Exact Mass: 240.13342
Exact Mass Matches: 240.13342
Found 500 metabolites which its exact mass value is equals to given mass value 240.13342
,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Anserine
C10H16N4O3 (240.12223459999998)
Anserine (beta-alanyl-N-3-methylhistidine) is a dipeptide containing beta-alanine and 3-methylhistidine. It is a derivative of carnosine, which had been methylated. The methyl group of anserine is added to carnosine by the enzyme S-adenosylmethionine: carnosine N-methyltransferase (PMID: 29484990). The enzyme is closely related to histamine N-methyltransferase and appears to be present in a majority of anserine-producing species (PMID: 23705015). Anserine is a generally a more metabolically stable derivative of carnosine. Anserine can be found in the skeletal muscle and brain of certain mammals (rabbits, cattle), migratory fish and birds. This dipeptide is normally absent from human tissues and body fluids, and its appearance there is usually an artifact of diet. Anserine can also arise from serum carnosinase deficiency. (OMIM 212200). Anserine was first discovered in goose muscle in 1929, and was named after this extraction (anser is Latin for goose). Anserine, which is water-soluble, is found at high levels in the muscles of different non-human vertebrates, with poultry, rabbit, tuna, plaice, and salmon having generally higher contents than other marine foods, beef, or pork (PMID: 31908682). An increase of urinary anserine excretion has been found in humans after the consumption of chicken, rabbit, and tuna and has been associated with intake of chicken, salmon, and, to a lesser extent, beef (PMID: 31908682). Anserine can undergo cleavage to give rise to 3-methylhistidine.(3-MH). The dipeptide balenine, common in some whales, cleaves to form 1-methylhistidine (1-MH) (PMID: 31908682). There is considerable confusion with regard to the nomenclature of the methylated nitrogen atoms on the imidazole ring of histidine and other histidine-containing peptides such as anserine. In particular, older literature (mostly prior to the year 2000) designated anserine (N-pi methylated) as beta-alanyl-N1-methyl-histidine, whereas according to standard IUPAC nomenclature, anserine is correctly named as beta-alanyl-N3-methyl-histidine. As a result, many papers published prior to the year 2000 incorrectly identified 1MH as a specific marker for dietary consumption of certain foods or various pathophysiological effects when they really were referring to 3MH or vice versa (PMID: 24137022). In particular balenine (a whale or snake-specific dipeptide with 1MH) was often confused with anserine (the poultry dipeptide with 3MH). An animal model study of Alzheimers disease using mice found that treatment with anserine reduced memory loss (PMID: 28974740). Anserine reduced glial inflammatory activity (particularly of astrocyte). The study also found that anserine-treated mice had greater pericyte surface area. The greater area of pericytes was commensurate with improved memory. The anserine-treated mice overall performed better on a spatial memory test (Morris Water Maze) (PMID: 28974740). A human study on 84 elderly subjects showed that subjects who took anserine and carnosine supplements for one year showed increased blood flow in the prefrontal cortex on MRI (PMID: 29896423). Acquisition and generation of the data is financially supported in part by CREST/JST. C26170 - Protective Agent > C275 - Antioxidant KEIO_ID A140; [MS2] KO008819 KEIO_ID A140; [MS3] KO008820 KEIO_ID A140 Anserine, a methylated form of Carnosine, is an orally active, natural Histidine-containing dipeptide found in skeletal muscle of vertebrates. Anserine is not cleaved by serum carnosinase and act as biochemical buffers, chelators, antioxidants, and anti-glycation agents. Anserine improves memory functions in Alzheimer's disease (AD)-model mice[1][2]. Anserine, a methylated form of Carnosine, is an orally active, natural Histidine-containing dipeptide found in skeletal muscle of vertebrates. Anserine is not cleaved by serum carnosinase and act as biochemical buffers, chelators, antioxidants, and anti-glycation agents. Anserine improves memory functions in Alzheimer's disease (AD)-model mice[1][2].
Pirbuterol
Pirbuterol is a beta-2 adrenergic bronchodilator. In vitro studies and in vivo pharmacologic studies have demonstrated that pirbuterol has a preferential effect on beta-2 Adrenergic receptors compared with isoproterenol. While it is recognized that beta-2 adrenergic receptors are the predominant receptors in bronchial smooth muscle, data indicate that there is a population of beta-2 receptors in the human heart, existing in a concentration between 10-50\\%. The precise function of these receptors has not been established. The pharmacologic effects of beta adrenergic agonist drugs, including pirbuterol, are at least in proof attributable to stimulation through beta adrenergic receptors of intracellular adenyl cyclase, the enzyme which catalyzes the conversion of adenosine triphosphate (AlP) to cyclic-3†,5†-adenosine monophosphate (c-AMP). Increased c-AMP levels are associated with relaxation of bronchial smooth muscle and inhibition of release of mediators of immediate hypersensitivity from cells, especially from mast cells. R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03C - Adrenergics for systemic use > R03CC - Selective beta-2-adrenoreceptor agonists R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03A - Adrenergics, inhalants > R03AC - Selective beta-2-adrenoreceptor agonists D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent > C319 - Bronchodilator C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents D020011 - Protective Agents > D002316 - Cardiotonic Agents D002317 - Cardiovascular Agents
Homocarnosine
C10H16N4O3 (240.12223459999998)
Homocarnosine is a normal human metabolite, the brain-specific dipeptide of gamma-aminobutyric acid (GABA) and histidine. (PMID 1266573). Increased concentration of CSF homocarnosine has been found in familial spastic paraplegia. (PMID 842287). Homocarnosinosis (an inherited disorder, OMIM 236130) is characterized by an elevated level of the dipeptide homocarnosine (Hca) in the Cerebrospinal fluid (CSF) and the brain and by carnosinuria and serum carnosinase deficiency, and can co-exist with paraplegia, retinitis pigmentosa, and a progressive mental deficiency. (PMID 3736769). In glial tumors of human brain the content of homocarnosine has been found to be lower than in brain tissue (PMID 1032224), while an increase in content of homocarnosine was observed in brain tissue of animals under experimental trauma of cranium. (PMID 1025883). Homocarnosine is a normal human metabolite, the brain-specific dipeptide of gamma-aminobutyric acid (GABA) and histidine. (PMID 1266573) Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID H013; [MS3] KO008992 KEIO_ID H013; [MS2] KO008991 KEIO_ID H013
Lapachenole
Lapachenole is a member of the class of compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Lapachenole is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Lapachenole can be found in mexican oregano, which makes lapachenole a potential biomarker for the consumption of this food product.
Ameltolide
C15H16N2O (240.12625659999998)
C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent Same as: D02892
Festuclavine
An alkaloid that is the 6,8beta-dimethyl derivative of ergoline.
Pheniramine
Pheniramine is only found in individuals that have used or taken this drug. It is one of the histamine H1 antagonists with little sedative action. It is used in treatment of hay fever, rhinitis, allergic dermatoses, and pruritus. [PubChem]Antihistamines such as pheniramine appear to compete with histamine for histamine H1- receptor sites on effector cells. The antihistamines antagonize those pharmacological effects of histamine which are mediated through activation of H1- receptor sites and thereby reduce the intensity of allergic reactions and tissue injury response involving histamine release. Antihistamines suppress the histamine-induced wheal (swelling) and flare (vasodilation) response by blocking the binding of histamine to its receptors on nerves, vascular smooth muscle, glandular cells, endothelium, and mast cells. They effectively exert competitive antagonism of histamine for H1-receptors. D - Dermatologicals > D04 - Antipruritics, incl. antihistamines, anesthetics, etc. > D04A - Antipruritics, incl. antihistamines, anesthetics, etc. > D04AA - Antihistamines for topical use R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AB - Substituted alkylamines D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D003879 - Dermatologic Agents > D000982 - Antipruritics D018926 - Anti-Allergic Agents
1-Acetoxy-4,6-tetradecadiene-8,10,12-triyne
1-Acetoxy-4,6-tetradecadiene-8,10,12-triyne is found in herbs and spices. 1-Acetoxy-4,6-tetradecadiene-8,10,12-triyne is isolated from roots of Tanacetum vulgare (tansy Isolated from roots of Tanacetum vulgare (tansy). 1-Acetoxy-4,6-tetradecadiene-8,10,12-triyne is found in herbs and spices.
L-Gizzerosine
C11H20N4O2 (240.15861800000002)
L-Gizzerosine is isolated from mackerel meal. L-Gizzerosine is produced as a contaminant during fish meal manufacturing by reaction between histidine and protein in the fish meat. Causes gizzard erosion ("black vomit") in chicks. Isolated from mackerel meal. Production as a contaminant during fish meal manufacturing by reaction between histidine and protein in the fish meat. Causes gizzard erosion ("black vomit") in chicks
(E)-3,5-Dimethoxystilbene
(E)-3,5-Dimethoxystilbene is isolated from wood of Pinus palustris (pitch pine
Phenethyl phenylacetate
Phenethyl phenylacetate is found in linden. Phenethyl phenylacetate is an imitation fruit flavouring ingredien Imitation fruit flavouring ingredient. Phenethyl phenylacetate is found in linden.
Balenine
C10H16N4O3 (240.12223459999998)
Balenine has been identified in the muscles of several species of mammal (including man), and the chicken. [HMDB] Balenine has been identified in the muscles of several species of mammal (including man), and the chicken.
Obtustyrene
Obtustyrene is found in common pea. Obtustyrene is a stress metabolite of pe Stress metabolite of pea. Obtustyrene is found in pulses and common pea.
Imiquimod
Imiquimod is an immune response modifier that acts as a toll-like receptor 7 agonist. Imiquimod is commonly used topically to treat warts on the skin of the genital and anal areas. Imiquimod does not cure warts, and new warts may appear during treatment. Imiquimod does not fight the viruses that cause warts directly, however, it does help to relieve and control wart production. miquimod is also used to treat a skin condition of the face and scalp called actinic keratoses and certain types of skin cancer called superficial basal cell carcinoma. D - Dermatologicals > D06 - Antibiotics and chemotherapeutics for dermatological use > D06B - Chemotherapeutics for topical use > D06BB - Antivirals C308 - Immunotherapeutic Agent > C129820 - Antineoplastic Immunomodulating Agent D007155 - Immunologic Factors > D007369 - Interferon Inducers D000970 - Antineoplastic Agents C274 - Antineoplastic Agent
alpha-((2,3-Dimethyl-1-aziridinyl)methyl)-2-nitro-1H-imidazole-1-ethanol
C10H16N4O3 (240.12223459999998)
Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-3-(phenylmethylene)-
3,3',5,5'-Tetramethylbenzidine
D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D002863 - Chromogenic Compounds D004396 - Coloring Agents
3-[2-(6-Methyl-2-pyridinyl)ethynyl]-2-cyclohexene-1-one O-methyloxime
C15H16N2O (240.12625659999998)
Photoantheole
4,4-dimethoxystilbene is a member of the class of compounds known as stilbenes. Stilbenes are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. 4,4-dimethoxystilbene is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 4,4-dimethoxystilbene can be found in anise, which makes 4,4-dimethoxystilbene a potential biomarker for the consumption of this food product.
DIMETILAN
C10H16N4O3 (240.12223459999998)
CONFIDENCE standard compound; INTERNAL_ID 752; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6865; ORIGINAL_PRECURSOR_SCAN_NO 6863 C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor CONFIDENCE standard compound; INTERNAL_ID 752; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6894; ORIGINAL_PRECURSOR_SCAN_NO 6893 CONFIDENCE standard compound; INTERNAL_ID 752; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6897; ORIGINAL_PRECURSOR_SCAN_NO 6895 CONFIDENCE standard compound; INTERNAL_ID 752; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6939; ORIGINAL_PRECURSOR_SCAN_NO 6936 CONFIDENCE standard compound; INTERNAL_ID 752; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6895; ORIGINAL_PRECURSOR_SCAN_NO 6893 CONFIDENCE standard compound; INTERNAL_ID 752; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6902; ORIGINAL_PRECURSOR_SCAN_NO 6900
N1-Cyclohexyl-2-(2-cyanoacetyl)hydrazine-1-carbothioamide
C10H16N4OS (240.10447659999997)
N-methyl-3-phenyl-3-(pyridin-2-yl)propanamide
C15H16N2O (240.12625659999998)
N-[3-phenyl-3-(pyridin-2-yl)propyl]formamide
C15H16N2O (240.12625659999998)
N,N-Dimethylcarbanilide
C15H16N2O (240.12625659999998)
CONFIDENCE standard compound; INTERNAL_ID 33
5-acetonyl-5-sec-butyl-barbituric acid|5-Acetonyl-5-sec-butyl-barbitursaeure
C11H16N2O4 (240.11100159999998)
trans-9-hydroxy-3-methyl-8-oxo-dodec-trans-6-en-4-olide
heptadeca-1,9t-diene-11,13,15-triyn-8-ol|trans-Heptadecadien-(1.9)-triin-(11.13.15)-ol-(8)
spiro[1,2,3,4-tetrahydrobeta-carboline-1,1-cyclohexane]
(5E,7E,9Z,15E)-5,7,9,15-Heptadecatetraene-11,13-diyn-4-ol
(-)-12-hydroxyjasmonic acid methyl ester|(-)-methyl 12-hydroxyjasmonate|(1R,2R)-Methyl-5-hydroxyjasmonate|5-hydroxyjasmonic acid methyl ester|methyl (1R,2R)-5-hydroxyjasmonate|methyl (1S,2R,2Z)-2-(5-hydroxy-2-pentenyl)-3-oxo-cyclopentaneacetate
7,8-Epoxide-(E,E,E)-1,7,9,15-Heptadecatetraene-11,13-diyne|hepta-deca-1,9E,15E-trien-11,13-diyn-7,8-epoxide
6-Norsetoclavine|8-methyl-9,10-didehydro-ergolin-8-ol|Norsetoclavin|norsetoclavine
C15H16N2O (240.12625659999998)
(all-E)-1,7,9,15-Heptadecatetraene-11,13-diyn-6-ol
(R)-4-isopropenyl-3-methoxy-1-(3-methyl-2-oxo-butyl)-imidazolidin-2-one|Alchorneinon|Alchorneinone
(2beta,3beta,5alpha,6alpha,7E)-5,6-Epoxy-2,3-dihydroxy-7-megastigmen-9-one
(3R)-heptadeca-1,9(Z),11(Z),16-tetraene-4,6-diyne-3-ol|didehydrofalcarinol
7,9,15-Heptodecatriene-11,13-diynal|heptadeca-7t,9t,15t-triene-11,13-diynal
2-methylidenepropane-1,3-diyl 1-((Z)-2-methyl-2-butenoate) 3-isobutyrate
1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-2-methyl-1-(2-methyl-2-propenyl)-
(1RS,9RS)-3-hydroxymethyl-8Z-(2E-pentenyliden)-2,6-dioxa-spiro<4.4>nonanol-9|(1RS,9RS)-3-hydroxymethyl-8Z-(2E-pentenyliden)-2,6-dioxa-spiro[4.4]nonanol-9|9-Hydroxy-8-(2-pentenylidene)-1,6-dioxaspiro[4,4]nonane-2-methanol
(E)-1,8,16-Heptadecatriene-4,6-diyn-3-one|heptadeca-1,8t,16-triene-4,6-diyn-3-one
2-beta-alanylamino-3-(1(3)H-imidazol-4-yl)-butyric acid|3-Methyl-N$a--L-histidin
C10H16N4O3 (240.12223459999998)
methyl (2Z,4E)-3-methoxycarbonyl-2-methyl-2,4-nonadienoate
(E)-4-((rel-3R,4S,6R)-4-hydroxy-4-methyl-6-(2-oxopropyl)-tetrahydro-2H-pyran-3-yl)but-3-en-2-one|quamopyran
(6S,7R,8R,9S)-6-oxaspiro-7,8-dihydroxymegastigman-4-en-3-one|tubiflorone
6-hexyl-3-methyl-(3S,3aS,6R,6aR)-perhydrofuro[3,4-b]furan-2,4-dione
(all-E)-1,4,8,10,16-Heptadecapentaen-6-yn-3-one|heptadeca-1,4t,8t,10t,16-pentaen-6-yn-3-one|Heptadeca-pentaen-(1,4t,8t,10t,16)-in-(6)-on-(3)
(2E,8E,10E)-heptadeca-2,8,10-triene-4,6-diyn-1-al|all-trans-Heptadecatrien-(2.8.10)-diin-(4.6)-al|enanthetal|heptadeca-2t,8t,10t-triene-4,6-diynal|oenanthetal
1-(3-(Methylthio)-butyryl)-2,6,6-trimethylcyclohexene
1, 2-Dihydroxy-Flavacol|1-hydroxy-6-(2-hydroxy-2-methyl-propyl)-3-isobutyl-1H-pyrazin-2-one|beta-Hydroxyneoaspergillinsaeure
enanthetone|Heptadeca-7t,9t,15t-trien-11,13-diin-4-on|heptadeca-7t,9t,15t-triene-11,13-diyn-4-one|Oenantheton|oenanthetone
pheniramine
D - Dermatologicals > D04 - Antipruritics, incl. antihistamines, anesthetics, etc. > D04A - Antipruritics, incl. antihistamines, anesthetics, etc. > D04AA - Antihistamines for topical use R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AB - Substituted alkylamines D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D003879 - Dermatologic Agents > D000982 - Antipruritics D018926 - Anti-Allergic Agents CONFIDENCE Parent Substance with Reference Standard (Level 1); INTERNAL_ID 1500 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3005 EAWAG_UCHEM_ID 3005; CONFIDENCE standard compound
imiquimod
D - Dermatologicals > D06 - Antibiotics and chemotherapeutics for dermatological use > D06B - Chemotherapeutics for topical use > D06BB - Antivirals C308 - Immunotherapeutic Agent > C129820 - Antineoplastic Immunomodulating Agent D007155 - Immunologic Factors > D007369 - Interferon Inducers D000970 - Antineoplastic Agents C274 - Antineoplastic Agent
L-Anserine
C10H16N4O3 (240.12223459999998)
MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; MYYIAHXIVFADCU-QMMMGPOBSA-N_STSL_0210_L-Anserine_0500fmol_190326_S2_LC02MS02_048; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. Anserine, a methylated form of Carnosine, is an orally active, natural Histidine-containing dipeptide found in skeletal muscle of vertebrates. Anserine is not cleaved by serum carnosinase and act as biochemical buffers, chelators, antioxidants, and anti-glycation agents. Anserine improves memory functions in Alzheimer's disease (AD)-model mice[1][2]. Anserine, a methylated form of Carnosine, is an orally active, natural Histidine-containing dipeptide found in skeletal muscle of vertebrates. Anserine is not cleaved by serum carnosinase and act as biochemical buffers, chelators, antioxidants, and anti-glycation agents. Anserine improves memory functions in Alzheimer's disease (AD)-model mice[1][2].
Homocarnosine
C10H16N4O3 (240.12223459999998)
A histidine derivative that is histidine in which one of the hydrogens attached to the alpha-amino group has been replaced by a 4-aminobutanoyl group.
NPE_241.1335_10.3
C15H16N2O (240.12625659999998)
CONFIDENCE Tentative identification: most likely structure (Level 3); INTERNAL_ID 1108
NPE_241.1335_10.8
C15H16N2O (240.12625659999998)
CONFIDENCE Tentative identification: most likely structure (Level 3); INTERNAL_ID 1113
Anserine
C10H16N4O3 (240.12223459999998)
A dipeptide comprising of beta-alanine and 3-methyl-L-histidine units. C26170 - Protective Agent > C275 - Antioxidant Anserine, a methylated form of Carnosine, is an orally active, natural Histidine-containing dipeptide found in skeletal muscle of vertebrates. Anserine is not cleaved by serum carnosinase and act as biochemical buffers, chelators, antioxidants, and anti-glycation agents. Anserine improves memory functions in Alzheimer's disease (AD)-model mice[1][2]. Anserine, a methylated form of Carnosine, is an orally active, natural Histidine-containing dipeptide found in skeletal muscle of vertebrates. Anserine is not cleaved by serum carnosinase and act as biochemical buffers, chelators, antioxidants, and anti-glycation agents. Anserine improves memory functions in Alzheimer's disease (AD)-model mice[1][2].
diethyldiallylmalonate
CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1054
Tetramethylbenzidine
CONFIDENCE standard compound; INTERNAL_ID 875; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7009; ORIGINAL_PRECURSOR_SCAN_NO 7004 D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D002863 - Chromogenic Compounds D004396 - Coloring Agents CONFIDENCE standard compound; INTERNAL_ID 875; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7044; ORIGINAL_PRECURSOR_SCAN_NO 7042 CONFIDENCE standard compound; INTERNAL_ID 875; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7048; ORIGINAL_PRECURSOR_SCAN_NO 7044 CONFIDENCE standard compound; INTERNAL_ID 875; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7061; ORIGINAL_PRECURSOR_SCAN_NO 7059 CONFIDENCE standard compound; INTERNAL_ID 875; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7072; ORIGINAL_PRECURSOR_SCAN_NO 7068
TMB (hydrochloride hydrate)
Gizzerosine
C11H20N4O2 (240.15861800000002)
(6-aminonaphthalen-2-yl)-pyrrolidin-1-ylmethanone
C15H16N2O (240.12625659999998)
4-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one
3-amino-N-(2,6-dimethylphenyl)benzamide
C15H16N2O (240.12625659999998)
tetrabarbital
C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C67084 - Barbiturate
3,4-difluorophenylboronic acid pinacol ester
C12H15BF2O2 (240.11331040000002)
Xenbucin
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic
diethyl 1-amino-3-methyl-1h-pyrrole-2,4-dicarboxylate
C11H16N2O4 (240.11100159999998)
2-[1-(2-METHYLBENZYL)-3-OXO-2-PIPERAZINYL]-ACETIC ACID
C15H16N2O (240.12625659999998)
Benzene,1-methoxy-4-[[(2E)-3-phenyl-2-propen-1-yl]oxy]-
3,6-bis(2-hydroxyethyl)-2-Pyrazinepropanoic acid
C11H16N2O4 (240.11100159999998)
8-(P-TOLYL)-2,3,4,5-TETRAHYDROPYRIDO[3,2-F][1,4]OXAZEPINE
C15H16N2O (240.12625659999998)
METHYL 7-(3-HYDROXY-5-OXOCYCLOPENT-1-EN-1-YL)HEPTANOATE
tert-butyl 8-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate
Uracil,1,3-dimethyl-5-N-methylacetamido-6-methylamino- (6CI)
C10H16N4O3 (240.12223459999998)
2-Methyl-2-propanyl 4-cyano-4-methoxy-1-piperidinecarboxylate
3-(2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-3-YL)PROPANOIC ACID
C11H16N2O4 (240.11100159999998)
2-(2,6-DIFLUOROPHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE
C12H15BF2O2 (240.11331040000002)
3-Benzylidene camphor
D020011 - Protective Agents > D011837 - Radiation-Protective Agents > D013473 - Sunscreening Agents D003879 - Dermatologic Agents D003358 - Cosmetics
l-(+)-threo-2-(n,n-dimethylamino)-1-(4-nitrophenyl)-1,3-propanediol
C11H16N2O4 (240.11100159999998)
lithium,2-[(4-methylpiperazin-1-yl)methyl]benzoate
C13H17LiN2O2 (240.14500120000002)
4,4-Dimethoxystilbene
4,4-dimethoxystilbene is a member of the class of compounds known as stilbenes. Stilbenes are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. 4,4-dimethoxystilbene is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 4,4-dimethoxystilbene can be found in anise, which makes 4,4-dimethoxystilbene a potential biomarker for the consumption of this food product.
2-Bromo-6-methoxyimidazo[1,2-a]pyridine
C11H16N2O4 (240.11100159999998)
2-[bis(2-hydroxyethyl)amino]ethanol,propane,titanium
3-(4-hydroxypiperidine-1-carbonyl)piperidine-1-carbaldehyde
1-butyl-2,3-dimethylimidazolium tetrafluoroborate
C9H17BF4N2 (240.14208399999998)
3-(2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl)phenol
C15H16N2O (240.12625659999998)
4-AMINO-N-(1-PHENYLETHYL)BENZAMIDE
C15H16N2O (240.12625659999998)
METHYL (R)-(+)-3-HYDROXY-5-OXO-1-CYCLOPENTENE-1-HEPTANOATE
6-amino-5-(butylamino)-1-propylpyrimidine-2,4-dione
C11H20N4O2 (240.15861800000002)
2-(3-hexylthiophen-2-yl)-1,3-dioxolane
C13H20O2S (240.11839400000002)
3-[(2,4-Dimethyl-1-penten-3-yl)oxy]phthalonitrile
C15H16N2O (240.12625659999998)
Furan-2-ylmethyl-[2-(1H-indol-3-yl)-ethyl]-amine
C15H16N2O (240.12625659999998)
2-{1-[(5-METHYL-2-FURYL)METHYL]-3-OXO-2-PIPERAZINYL}ACETIC ACID
C15H16N2O (240.12625659999998)
4-[4-(TERT-BUTYL)PHENOXY]ANILINE HYDROCHLORIDE
C15H16N2O (240.12625659999998)
3-(2-METHOXYETHYL)PIPERIDINE HYDROCHLORIDE
C15H16N2O (240.12625659999998)
4-(4-FLUORO-2-NITROPHENYL)MORPHOLINE
C15H16N2O (240.12625659999998)
Pyrrolidine, 1-[[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)thio]acetyl]- (9CI)
C10H16N4OS (240.10447659999997)
2,4-Difluorophenylboronic acid, pinacol ester
C12H15BF2O2 (240.11331040000002)
3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanenitrile
C15H16N2O (240.12625659999998)
Ethyl 4-(1-hydroxy-1-methylethyl)-2-propyl-imidazole-5-carboxylate
1-((BENZO[D]THIAZOL-2-YL)METHYL)HYDRAZINE
C15H16N2O (240.12625659999998)
6-benzyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one
C15H16N2O (240.12625659999998)
2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]pyridin-3-amine
C15H16N2O (240.12625659999998)
2-cyanoguanidine,formaldehyde,1,3,5-triazine-2,4,6-triamine
5,5-dimethyl-2-naphthalen-1-yl-1,3,2-dioxaborinane
C15H17BO2 (240.13215320000003)
2-(2,4-DIBROMO-6-METHYLPHENOXY)ACETIC ACID
C15H16N2O (240.12625659999998)
tert-Butyl 4-(cyanomethyl)-4-hydroxypiperidine-1-carboxylate
1-(2-METHOXYETHYL)-3-PYRROLIDINYL]METHANOL
C15H16N2O (240.12625659999998)
6-Benzyl-5,6,7,8-tetrahydro-2,6-naphthyridin-1(2H)-one
C15H16N2O (240.12625659999998)
5-CHLORO-2,4-DIMETHOXY-BENZENESULFONYL CHLORIDE
C15H16N2O (240.12625659999998)
2-AMINO-6-METHYL-N-(O-TOLYL)BENZAMIDE
C15H16N2O (240.12625659999998)
N-[3-(Benzylamino)phenyl]acetamide
C15H16N2O (240.12625659999998)
1,3-Diisopropylimidazolium tetrafluoroborate
C9H17BF4N2 (240.14208399999998)
β-Phenylhydrocinnamic acid hydrazide
C15H16N2O (240.12625659999998)
(S)-TERT-BUTYL (1-(5-FLUOROPYRIDIN-2-YL)ETHYL)CARBAMATE
C12H17FN2O2 (240.12739940000003)
(S)-(-)-1-Methyl-2-(1-naphthylaminomethyl)pyrrolidine
(2,2-DIETHOXYETHYL)(P-TOLYL)SULFANE
C13H20O2S (240.11839400000002)
1-ACETYL-1,2,3,4-TETRAHYDRO-QUINOLINE-6-SULFONYL CHLORIDE
C15H16N2O (240.12625659999998)
(1-cyclohexyl-2,5-dioxoimidazolidin-4-yl)acetic acid(SALTDATA: FREE)
C11H16N2O4 (240.11100159999998)
(1R,2R)-(-)-2-BENZYLOXYCYCLOHEXYLAMINE
C11H16N2O4 (240.11100159999998)
(2R,4S)-1-(tert-butoxycarbonyl)-4-cyanopyrrolidine-2-carboxylic acid
C11H16N2O4 (240.11100159999998)
(2R,4R)-1-(tert-butoxycarbonyl)-4-cyanopyrrolidine-2-carboxylic acid
C11H16N2O4 (240.11100159999998)
(4-Propyl-4-biphenylyl)boronic acid
C15H17BO2 (240.13215320000003)
1-(dimethylamino)-3-(4-nitrophenoxy)propan-2-ol
C11H16N2O4 (240.11100159999998)
TERT-BUTYL 4-(5-CHLORO-1H-PYRROLO[2,3-B]PYRIDIN-4-YL)PIPERAZINE-1-CARBOXYLATE
C15H16N2O (240.12625659999998)
4-(PYRROLIDIN-1-YLMETHYL)PIPERIDINE DIHYDROCHLORIDE
2-Methyl-2-propanyl 4-cyano-4-(hydroxymethyl)-1-piperidinecarboxylate
Benmoxin
C15H16N2O (240.12625659999998)
C471 - Enzyme Inhibitor > C667 - Monoamine Oxidase Inhibitor
(2S,4S)-1-(tert-butoxycarbonyl)-4-cyanopyrrolidine-2-carboxylic acid
C11H16N2O4 (240.11100159999998)
2,3-difluorophenylboronic acid pinacol ester
C12H15BF2O2 (240.11331040000002)
Propanedioic acid,2-(2-cyclohexen-1-yl)-, 1,3-diethyl ester
[4-(6-sulfanylhexoxy)phenyl]methanol
C13H20O2S (240.11839400000002)
2-(3,5-Difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
C12H15BF2O2 (240.11331040000002)
6-Amino-1,3-dipropyl-5-nitrosouracil
C10H16N4O3 (240.12223459999998)
PIPERIDIN-4-YL-QUINOLIN-3-YL-METHANONE
C15H16N2O (240.12625659999998)
tert-butyl 2-oxo-1,7-diazaspiro[3.5]nonane-7-carboxylate
TERT-BUTYL 2,7-DIAZASPIRO[3.5]NONANE-7-CARBOXYLATE HYDROCHLORIDE
3,3,5,5-TETRAMETHYL-[1,1-BIPHENYL]-4,4-DIAMINE DIHYDROCHLORIDE HYDRATE
5,5-dimethyl-1,3-bis(oxiranylmethyl)imidazolidine-2,4-dione
C11H16N2O4 (240.11100159999998)
1-Methyl-3-pentylimidazolium Tetrafluoroborate
C9H17BF4N2 (240.14208399999998)
11b-methyl-2,5,6,11-tetrahydro-1H-pyrrolo[5,1-a]$b-carbolin-3-one
C15H16N2O (240.12625659999998)
tert-Butyl 2-oxo-1,7-diazaspiro[4.4]nonane-7-carboxylate
N-(TERT-BUTYL)-3-ISOPROPYL-4-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOLE-1-CARBOXAMIDE
C11H20N4O2 (240.15861800000002)
1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid
C11H16N2O4 (240.11100159999998)
3-(HYDROXYIMINO)-8-AZABICYCLO[3.2.1]OCTANE-8-CARBOXYLICACID1,1-DIMETHYLETHYLESTER
3-methyl-3,9-diazaspiro[5.5]undecane dihydrochloride
methyl 7-[(3S)-3-hydroxy-5-oxocyclopenten-1-yl]heptanoate
tert-Butyl 3-((dimethylamino)methylene)-4-oxopyrrolidine-1-carboxylate
2-amino-N-(1-phenylethyl)benzamide
C15H16N2O (240.12625659999998)
Buterazine
D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents
2-[1-(3-METHYLBENZYL)-3-OXO-2-PIPERAZINYL]-ACETIC ACID
C15H16N2O (240.12625659999998)
3-Fluoro-4-[2-(4-morpholinyl)ethoxy]phenylamine
C12H17FN2O2 (240.12739940000003)
TERT-BUTYL 6-OXO-2,7-DIAZASPIRO[4.4]NONANE-2-CARBOXYLATE
Ronopterin
C9H16N6O2 (240.13346760000002)
C471 - Enzyme Inhibitor > C29574 - Nitric Oxide Synthase Inhibitor
3-[2-(6-Methyl-2-pyridinyl)ethynyl]-2-cyclohexene-1-one O-methyloxime
C15H16N2O (240.12625659999998)
ABP688 is a high affinity human mGluR5 antagonist with anKi of 1.7 nM. Radioisotope-labeled ABP688 can be used as a PET tracer for clinical imaging of the mGlu5 receptor[1].
4-propan-2-yl-N-(3-pyridinyl)benzamide
C15H16N2O (240.12625659999998)
3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-1-phenyl-2-propen-1-one
C15H16N2O (240.12625659999998)
(S)-2-Hydrazino-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropionic acid
C11H16N2O4 (240.11100159999998)
Decarbamoyl-alpha-dihydrosaxitoxin
C9H16N6O2 (240.13346760000002)
2-[3-(2-Cyanopropan-2-yl)-5-formylphenyl]-2-methylpropanenitrile
C15H16N2O (240.12625659999998)
(2R)-2-phenyl-N-pyridin-4-ylbutanamide
C15H16N2O (240.12625659999998)
(12bs)-1,2,3,4,12,12b-Hexahydroindolo[2,3-A]quinolizin-7(6h)-One
C15H16N2O (240.12625659999998)
Ameltolide
C15H16N2O (240.12625659999998)
C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent Same as: D02892
1-(6,8-Dimethyl-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl)ethanone
C15H16N2O (240.12625659999998)
(2S)-2-[(3-ammoniopropanoyl)amino]-3-(1-methyl-1H-imidazol-5-yl)propanoate
C10H16N4O3 (240.12223459999998)
(2S)-2-azaniumyl-5-{[2-(1H-imidazol-4-yl)ethyl]amino}-5-oxopentanoate
C10H16N4O3 (240.12223459999998)
(-)-2-(Tert-butylamino)-3-chloropropiophenone
C13H19ClNO+ (240.11550939999998)
D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065690 - Cytochrome P-450 CYP2D6 Inhibitors D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018765 - Dopamine Uptake Inhibitors D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents D049990 - Membrane Transport Modulators D000077444 - Smoking Cessation Agents
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoic acid
2-[(6R)-6-hydroxy-6-methyl-5-oxooctyl]-2H-furan-5-one
N-Ethylharmine
C15H16N2O (240.12625659999998)
A member of the class of beta-carbolines that is 9H-beta-carboline substituted by a ethyl group at position 9, methoxy group at position 7 and a methyl group at position 1. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity.
4-phenyl-N-(2-pyridinyl)butanamide
C15H16N2O (240.12625659999998)
N-(2,5-difluorophenyl)-2-(1-pyrrolidinyl)acetamide
[(1S)-6-acetamido-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
3-oxo-3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propanenitrile
C15H16N2O (240.12625659999998)
1-(L-norvalin-5-yl)pyrraline
C11H16N2O4 (240.11100159999998)
An N-substituted pyrraline formed via Maillard reaction of L-ornithine with glucose.
Barbituric acid, 5-ethyl-5-(1-methyl-3-oxobutyl)-
C11H16N2O4 (240.11100159999998)
1-Methyl-3-propyl-1H-pyrazole-5-carboxylic acid, TMS derivative
C11H20N2O2Si (240.12939800000004)
Methyl (1S,2R,(4A)R,8S,(8A)R)-1,2,3,5,6,7,8,(8A)-octahydro-8-hydroxy-2-methylnaphthalen-4(4A)H)-one-1-carboxylate
1-Phenyl-5-methoxybicyclo(3.2.2)nona-3,6-dien-2-one
PIRBUTEROL
R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03C - Adrenergics for systemic use > R03CC - Selective beta-2-adrenoreceptor agonists R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03A - Adrenergics, inhalants > R03AC - Selective beta-2-adrenoreceptor agonists D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent > C319 - Bronchodilator C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents D020011 - Protective Agents > D002316 - Cardiotonic Agents D002317 - Cardiovascular Agents
N(alpha)-gamma-L-Glutamylhistamine
C10H16N4O3 (240.12223459999998)
Histamine having a gamma-L-glutamyl group attached to the side-chain nitrogen.
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoic acid
A dioxo monocarboxylic acid that consists of hydrindane bearing oxo and hydroxy substituents at positions 1 and 5 respectively as well as a 2-carboxyethyl substituent at position 4 (the 3aS,4S,5R,7aS diastereomer).
anserine zwitterion
C10H16N4O3 (240.12223459999998)
Zwitterionic form of anserine.
N(alpha)-gamma-L-glutamylhistamine zwitterion
C10H16N4O3 (240.12223459999998)
Zwitterionic form of N(alpha)-gamma-L-glutamylhistamine.
L-Homocarnosine
C10H16N4O3 (240.12223459999998)
A homocarnosine that has S configuration.
L-homocarnosine zwitterion
C10H16N4O3 (240.12223459999998)
A zwitterion arising from transfer of a proton from the carboxy to the amino group of L-homocarnosine; major species at pH 7.3.
1-(2-phenylethyl)-6h,7h,8h-pyrrolo[1,2-a]pyrazin-4-one
C15H16N2O (240.12625659999998)
2-[(3s,5r)-5-hexyl-2-oxooxolan-3-yl]prop-2-enoic acid
(3z,4s,5r,7r)-7-(hydroxymethyl)-3-[(2e)-pent-2-en-1-ylidene]-1,6-dioxaspiro[4.4]nonan-4-ol
(1s,5s,8s)-8-hydroxy-8-[(1e)-3-hydroxybut-1-en-1-yl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
n-[(1s)-1-(acetyloxy)-octahydroindolizin-6-yl]ethanimidic acid
(5s)-5-(6-hydroxy-6-methyl-5-oxooctyl)-5h-furan-2-one
(2e,8z,10e)-heptadeca-2,8,10,16-tetraen-4,6-diyn-1-ol
(4-methylidene-5-oxooxolan-3-yl)methyl 5-methylhexanoate
1-hydroxy-6-methoxy-3-(2-methylpropyl)-3h,6h,7h,8h,8ah-pyrrolo[1,2-a]pyrazin-4-one
(2z,4e,8e,10e)-heptadeca-2,4,8,10,16-pentaen-6-ynal
(3as,4r,10s,10as)-4-(hydroxymethyl)-2,6-diimino-octahydropyrrolo[1,2-c]purin-10-ol
C9H16N6O2 (240.13346760000002)
(2r,3r)-2-(hex-5-en-1-yl)-3-[(1e,7e)-nona-1,7-dien-3,5-diyn-1-yl]oxirane
1,4-dimethyl 2-(hex-1-en-1-yl)-3-methylbut-2-enedioate
1-(1-hydroxy-2-methoxyethyl)-4-methoxy-beta-carboline
C15H16N2O (240.12625659999998)
{"Ingredient_id": "HBIN000435","Ingredient_name": "1-(1-hydroxy-2-methoxyethyl)-4-methoxy-beta-carboline","Alias": "NA","Ingredient_formula": "C15H16N2O","Ingredient_Smile": "NA","Ingredient_weight": "272.303","OB_score": "NA","CAS_id": "89915-40-2","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "9714","PubChem_id": "NA","DrugBank_id": "NA"}
13-carboxy-blumenol c
{"Ingredient_id": "HBIN001151","Ingredient_name": "13-carboxy-blumenol c","Alias": "NA","Ingredient_formula": "C13H20O4","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "3165","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
6,7-seco-agroclavine
{"Ingredient_id": "HBIN012101","Ingredient_name": "6,7-seco-agroclavine","Alias": "NA","Ingredient_formula": "C16H20N2","Ingredient_Smile": "CC(=CC1C(CC2=CNC3=CC=CC1=C23)NC)C","Ingredient_weight": "240.34 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "19590","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "155090","DrugBank_id": "NA"}
6-isohexenyl-alpha-naphthoquinone
{"Ingredient_id": "HBIN012476","Ingredient_name": "6-isohexenyl-alpha-naphthoquinone","Alias": "6-isohexenyl-\u03b1-naphthoquinone","Ingredient_formula": "C16H16O2","Ingredient_Smile": "CC(=CCCC1=CC2=C(C=C1)C(=O)C=CC2=O)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "31354;11452","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
apocynol b
{"Ingredient_id": "HBIN016507","Ingredient_name": "apocynol b","Alias": "NA","Ingredient_formula": "C13H20O4","Ingredient_Smile": "CC(C=CC1(C(=CC(=O)CC1(C)C)CO)O)O","Ingredient_weight": "240.29 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "1528","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "10977562","DrugBank_id": "NA"}
4,5-dihydroxy-3-(1-hydroxyhex-4-en-1-yl)-2,5-dimethylcyclopent-2-en-1-one
1-methoxy-4-[(1e)-2-(3-methoxyphenyl)ethenyl]benzene
(6r,7r)-n-methyl-7-(2-methylprop-1-en-1-yl)-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,8(12),9-tetraen-6-amine
(4s,5r,9s)-9-acetyl-4,6,6-trimethyl-1,8-dioxaspiro[4.5]decan-2-one
1-methoxy-4-[(1z)-2-(3-methoxyphenyl)ethenyl]benzene
5-[5-(buta-1,3-dien-1-yl)-4-hydroxyoxolan-3-yl]pent-4-ene-2,3-diol
4-(2-methylpropyl)pyrrolo[2,3-c]quinolin-3-ol
C15H16N2O (240.12625659999998)
2-methyl-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione
(5s)-5-(6-hydroxy-6-methyl-7-oxooctyl)-5h-furan-2-one
(3as,4r,10r,10as)-4-(hydroxymethyl)-2,6-diimino-octahydropyrrolo[1,2-c]purin-10-ol
C9H16N6O2 (240.13346760000002)
1-hydroxy-6-(1-hydroxy-2-methylpropyl)-3-(2-methylpropyl)pyrazin-2-one
(3s,6r,8as)-1-hydroxy-6-methoxy-3-(2-methylpropyl)-3h,6h,7h,8h,8ah-pyrrolo[1,2-a]pyrazin-4-one
7-(hydroxymethyl)-3-(pent-2-en-1-ylidene)-1,6-dioxaspiro[4.4]nonan-4-ol
8-hydroxy-8-(3-hydroxybut-1-en-1-yl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
(4r)-3-methoxy-1-(3-methyl-2-oxobutyl)-4-(prop-1-en-2-yl)imidazolidin-2-one
(3z,4s,5s,7r)-7-(hydroxymethyl)-3-[(2e)-pent-2-en-1-ylidene]-1,6-dioxaspiro[4.4]nonan-4-ol
3-butyl-1h-pyrazolo[1,5-b]isoquinolin-9-one
C15H16N2O (240.12625659999998)
(2r)-2-amino-6-{[2-(3h-imidazol-4-yl)ethyl]amino}hexanoic acid
C11H20N4O2 (240.15861800000002)
(z)-n-(2-{5-[(1e)-3-methylbuta-1,3-dien-1-yl]-1h-indol-3-yl}ethylidene)hydroxylamine
C15H16N2O (240.12625659999998)
(4s)-4-[(1e,3s)-3,4-dihydroxybut-1-en-1-yl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
(2e,8e,10e)-heptadeca-2,8,10,16-tetraen-4,6-diyn-1-ol
6-(2-butoxyethyl)-4-hydroxy-3,5-dimethylpyran-2-one
(1r,5r,8r)-8-hydroxy-8-[(1e,3r)-3-hydroxybut-1-en-1-yl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
4-hydroxy-4-[3-(1-hydroxyethyl)oxiran-2-yl]-3,5,5-trimethylcyclohex-2-en-1-one
(3z,4r,5r,7s)-7-(hydroxymethyl)-3-[(2e)-pent-2-en-1-ylidene]-1,6-dioxaspiro[4.4]nonan-4-ol
(2z,8e,10e)-heptadeca-2,8,10,16-tetraen-4,6-diyn-1-ol
4-hydroxy-6-(5-hydroxy-5-methylhexyl)-3-methylpyran-2-one
1-hydroxy-6-(2-hydroxybutan-2-yl)-3-(2-methylpropyl)pyrazin-2-one
(4e,8e,10e)-heptadeca-1,4,8,10,16-pentaen-6-yn-3-one
(1r,5r,8r)-8-hydroxy-8-[(1e,3s)-3-hydroxybut-1-en-1-yl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
1-{5-[(1r,2s)-1,2-dihydroxyheptyl]furan-2-yl}ethanone
3-methoxy-1-(3-methyl-2-oxobutyl)-4-(prop-1-en-2-yl)imidazolidin-2-one
(3s,9z,11z)-heptadeca-1,9,11,16-tetraen-4,6-diyn-3-ol
(1r,5r,8s)-8-hydroxy-8-[(1e,3s)-3-hydroxybut-1-en-1-yl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
(2e,6e)-10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid
4-(3-oxobutan-2-yl)-2-(sec-butyl)-4,5-dihydrofuran-3-carboxylic acid
4-hydroxy-6-[(2s)-2-hydroxyheptyl]-3-methylpyran-2-one
(3s,3as,4s,7r,11as)-4,7-dihydroxy-3-methyl-3h,3ah,4h,5h,6h,7h,8h,9h,11ah-cyclodeca[b]furan-2-one
1-[4-(2-hydroxyethyl)phenoxy]-3-methylbutane-2,3-diol
(3r,9z,11z)-heptadeca-1,9,11,16-tetraen-4,6-diyn-3-ol
(2e,4z,8e,10e)-heptadeca-2,4,8,10,16-pentaen-6-ynal
2-[(3r,5r)-5-hexyl-2-oxooxolan-3-yl]prop-2-enoic acid
1,4-dimethyl (2z)-2-[(1e)-hex-1-en-1-yl]-3-methylbut-2-enedioate
(2r,3r,4e)-5-[(3s,4r,5s)-5-[(1e)-buta-1,3-dien-1-yl]-4-hydroxyoxolan-3-yl]pent-4-ene-2,3-diol
1-hydroxy-6-[(2s)-2-hydroxybutan-2-yl]-3-(2-methylpropyl)pyrazin-2-one
(4s)-4-hydroxy-4-[(2s,3r)-3-[(1s)-1-hydroxyethyl]oxiran-2-yl]-3,5,5-trimethylcyclohex-2-en-1-one
(2e,4e,8e,10e)-heptadeca-2,4,8,10,16-pentaen-6-ynal
(4s)-4-[(2r)-3-oxobutan-2-yl]-2-(sec-butyl)-4,5-dihydrofuran-3-carboxylic acid
1-[(3r,6r,7s)-1,7-dihydroxy-3,6-dimethyl-4-oxatricyclo[4.3.1.0³,⁷]decan-9-yl]ethanone
8-hydroxy-8-[(1e)-3-hydroxybut-1-en-1-yl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
6-hexyl-3-methyl-tetrahydrofuro[3,4-b]furan-2,4-dione
1-[5-(1-methoxypent-4-en-1-yl)furan-2-yl]propane-1,2-diol
3-[2-(2-methylpropyl)-1,3-oxazol-5-yl]-1h-indole
C15H16N2O (240.12625659999998)
(4s,5s)-4,5-dihydroxy-3-[(1r,4e)-1-hydroxyhex-4-en-1-yl]-2,5-dimethylcyclopent-2-en-1-one
4-(3,4-dihydroxybut-1-en-1-yl)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
(4s)-4-hydroxy-4-[(2r,3s)-3-[(1r)-1-hydroxyethyl]oxiran-2-yl]-3,5,5-trimethylcyclohex-2-en-1-one
3-[(3-methylimidazol-4-yl)methyl]-1-phenylbut-3-en-1-one
C15H16N2O (240.12625659999998)
10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid
(2s)-2-[(3-amino-1-hydroxypropylidene)amino]-3-(3-methylimidazol-4-yl)propanoic acid
C10H16N4O3 (240.12223459999998)