Exact Mass: 190.1106074
Exact Mass Matches: 190.1106074
Found 500 metabolites which its exact mass value is equals to given mass value 190.1106074,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
(S)-3-Butyl-1(3H)-isobenzofuranone
Butylphthalide is a member of benzofurans. Butylphthalide has been used in trials studying the prevention of Restenosis. Butylphthalide is a natural product found in Ligusticum striatum, Angelica sinensis, and other organisms with data available. See also: Celery Seed (part of); Angelica sinensis root oil (part of). Potential nutriceutical. 3-Butyl-1(3H)-isobenzofuranone is found in many foods, some of which are dill, parsley, lovage, and wild celery. C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents 3-Butyl-1(3H)-isobenzofuranone is found in dill. Potential nutriceutical. D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D020011 - Protective Agents Butylphthalide (3-n-Butylphthalide) is an active molecule against cerebral ischemia. It was originally isolated from celery species and has been shown to be effective in stroke animal models. Butylphthalide (3-n-Butylphthalide) is an active molecule against cerebral ischemia. It was originally isolated from celery species and has been shown to be effective in stroke animal models.
Ligusticide
Ligusticide, also known as ligustilide, (E)-isomer or (Z)-ligustilide, is a member of the class of compounds known as isobenzofurans. Isobenzofurans are organic aromatic compounds containing an isobenzofuran moiety. Ligusticide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ligusticide can be found in lovage, which makes ligusticide a potential biomarker for the consumption of this food product. (Z)-ligustilide is a butenolide. It has a role as a metabolite. Ligustilide is a natural product found in Ligusticum striatum, Angelica sinensis, and other organisms with data available.
5-Methoxytryptamine
5-Methoxytryptamine, also known as mexamine or 5-MT, belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine. It is biosynthesized via the deacetylation of melatonin in the pineal gland. 5-MT acts as a full agonist at the 5-HT1, 5-HT2, 5-HT4, 5-HT6, and 5-HT7 receptors. 5-Methoxytryptamine exists in all living organisms, ranging from bacteria to humans. Its affinity for the 5-HT5A receptor is unknown. It has no affinity for the 5-HT3 receptor and is affinity for the 5-HT1E receptor is very weak in comparison to the other 5-HT1 receptors. 5-MT has been shown to occur naturally in the body in low levels. Serotonin derivative proposed as potentiator for hypnotics and sedatives. [HMDB] KEIO_ID M040
Diaminopimelic acid
Diaminopimelic acid or DAPA is a lysine-like amino acid derivative that is a key component of the bacterial cell wall. DAPA is incorporated or integrated into peptidoglycan of gram negative bacteria and is the attachment point for Brauns lipoprotein (BLP or Murein Lipoprotein). BLP is found in gram-negative cell walls and is one of the most abundant membrane proteins. BLP is bound at its C-terminal end (a lysine) by a covalent bond to the peptidoglycan layer (specifically to diaminopimelic acid molecules) and is embedded in the outer membrane by its hydrophobic head (a cysteine with lipids attached). BLP tightly links the two layers and provides structural integrity to the bacterial outer membrane. Diaminopimelic acid can be found in human urine or feces due to the lysis or enzymatic breakdown of gram negative gut microbes. Acquisition and generation of the data is financially supported in part by CREST/JST. 2,6-Diaminoheptanedioic acid is an endogenous metabolite.
Cytisine
N - Nervous system > N07 - Other nervous system drugs > N07B - Drugs used in addictive disorders > N07BA - Drugs used in nicotine dependence C78272 - Agent Affecting Nervous System > C47796 - Cholinergic Agonist > C73579 - Nicotinic Agonist relative retention time with respect to 9-anthracene Carboxylic Acid is 0.054 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.052 Cytisinicline (Cytisine) is an alkaloid. Cytisinicline (Cytisine) is a partial agonist of α4β2 nAChRs[1], and partial to full agonist at β4 containing receptors and α7 receptors[2]. Has been used medically to help with smoking cessation[3]. Cytisinicline (Cytisine) is an alkaloid. Cytisinicline (Cytisine) is a partial agonist of α4β2 nAChRs[1], and partial to full agonist at β4 containing receptors and α7 receptors[2]. Has been used medically to help with smoking cessation[3]. Cytisinicline (Cytisine) is an alkaloid. Cytisinicline (Cytisine) is a partial agonist of α4β2 nAChRs[1], and partial to full agonist at β4 containing receptors and α7 receptors[2]. Has been used medically to help with smoking cessation[3].
N(omega)-Hydroxyarginine
N-omega-hydroxy-l-arginine, also known as 6-noha, belongs to arginine and derivatives class of compounds. Those are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-omega-hydroxy-l-arginine is slightly soluble (in water) and a moderately acidic compound (based on its pKa). N-omega-hydroxy-l-arginine can be found in a number of food items such as chinese cinnamon, chervil, sugar apple, and safflower, which makes N-omega-hydroxy-l-arginine a potential biomarker for the consumption of these food products. N(omega)-Hydroxyarginine is a product of the arginine-nitric oxide pathway, and is the first intermediate in the process catalyzed by nitric oxide synthase (NOS) (EC 1.14.13.99). NOS is a heme protein that catalyzes the oxygenation of L-arginine in the presence of NADPH to form nitric oxide and citrulline. N(omega)-Hydroxyarginine appears to interfere with cell proliferation/cell growth by inhibiting arginase, a binuclear Mn(2+) metalloenzyme that catalyzes the hydrolysis of L-arginine to L-ornithine and urea (EC 3.5.3.1). Arginase has 6R-tetrahydrobiopterin (H4B) as an enzyme-bound cofactor (PMID: 11259671, 11258880, 14504282, 9735327).
N-Methylserotonin
N-methylserotonin is a product of the serotonin-degradative pathway, found in urine specimens of patients with psychiatric disorders (PubMed ID 8747157 ).
Propyl cinnamate
Propyl cinnamate is a flavouring ingredient. Flavouring ingredient
L-erythro-4-Hydroxyarginine
L-erythro-4-Hydroxyarginine is found in pulses. L-erythro-4-Hydroxyarginine occurs in the sea-cucumber (Polycheira rufescens) and in lentil seeds (Lens culinaris Occurs in the sea-cucumber (Polycheira rufescens) and in lentil seeds (Lens culinaris). L-erythro-4-Hydroxyarginine is found in pulses.
2-Methyl-5-hydroxytryptamine
2-Methyl-5-HT (2-Methyl-5-hydroxytryptamine) is a potent and selective 5-HT3 receptor agonist. 2-Methyl-5-HT is shown to display anti-depressive-like effects[1].
beta-Damascenone
Beta-damascenone is a cyclic monoterpene ketone that is 2,6,6-trimethylcyclohexa-1,3-diene substituted at position 1 by a crotonoyl group. It has a role as a fragrance, a volatile oil component and a plant metabolite. It is an enone, an apo carotenoid monoterpenoid and a cyclic monoterpene ketone. Damascenone is a natural product found in Vitis rotundifolia, Vitis labrusca, and other organisms with data available. 1-[2,6,6-Trimethyl-1,3-cyclohexadien-1-yl]-2-buten-1-one is a metabolite found in or produced by Saccharomyces cerevisiae. trans-beta-damascenone is a metabolite found in or produced by Saccharomyces cerevisiae. Damascenones are a series of closely related chemical compounds that are components of a variety of essential oils. The damascenones belong to a family of chemicals known as rose ketones, which also includes damascones and ionones. beta-Damascenone is a major contributor to the aroma of roses, despite its very low concentration, and is an important fragrance chemical used in perfumery. [Wikipedia] From Rosa damascena and many other sources. 3,5,8-Megastigmatrien-7-one is found in many foods, some of which are herbs and spices, tea, common grape, and green vegetables. A cyclic monoterpene ketone that is 2,6,6-trimethylcyclohexa-1,3-diene substituted at position 1 by a crotonoyl group. Damascenone ((E/Z)-Damascenone) is an active compound of?Epipremnum pinnatum with anti-inflammatory activity[1]. Damascenone is a mixture complex of?E-isomer-Damascenone and Z-isomer Damascenone. Damascenone ((E/Z)-Damascenone) is an active compound of?Epipremnum pinnatum with anti-inflammatory activity[1]. Damascenone is a mixture complex of?E-isomer-Damascenone and Z-isomer Damascenone.
Ligustilide
Constituent of Angelica subspecies Ligustilide is found in wild celery, lovage, and herbs and spices. Ligustilide is found in herbs and spices. Ligustilide is a constituent of Angelica specie
2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one
2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one is found in fruits. 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one is from quince (Cydonia oblonga). From quince (Cydonia oblonga). 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one is found in quince and fruits.
3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone
3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone is found in green vegetables. 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone is a odorous constituent of celer Odorous constituent of celery. 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone is found in wild celery and green vegetables.
Alanylthreonine
Alanylthreonine is a dipeptide composed of alanine and threonine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
(R)-3,7-Dimethyl-5-indanecarboxylic acid
(R)-3,7-Dimethyl-5-indanecarboxylic acid is a constituent of Curcuma zedoaria (zedoary). Constituent of Curcuma zedoaria (zedoary).
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid is isolated from sugarbee
Megastigmatrienone
Megastigmatrienone belongs to the family of Ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be H).
xi-3-(4-Isopropylphenyl)-2-methylpropanal
3-(4-Isopropylphenyl)-2-methylpropanal is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]").
N-(gamma-Glutamyl)ethanolamine
N-(gamma-Glutamyl)ethanolamine is found in mushrooms. N-(gamma-Glutamyl)ethanolamine is a constituent of the fruiting body of Agaricus bisporus (button mushroom). Constituent of the fruiting body of Agaricus bisporus (button mushroom). N-(gamma-Glutamyl)ethanolamine is found in mushrooms.
Alline
Alline is found in onion-family vegetables. Alline is an alkaloid from Chinese chives (Allium odorum) and several other Allium specie
Threonylalanine
Threonylalanine is a dipeptide composed of threonine and alanine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
dehydro-beta-Ionone
dehydro-beta-Ionone belongs to the family of Enones. These are compounds containing the enone functional group, with the structure RC(=O)CR
Benzyl trans-2-methyl-2-butenoate
Benzyl trans-2-methyl-2-butenoate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
1-(4-Methoxyphenyl)-1-penten-3-one
1-(4-Methoxyphenyl)-1-penten-3-one is a flavouring ingredien Flavouring ingredient
(+/-)-Isobutyl 3-methylthiobutyrate
(+/-)-Isobutyl 3-methylthiobutyrate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]") It is used as a food additive .
3-Mercaptoheptyl acetate
3-Mercaptoheptyl acetate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
(S)-3-Methylthiohexyl acetate
(S)-3-Methylthiohexyl acetate is found in fruits. Identified in volatile oil of Passiflora edulis. (S)-3-Methylthiohexyl acetate is a flavouring ingredient. Identified in volatile oil of Passiflora edulis. Flavouring ingredient. (S)-3-Methylthiohexyl acetate is found in fruits.
Prenyl benzoate
Prenyl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Prenyl benzoate is a balsam, chocolate, and fruity tasting compound. Prenyl benzoate is used as a food additive (EAFUS: Everything Added to Food in the United States).
2-(3-Phenylpropyl)tetrahydrofuran
2-(3-Phenylpropyl)tetrahydrofuran is a flavouring ingredien Flavouring ingredient
Benzyl tiglate
Benzyl tiglate is found in cloves. Benzyl tiglate is a flavouring agent. Flavouring agent. Benzyl tiglate is found in cloves.
Isopropyl cinnamate
Isopropyl cinnamate is a flavouring ingredient. Flavouring ingredient
Cinnamyl propionate
Cinnamyl propionate is used in fruit food flavouring. It is used in fruit food flavouring
(2R,6S)-2,6-Diaminoheptanedioic acid
Meso-diaminopimelate, also known as diaminopimelic acid or dpm, is a member of the class of compounds known as alpha amino acids. Alpha amino acids are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Meso-diaminopimelate is soluble (in water) and a moderately acidic compound (based on its pKa). Meso-diaminopimelate can be found in a number of food items such as italian sweet red pepper, sweet basil, horseradish, and hickory nut, which makes meso-diaminopimelate a potential biomarker for the consumption of these food products. Meso-diaminopimelate is a characteristic of certain cell walls of some bacteria. Meso-diaminopimelate is often found in the peptide linkages of NAM-NAG chains that make up the cell wall of gram-negative bacteria. When provided, they exhibit normal growth. When in deficiency, they still grow but with the inability to make new cell wall proteoglycan . 2,6-Diaminoheptanedioic acid is an endogenous metabolite.
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-
D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists
Dihydralazine
C - Cardiovascular system > C02 - Antihypertensives > C02D - Arteriolar smooth muscle, agents acting on > C02DB - Hydrazinophthalazine derivatives C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents
Indantadol
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent
(2S)-5-(Diaminomethylideneamino)-2-(hydroxyamino)pentanoic Acid
Cytisinicline
Cytisine is an organic heterotricyclic compound that is the toxic principle in Laburnum seeds and is found in many members of the Fabaceae (legume, pea or bean) family. An acetylcholine agonist, it is widely used throughout Eastern Europe as an aid to giving up smoking. It has a role as a nicotinic acetylcholine receptor agonist, a phytotoxin and a plant metabolite. It is an alkaloid, an organic heterotricyclic compound, a secondary amino compound, a lactam and a bridged compound. Cytisine is an alkaloid naturally derived from the Fabaceae family of plants including the genera Laburnum and Cytisus. Recent studies have shown it to be a more effective and significantly more affordable smoking cessation treatment than nicotine replacement therapy. Also known as baptitoxine or sophorine, cytisine has been used as a smoking cessation treatment since 1964, and is relatively unknown in regions outside of central and Eastern Europe. Cytisine is a partial nicotinic acetylcholine agonist with a half-life of 4.8 hours. Recent Phase III clinical trials using Tabex (a brand of Cytisine marketed by Sopharma AD) have shown similar efficacy to varenicline, but at a fraction of the cost. Cytisine is a natural product found in Viscum cruciatum, Thermopsis chinensis, and other organisms with data available. See also: Cytisus scoparius flowering top (part of); Thermopsis lanceolata whole (part of). An organic heterotricyclic compound that is the toxic principle in Laburnum seeds and is found in many members of the Fabaceae (legume, pea or bean) family. An acetylcholine agonist, it is widely used throughout Eastern Europe as an aid to giving up smoking. N - Nervous system > N07 - Other nervous system drugs > N07B - Drugs used in addictive disorders > N07BA - Drugs used in nicotine dependence C78272 - Agent Affecting Nervous System > C47796 - Cholinergic Agonist > C73579 - Nicotinic Agonist Cytisinicline (Cytisine) is an alkaloid. Cytisinicline (Cytisine) is a partial agonist of α4β2 nAChRs[1], and partial to full agonist at β4 containing receptors and α7 receptors[2]. Has been used medically to help with smoking cessation[3]. Cytisinicline (Cytisine) is an alkaloid. Cytisinicline (Cytisine) is a partial agonist of α4β2 nAChRs[1], and partial to full agonist at β4 containing receptors and α7 receptors[2]. Has been used medically to help with smoking cessation[3]. Cytisinicline (Cytisine) is an alkaloid. Cytisinicline (Cytisine) is a partial agonist of α4β2 nAChRs[1], and partial to full agonist at β4 containing receptors and α7 receptors[2]. Has been used medically to help with smoking cessation[3].
3,4-Dihydro-5-hydroxy-4,7-dimethyl-1(2H)-naphthalenone
N-Methylserotonin
A member of the class of tryptamines that is serotonin in which one of the hydrogens attached to the primary amino group is replaced by a methyl group. relative retention time with respect to 9-anthracene Carboxylic Acid is 0.054 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.053
5-Methoxytryptamine
A member of the class of tryptamines that is the methyl ether derivative of serotonin.
1-hydroxy-2-hydroxymethyl-3-pent-1,3-dienylbenzene
2-hydroxy-5-methyl-5,8-epoxy-6,7,8,9-tetrahydro-5H-benzo[a]cycloheptene|bruguierol A
4-hydroxy-4,6-dimethyl-1-tetralone|4-hydroxy-4,7-dimethyl-1-tetralone
2-Decene-4,6-diyn-1-ol-Ac|Lachnophyllol acetate|Lachnophyllolacetat
3,4-Dihydro-4-hydroxy-3,6-dimethyl-1(2H)-naphthalenone
3,4-Dihydro-4-hydroxy-4,7-dimethyl-1(2H)-naphthalenone
3,4-Dihydro-4-hydroxy-2,7-dimethyl-1(2H)-naphthalenone
3-buta-1,3-dienyl-2,4,4-trimethylcyclohex-2-en-1-one
(2,4-diethoxytetrahydrofuran-3-yl)methanol|brachystemol A
(4,5-diethoxytetrahydrofuran-3-yl)methanol|brachystemol B
2-amino-4-(2-amino-3-hydroxypropoxy)but-3-enoic acid
deca-4,6-diyn-2(Z)-enoic acid ethyl ester|lachnophyllum ethyl ester
10-acetoxy-deca-2t,4t,8t-trien-6-yne|2,6,8-Decatrien-4-yn-1-ol-Ac|Decatrien-(2,6,8)-in-(4)-ol-(1)-acetat
(5-Isopropyl-2-methyl-phenyl)-aceton|(5-isopropyl-2-methyl-phenyl)-acetone|Methyl-2-methyl-5-isopropylbenzylketon
DL-2,6-Diaminopimelic acid
2,6-Diaminoheptanedioic acid is an endogenous metabolite.
Diaminopimelic acid
2,6-Diaminoheptanedioic acid is an endogenous metabolite.
2,6-Diaminopimelic acid
The amino dicarboxylic acid that is heptanedioic acid with amino substituents at C-2 and C-6. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; GMKMEZVLHJARHF-UHFFFAOYSA-N_STSL_0247_26-diaminopimelic_acid_4000fmol_190413_S2_LC02MS02_053; 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. 2,6-Diaminoheptanedioic acid is an endogenous metabolite.
Ligustilide
dihydralazine
C - Cardiovascular system > C02 - Antihypertensives > C02D - Arteriolar smooth muscle, agents acting on > C02DB - Hydrazinophthalazine derivatives C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents
Cytisin
N - Nervous system > N07 - Other nervous system drugs > N07B - Drugs used in addictive disorders > N07BA - Drugs used in nicotine dependence C78272 - Agent Affecting Nervous System > C47796 - Cholinergic Agonist > C73579 - Nicotinic Agonist CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2241 Cytisinicline (Cytisine) is an alkaloid. Cytisinicline (Cytisine) is a partial agonist of α4β2 nAChRs[1], and partial to full agonist at β4 containing receptors and α7 receptors[2]. Has been used medically to help with smoking cessation[3]. Cytisinicline (Cytisine) is an alkaloid. Cytisinicline (Cytisine) is a partial agonist of α4β2 nAChRs[1], and partial to full agonist at β4 containing receptors and α7 receptors[2]. Has been used medically to help with smoking cessation[3]. Cytisinicline (Cytisine) is an alkaloid. Cytisinicline (Cytisine) is a partial agonist of α4β2 nAChRs[1], and partial to full agonist at β4 containing receptors and α7 receptors[2]. Has been used medically to help with smoking cessation[3].
1-(4-Methoxyphenyl)-1-pentene-3-one
CONFIDENCE standard compound; INTERNAL_ID 603; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8827; ORIGINAL_PRECURSOR_SCAN_NO 8825 CONFIDENCE standard compound; INTERNAL_ID 603; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8855; ORIGINAL_PRECURSOR_SCAN_NO 8853 CONFIDENCE standard compound; INTERNAL_ID 603; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8873; ORIGINAL_PRECURSOR_SCAN_NO 8871 CONFIDENCE standard compound; INTERNAL_ID 603; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8908; ORIGINAL_PRECURSOR_SCAN_NO 8907 CONFIDENCE standard compound; INTERNAL_ID 603; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8920; ORIGINAL_PRECURSOR_SCAN_NO 8918 CONFIDENCE standard compound; INTERNAL_ID 603; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8924; ORIGINAL_PRECURSOR_SCAN_NO 8921
Ala-Thr
A dipeptide formed from L-alanyl and L-threonine residues.
THR-Ala
A dipeptide formed from L-threonine and L-alanine residues.
3-Isobutylidene-3a,4-dihydrophthalide
1H-Benzimidazole-2-methanol,1-(1-methylethyl)-(9CI)
1H-Inden-1-one,6-ethyl-2,3-dihydro-5-methoxy-(9CI)
1H-Benzimidazole-2-methanol,alpha-ethyl-alpha-methyl-,(alphaR)-(9CI)
2-Methoxy-6,7,8,9-tetrahydrobenzocyclohepten-5-one
Carbamic acid,N,N-methylenebis-, C,C-diethyl ester
8-fluoro-2,3,4,5-tetrahydro-1h-pyrido[4,3-b]indole
3-METHOXY-5,6,7,8-TETRAHYDRO-NAPHTHALENE-2-CARBALDEHYDE
Pyrrolo[1,2-a]quinoxalin-2-ol,1,2,3,3a,4,5-hexahydro-,(2R,3aR)- (9CI)
Pyrrolo[1,2-a]quinoxalin-2-ol,1,2,3,3a,4,5-hexahydro-,(2S,3aR)- (9CI)
Pyrrolo[1,2-a]pyrazine, 2-acetyl-1-ethylidene-1,2,3,4-tetrahydro- (9CI)
1-Methyl-3,5,7-triaza-1-azonia tricyclo (3.3.1.1.(3.7)) decane
C7H15ClN4 (190.09851799999998)
1-Naphthalenecarboxylic acid, 5,6,7,8-tetrahydro-, Methyl ester
2-[1,3-bis(dimethylamino)-2-propenylidene]malononitrile
3-Isopropylbenzeneboronic acid ethylene glycol cyclic ester
C11H15BO2 (190.11650400000002)
1-[4-(2-Chloroethyl)-1-piperazinyl]ethanone
C8H15ClN2O (190.08728499999998)
8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-ONE OXIME HYDROCHLORIDE
C8H15ClN2O (190.08728499999998)
7-amino-4,4-dimethyl-3,4-dihydroquinolin-2(1H)-one
1-(7-amino-3,4-dihydroisoquinolin-2(1H)-yl)ethanone
1,2,3,4-TETRAHYDRO-NAPHTHALENE-1-CARBOTHIOIC ACID HYDRAZIDE
N-[1-(aminomethyl)cyclopentyl]-2-chloroacetamide
C8H15ClN2O (190.08728499999998)
6-METHOXY-1,2,3,4-TETRAHYDRO-NAPHTHALENE-2-CARBALDEHYDE
5-HYDROXYMETHYL-2-METHYL-4-TRIFLUOROMETHYL-1,3-THIAZOLE
1-(cyclopropylcarbonyl)piperazine hydrochloride
C8H15ClN2O (190.08728499999998)
2,3-dimethylphenylhydrazine hydrochloride
C8H15ClN2O (190.08728499999998)
1-(3-Hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
1-(4-hydroxy-7-methyl-2,3-dihydro-1H-inden-5-yl)ethanone
1H-SPIRO[FURO[3,4-C]PYRIDINE-3,4-PIPERIDINE] DIHYDROCHLORIDE
3-(3,5-DIMETHYLISOXAZOL-4-YL)PROPAN-1-AMINE
C8H15ClN2O (190.08728499999998)
4-METHOXY-5,6,7,8-TETRAHYDRO-1-NAPHTHALENE-CARBALDEHYDE
Quinoxaline, 1-acetyl-1,2,3,4-tetrahydro-4-methyl- (9CI)
5,5-Dimethyl-2-phenyl-1,3,2-dioxaborinane
C11H15BO2 (190.11650400000002)
3-(4,4-DIMETHYL-4,5-DIHYDRO-1,3-OXAZOL-2-YL)-4-METHYLPYRIDINE
6-METHOXY-2,3,4,8B-TETRAHYDRO-1AH-1-OXA-BENZO[A]CYCLOPROPA[C]CYCLOHEPTENE
Cyclopropanecarboxylicacid, 2-phenyl-, ethyl ester, (1R,2R)-rel-
6-(TERT-BUTYL) 3-METHYL 2-AMINO-4,7-DIHYDRO-THIENO[2,3-C]PYRIDINE-3,6(5H)-DICARBOXYLATE
1H-Benzimidazole-2-methanol,1-ethyl-alpha-methyl-(9CI)
2-(4,5-DIHYDRO-4,4-DIMETHYLOXAZOL-2-YL)BENZENAMINE
(1R,2S)-2-amino-3,3,3-trideuterio-1-phenylpropan-1-ol,hydrochloride
C9H11ClD3NO (190.09521793399998)
1H-Benzimidazole,5-methoxy-2-(1-methylethyl)-(9CI)
1H-Benzimidazole-2-methanol,alpha-(1-methylethyl)-(9CI)
N-Methyl-1-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methanamine
2-(3-(PYRIDIN-3-YL)-1,2,4-OXADIAZOL-5-YL)ETHANAMINE
4,6-DIMETHYL-2-OXO-1-PROPYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE
Pyrrolo[1,2-a]pyrazine-8-carboxaldehyde, 1-ethyl-3,4-dihydro-6-methyl- (9CI)
2-[(4S)-4,5-dihydro-4-(1-Methylethyl)-2-oxazolyl]- yridine
1-(1(R)-ALPHA-METHYLBENZYL)-AZIRIDINE-2(S)-CARBOXAMIDE
Pyrazino[2,1-c][1,4]benzoxazine,1,2,3,4,4a,5-hexahydro-(9Cl)
Cyclopropyl-Methyl-(S)-piperidin-3-yl-aMine hydrochloride
C9H19ClN2 (190.12366839999999)
ethyl (1R,3S,4S)-3-fluoro-4-hydroxycyclohexane-1-carboxylate
(1R,2R)-rel-(-)-2-(2,3-Dihydro-4-benzofuranyl)cyclopropanemethanol
1H-Inden-1-one,2,3-dihydro-5-(1-methylethoxy)-(9CI)
5-Amino-3-cyclopentyl-1-methyl-1H-pyrazole-4-carbonitrile
(5S)-5-amino-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one
acetic acid,(3S,4S)-3-amino-1-hydroxy-4-methylpyrrolidin-2-one
2-tert-butyl-3,3-dimethylbutanoyl chloride
C10H19ClO (190.11243539999998)
2,8-Diazaspiro[4.5]decan-1-one hydrochloride
C8H15ClN2O (190.08728499999998)
2,7-Diazaspiro[4.5]decan-1-one hydrochloride
C8H15ClN2O (190.08728499999998)
1H-Imidazole,4,5-dihydro-4-[(4-methylphenoxy)methyl]-(9CI)
1H-Benzimidazole-2-methanol,alpha,alpha,1-trimethyl-(9CI)
1H-Benzimidazole-2-carboxylicacid,1-methyl-,hydrazide(9CI)
1-(1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
1-(4-FLUORO-PHENYL)-1,2,3,4-TETRAHYDRO-PYRROLO[1,2-A]PYRAZINE
1H-Benzimidazole-2-methanol,alpha,1,5-trimethyl-(9CI)
1-amino-3-Methyl-4,5-dihydro-1H-benzo[d]azepin-2(3H)-one
(3R,4R)-3-Amino-1-hydroxy-4-Methyl-2-pyrrolidinone Acetate
Lysine Nz-Carboxylic Acid
COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
3-(2-aminopropyl)-1H-indol-5-ol
D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists
3-Methyl-6-prop-2-enoxy-[1,2,4]triazolo[4,3-b]pyridazine
Dehydro-2(S)-amino-6-boronohexanoic acid
C6H13BNO5- (190.08867379999998)
L,L-Diaminopimelate
Diaminopimelic acid, also known as ll-2,6-diaminopimelate or ll-2,6-diaminoheptanedioic acid, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. Thus, diaminopimelic acid is considered to be a fatty acid lipid molecule. Diaminopimelic acid is soluble (in water) and a moderately acidic compound (based on its pKa). Diaminopimelic acid can be found in a number of food items such as quinoa, allium (onion), star anise, and dock, which makes diaminopimelic acid a potential biomarker for the consumption of these food products. Diaminopimelic acid can be found primarily in blood, feces, and urine. Diaminopimelic acid exists in all living species, ranging from bacteria to humans. Diaminopimelic acid is a characteristic of certain cell walls of some bacteria. Diaminopimelic acid is often found in the peptide linkages of NAM-NAG chains that make up the cell wall of gram-negative bacteria. When provided, they exhibit normal growth. When in deficiency, they still grow but with the inability to make new cell wall proteoglycan . 2,6-Diaminoheptanedioic acid is an endogenous metabolite.
(2S,3S)-2-{[(2S)-2-azaniumylpropanoyl]amino}-3-hydroxybutanoate
6,7-diepicastanospermine
D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D007004 - Hypoglycemic Agents > D065089 - Glycoside Hydrolase Inhibitors D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents D004791 - Enzyme Inhibitors
6-Methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
3-N-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
(3R)-3,9-dihydroxynonanoic acid
A dihydroxy monocarboxylic acid that is 9-hydroxynonanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group.
(3R,8R)-3,8-dihydroxynonanoic acid
An (omega-1)-hydroxy fatty acid that is (8R)-8-hydroxynonanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group.
(E,2S)-2-amino-4-(2-amino-3-hydroxypropoxy)but-3-enoic acid
[(2R)-3-carboxy-2-formyloxypropyl]-dimethyl-(trideuteriomethyl)azanium
[(2R)-3-carboxy-2-formyloxypropyl]-trimethylazanium
3-Chloro-4-methoxy-2-methyl-1-octene
C10H19ClO (190.11243539999998)
(4S,5S)-4,5-Bis(methoxymethyl)-2,2-dimethyl-1,3-dioxolane
2-Hydroxymethyl-2-methylpropane-1,3diol dimethyl ether monoacetate
2,3,3a,6,7,8a-Hexahydro-3a,8a-methano-1H-dicyclopenta[b,e]pyran-8(5H)-one
(8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-ol
Ligusticide
(Z)-ligustilide is a butenolide. It has a role as a metabolite. Ligustilide is a natural product found in Ligusticum striatum, Angelica sinensis, and other organisms with data available. A natural product found in Ligusticum porteri.
meso-2,6-Diaminopimelic acid
The meso-isomer of 2,6-diaminopimelic acid. It is a key constituent of bacterial peptidoglycan and is often found in human urine due to the breakdown of the gut microbes.
Precocene I
A member of the class of chromenes that is 2H-chromene substituted by a methoxy group at position 7 and two methyl groups at position 2.
N(6)-carboxy-L-lysine
An L-lysine derivative consisting of L-lysine carrying a carboxy substituent at the N(6)-position.
Ala-Thr zwitterion
A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Thr.
2-Me 5-HT
2-Methyl-5-HT (2-Methyl-5-hydroxytryptamine) is a potent and selective 5-HT3 receptor agonist. 2-Methyl-5-HT is shown to display anti-depressive-like effects[1].
gamma-Hydroxyarginine
A hydroxyarginine in which the hydroxy group is located at position 4.
3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid
(3S)-3-hydroxy-L-arginine
A hydroxy-L-arginine in which the hydroxy group is located at position 3 (the 3S-diastereomer).
DD-2,6-diaminopimelic acid
A 2,6-diaminopimelic acid in which both chiral centres have R configuration.
N(5)-[amino(hydroxyimino)methyl]-L-ornithine zwitterion
Zwitterionic form of N(5)-[amino(hydroxyimino)methyl]-L-ornithine having an anionic carboxy group and a protonated alpha-amino group.
N(5)-[(Z)-amino(hydroxyimino)methyl]-L-ornithine
An N(5)-[amino(hydroxyimino)methyl]-L-ornithine in which the double bond has Z-configuration.
meso-2,6-diaminopimelic acid dizwitterion
Dizwitterionic form of meso-2,6-diaminopimelic acid arising from migration of protons from both carboxy groups to the amino groups; major species at pH 7.3.
LL-2,6-Diaminopimelic acid
A 2,6-diaminopimelic acid in which both chiral centres have S configuration. It is a component of bacterial cell wall.
(2S,6S)-2,6-diaminopimelic acid dizwitterion
A zwitterion that is derived from LL-2,6-diaminopimelic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups.