Exact Mass: 198.04789499999998
Exact Mass Matches: 198.04789499999998
Found 500 metabolites which its exact mass value is equals to given mass value 198.04789499999998,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Danshensu
(2R)-3-(3,4-dihydroxyphenyl)lactic acid is a (2R)-2-hydroxy monocarboxylic acid that is (R)-lactic acid substituted at position 3 by a 3,4-dihydroxyphenyl group. It is a (2R)-2-hydroxy monocarboxylic acid and a 3-(3,4-dihydroxyphenyl)lactic acid. It is a conjugate acid of a (2R)-3-(3,4-dihydroxyphenyl)lactate. Danshensu is a natural product found in Salvia miltiorrhiza, Melissa officinalis, and other organisms with data available. Salvianic acid A. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=76822-21-4 (retrieved 2024-06-29) (CAS RN: 76822-21-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Danshensu, an active ingredient of?Salvia miltiorrhiza, shows wide cardiovascular benefit by activating Nrf2 signaling pathway. Danshensu, an active ingredient of?Salvia miltiorrhiza, shows wide cardiovascular benefit by activating Nrf2 signaling pathway.
3-(3,4-Dihydroxyphenyl)lactic acid
3-(3,4-dihydroxyphenyl)lactic acid is a 2-hydroxy monocarboxylic acid and a member of catechols. It is functionally related to a rac-lactic acid. It is a conjugate acid of a 3-(3,4-dihydroxyphenyl)lactate. 3-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid is a natural product found in Salvia miltiorrhiza, Salvia sonchifolia, and other organisms with data available. 3-(3,4-Dihydroxyphenyl)lactic acid is a natural catecholamine metabolite present in normal newborns plasma (PMID 1391254) and in normal urine (PMID 7460271) [HMDB]. 3-(3,4-Dihydroxyphenyl)lactic acid is found in rosemary. 3-(3,4-Dihydroxyphenyl)lactic acid is a natural catecholamine metabolite present in normal newborns plasma (PMID 1391254) and in normal urine (PMID 7460271).
Mimosine
Mimosine is only found in individuals that have used or taken this drug. It is an antineoplastic alanine-substituted pyridine derivative isolated from Leucena glauca. [PubChem]Mimosine causes inhibition of DNA replication, changes in the progression of the cells in the cell cycle, and apoptosis. Mimosine appears to introduce breaks into DNA. Mimosine is an iron/zinc chelator. Iron depletion induces DNA double-strand breaks in treated cells, and activates a DNA damage response that results in focal phosphorylation of histones. This leads to inhibition of DNA replication and/or DNA elongation. Some studies indicate that mimosine prevents the initiation of DNA replication, whereas other studies indicate that mimosine disrupts elongation of the replication fork by impairing deoxyribonucleotide synthesis by inhibiting the activity of the iron-dependent enzyme ribonucleotide reductase and the transcription of the cytoplasmic serine hydroxymethyltransferase gene (SHMT). Inhibition of serine hydroxymethyltransferase is moderated by a zinc responsive unit located in front of the SHMT gene. L-mimosine is an L-alpha-amino acid that is propionic acid substituted by an amino group at position 2 and a 3-hydroxy-4-oxopyridin-1(4H)-yl group at position 3 (the 2S-stereoisomer). It a non-protein plant amino acid isolated from Mimosa pudica. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite. It is a non-proteinogenic L-alpha-amino acid and a member of 4-pyridones. It is functionally related to a propionic acid. It is a conjugate acid of a L-mimosine(1-). It is a tautomer of a L-mimosine zwitterion. Mimosine is an antineoplastic alanine-substituted pyridine derivative isolated from Leucena glauca. 3-Hydroxy-4-oxo-1(4H)-pyridinealanine. An antineoplastic alanine-substituted pyridine derivative isolated from Leucena glauca. An L-alpha-amino acid that is propionic acid substituted by an amino group at position 2 and a 3-hydroxy-4-oxopyridin-1(4H)-yl group at position 3 (the 2S-stereoisomer). It a non-protein plant amino acid isolated from Mimosa pudica. Mimosine, a tyrosine analog , can act as an antioxidant by its potent iron-binding activity[1]. Mimosine is a known chelator of Fe(III)[2]. Mimosine induces apoptosis through metal ion chelation, mitochondrial activation and ROS production in human leukemic cells[3]. Anti-cancer, antiinflammation. Mimosine, a tyrosine analog , can act as an antioxidant by its potent iron-binding activity[1]. Mimosine is a known chelator of Fe(III)[2]. Mimosine induces apoptosis through metal ion chelation, mitochondrial activation and ROS production in human leukemic cells[3]. Anti-cancer, antiinflammation.
Monuron
C9H11ClN2O (198.05598659999998)
CONFIDENCE standard compound; INTERNAL_ID 446; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7858; ORIGINAL_PRECURSOR_SCAN_NO 7856 CONFIDENCE standard compound; INTERNAL_ID 446; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7928; ORIGINAL_PRECURSOR_SCAN_NO 7925 CONFIDENCE standard compound; INTERNAL_ID 446; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7944; ORIGINAL_PRECURSOR_SCAN_NO 7942 CONFIDENCE standard compound; INTERNAL_ID 446; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3857; ORIGINAL_PRECURSOR_SCAN_NO 3854 CONFIDENCE standard compound; INTERNAL_ID 446; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7900; ORIGINAL_PRECURSOR_SCAN_NO 7898 CONFIDENCE standard compound; INTERNAL_ID 446; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3846; ORIGINAL_PRECURSOR_SCAN_NO 3844 CONFIDENCE standard compound; INTERNAL_ID 446; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7885; ORIGINAL_PRECURSOR_SCAN_NO 7882 CONFIDENCE standard compound; INTERNAL_ID 446; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3870; ORIGINAL_PRECURSOR_SCAN_NO 3866 CONFIDENCE standard compound; INTERNAL_ID 446; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7933; ORIGINAL_PRECURSOR_SCAN_NO 7931 CONFIDENCE standard compound; INTERNAL_ID 446; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3859; ORIGINAL_PRECURSOR_SCAN_NO 3857 CONFIDENCE standard compound; INTERNAL_ID 446; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3877; ORIGINAL_PRECURSOR_SCAN_NO 3875 CONFIDENCE standard compound; INTERNAL_ID 446; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3866; ORIGINAL_PRECURSOR_SCAN_NO 3861
Syringic acid
Syringic acid, also known as syringate or cedar acid, belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. Outside of the human body, Syringic acid is found, on average, in the highest concentration within a few different foods, such as common walnuts, swiss chards, and olives and in a lower concentration in apples, tarragons, and peanuts. Syringic acid has also been detected, but not quantified in several different foods, such as sweet marjorams, silver lindens, bulgurs, annual wild rices, and barley. This could make syringic acid a potential biomarker for the consumption of these foods. Syringic acid is correlated with high antioxidant activity and inhibition of LDL oxidation. Research suggests that phenolics from wine may play a positive role against oxidation of low-density lipoprotein (LDL), which is a key step in the development of atherosclerosis. Syringic acid is a phenol present in some distilled alcohol beverages. It is also a product of microbial (gut) metabolism of anthocyanins and other polyphenols that have been consumed (in fruits and alcoholic beverages - PMID:18767860). Syringic acid is also a microbial metabolite that can be found in Bifidobacterium (PMID:24958563). Syringic acid is a dimethoxybenzene that is 3,5-dimethyl ether derivative of gallic acid. It has a role as a plant metabolite. It is a member of benzoic acids, a dimethoxybenzene and a member of phenols. It is functionally related to a gallic acid. It is a conjugate acid of a syringate. Syringic acid is a natural product found in Visnea mocanera, Pittosporum illicioides, and other organisms with data available. Syringic acid is a metabolite found in or produced by Saccharomyces cerevisiae. Present in various plants free and combined, e.g. principal phenolic constituent of soyabean meal (Glycine max) A dimethoxybenzene that is 3,5-dimethyl ether derivative of gallic acid. D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents KEIO_ID S018 Syringic acid is correlated with high antioxidant activity and inhibition of LDL oxidation. Syringic acid is correlated with high antioxidant activity and inhibition of LDL oxidation.
Nitrofurazone
Nitrofurazone is only found in individuals that have used or taken this drug. It is a topical anti-infective agent effective against gram-negative and gram-positive bacteria. It is used for superficial wounds, burns, ulcers, and skin infections. Nitrofurazone has also been administered orally in the treatment of trypanosomiasis. [PubChem]The exact mechanism of action is unknown. Nitrofurazone inhibits several bacterial enzymes, especially those involved in the aerobic and anaerobic degradation of glucose and pyruvate. This activity is believed also to affect pyruvate dehydrogenase, citrate synthetase, malate dehydrogenase, glutathione reductase, and pyruvate decarboxylase. P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01C - Agents against leishmaniasis and trypanosomiasis > P01CC - Nitrofuran derivatives B - Blood and blood forming organs > B05 - Blood substitutes and perfusion solutions > B05C - Irrigating solutions > B05CA - Antiinfectives D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants > D08AF - Nitrofuran derivatives D - Dermatologicals > D09 - Medicated dressings > D09A - Medicated dressings > D09AA - Medicated dressings with antiinfectives S - Sensory organs > S02 - Otologicals > S02A - Antiinfectives > S02AA - Antiinfectives C78272 - Agent Affecting Nervous System > C29698 - Antispasmodic Agent S - Sensory organs > S01 - Ophthalmologicals > S01A - Antiinfectives D000890 - Anti-Infective Agents
Vanillylmandelic acid (VMA)
Vanillylmandelic acid, also known as vanillylmandelate or VMA, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Vanillylmandelic acid is a sweet and vanilla tasting compound. Vanillylmandelic acid (VMA) is a chemical intermediate in the synthesis of artificial vanilla flavorings and is an end-stage metabolite of the catecholamines (dopamine, epinephrine, and norepinephrine). Vanillylmandelic acid exists in all living organisms, ranging from bacteria to plants to humans. Within humans, vanillylmandelic acid participates in a number of enzymatic reactions. In particular, vanillylmandelic acid can be biosynthesized from 3-methoxy-4-hydroxyphenylglycolaldehyde through its interaction with the enzyme aldehyde dehydrogenase. In addition, vanillylmandelic acid and pyrocatechol can be biosynthesized from 3,4-dihydroxymandelic acid and guaiacol through the action of the enzyme catechol O-methyltransferase. Urinary VMA is elevated in patients with tumors that secrete catecholamines. Urinary VMA tests may also be used to diagnose neuroblastomas, and to monitor treatment of these conditions. VMA urinalysis tests can be used to diagnose an adrenal gland tumor called pheochromocytoma, a tumor of catecholamine-secreting chromaffin cells. Vanillylmandelic acid (VMA) is produced in the liver and is a major product of norepinephrine and epinephrine metabolism excreted in the urine. Vanillylmandelic acid is one of the products of the catabolism of catecholamines (epinephrine, norepinephrine and dopamine). High levels of vanillylmandelic acid can indicate an adrenal gland tumor (pheochromocytoma) or another type of tumor that produces catecholamines. (WebMD) [HMDB] D000890 - Anti-Infective Agents > D000892 - Anti-Infective Agents, Urinary > D008333 - Mandelic Acids Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID H056 Vanillylmandelic acid is the endproduct of epinephrine and norepinephrine metabolism. Vanillylmandelic acid can be used as an indication of the disorder in neurotransmitter metabolism as well. Vanillylmandelic acid has antioxidant activity towards DPPH radical with an IC50 value of 33 μM[1].
3,4-Dihydroxyfluorene
A member of the class of hydroxyfluorenes that is 9H-fluorene substituted by hydroxy groups at positions 3 and 4.
1,2-Dihydroxyfluorene
A member of the class of hydroxyfluorenes that is 9H-fluorene substituted by hydroxy groups at positions 1 and 2.
Dehydrosafynol
Dehydrosafynol, also known as (2r,11e)-11-tridecene-3,5,7,9-tetrayne-1,2-diol, is a member of the class of compounds known as long-chain fatty alcohols. Long-chain fatty alcohols are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Thus, dehydrosafynol is considered to be a fatty alcohol lipid molecule. Dehydrosafynol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Dehydrosafynol can be found in safflower, which makes dehydrosafynol a potential biomarker for the consumption of this food product.
3-Dechloroethylifosfamide
3-Dechloroethylifosfamide is an inactive metabolite of the antitumour, alkylating drug Ifosfamide. It is a member of the compound class called oxazaphosphorines Oxazaphosphorines are any saturated six-membered heterocycle containing three carbon atoms and one each of oxygen, nitrogen and phosphorus, especially one in which the phosphorus atom is linked to both the nitrogen and oxygen atoms. It is formed from its side-chain oxidation leading to the liberation of chloroacetaldehyde (PMID: 9054957). 3-dechloroethylifosfamide can be biosynthesized from ifosfamide through the action of several CYP450 enzymes including CYP3A4, CYP3A5, and CYP2B6 (PMID: 15875221). The duration of ifosfamide infusion influences the amount of 3-dechloroethylifosfamide that is produced (PMID: 11408362). 3-dechloroethylifosfamide is only found in individuals who have consumed or received the drug Ifosfamide. D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards
2-Dechloroethylifosfamide
2-Dechloroethylifosfamide is a metabolite of the antitumor, alkylating drug Ifosfamide. 2-dechloroethylifosfamide is a member of the compound class known as oxazaphosphorines. Oxazaphosphorines are any saturated six-membered heterocycle containing three carbon atoms and one each of oxygen, nitrogen and phosphorus, especially one in which the phosphorus atom is linked to both the nitrogen and oxygen atoms. 2-dechloroethylifosfamide can be biosynthesized from ifosfamide through the action of cytochrome P450 enzymes including CYP3A4, CYP3A5, and CYP2B6 (PMID: 15875221). 2-dechloroethylifosfamide is only found in individuals who have consumed or received the drug Ifosfamide. D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards
(3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]pyruvic acid
A 2-oxo monocarboxylic acid that is pyruvic acid in which two of the methyl hydrogens are replaced by a 5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene group (the 1R,5R,6S stereoisomer).
4,6-Dinitro-O-cresol
CONFIDENCE standard compound; INTERNAL_ID 230; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4289; ORIGINAL_PRECURSOR_SCAN_NO 4287 CONFIDENCE standard compound; INTERNAL_ID 230; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4380; ORIGINAL_PRECURSOR_SCAN_NO 4377 CONFIDENCE standard compound; INTERNAL_ID 230; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4288; ORIGINAL_PRECURSOR_SCAN_NO 4286 CONFIDENCE standard compound; INTERNAL_ID 230; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4314; ORIGINAL_PRECURSOR_SCAN_NO 4311 CONFIDENCE standard compound; INTERNAL_ID 230; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4293; ORIGINAL_PRECURSOR_SCAN_NO 4289 CONFIDENCE standard compound; INTERNAL_ID 230; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4281; ORIGINAL_PRECURSOR_SCAN_NO 4279 D004791 - Enzyme Inhibitors > D014475 - Uncoupling Agents D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals
Ethyl gallate
Ethyl gallate is a gallate ester obtained by the formal condensation of gallic acid with ethanol. It has a role as a plant metabolite. Ethyl gallate is a natural product found in Limonium axillare, Dimocarpus longan, and other organisms with data available. Ethyl gallate occurs, inter alia, in Indian gooseberry (Phyllanthus emblica). Ethyl gallate is found in many foods, some of which include grape wine, fruits, guava, and vinegar. Occurs, inter alia, in Indian gooseberry (Phyllanthus emblica). Ethyl gallate is found in many foods, some of which are grape wine, fruits, guava, and vinegar. A gallate ester obtained by the formal condensation of gallic acid with ethanol. Ethyl gallate is a nonflavonoid phenolic compound and also a scavenger of hydrogen peroxide. Ethyl gallate is a nonflavonoid phenolic compound and also a scavenger of hydrogen peroxide.
3,4-O-Dimethylgallic acid
3,4-O-Dimethylgallic acid is a polyphenol metabolite detected in biological fluids (PMID: 20428313). A polyphenol metabolite detected in biological fluids [PhenolExplorer]
3-Hydroxy-4-methoxymandelate
3-hydroxy-4-methoxymandelate is an urinary organic acid used to screen for inherited metabolic diseases.
3-(2-Furanyl)-2-phenyl-2-propenal
3-(2-Furanyl)-2-phenyl-2-propenal is a flavourant for tobacco and food product Flavourant for tobacco and food products
4-Methyldibenzothiophene
4-Methyldibenzothiophene is a constituent of the rhizomes of rhubarb (Rheum palmatum) and starfruit aroma. Constituent of the rhizomes of rhubarb (Rheum palmatum) and starfruit aroma
(2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanoyl Fluoride
2,4(1H,3H)-Pyrimidinedione, 1-(2,3-dihydro-2-furanyl)-5-fluoro-
C8H7FN2O3 (198.04406840000001)
5-[(Azetidin-2-yl)methoxy]-2-chloropyridine
C9H11ClN2O (198.05598659999998)
2-Chloro-6-(1-piperazinyl)pyrazine
D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists
Methoxyhydroxymandelic Acid
D000890 - Anti-Infective Agents > D000892 - Anti-Infective Agents, Urinary > D008333 - Mandelic Acids
(2R,4R,5R)-1-Fluoro-1,2,4,5,6-pentahydroxyhexan-3-one
Vanillylmandelic acid
D000890 - Anti-Infective Agents > D000892 - Anti-Infective Agents, Urinary > D008333 - Mandelic Acids An aromatic ether that is the 3-O-methyl ether of 3,4-dihydroxymandelic acid. Vanillylmandelic acid is the endproduct of epinephrine and norepinephrine metabolism. Vanillylmandelic acid can be used as an indication of the disorder in neurotransmitter metabolism as well. Vanillylmandelic acid has antioxidant activity towards DPPH radical with an IC50 value of 33 μM[1].
(E)-2-(1-propynyl)-5-(3,5-hexadien-1-ynyl)-thiophene|2-(3,5-Hexadien-1-ynyl)-5-(1-propynyl)thiophene|2-Propin-(1)-yl-5-hexadien-(3,5)-in-(1)-yl-thiophen|5-(Prop-1-in-yl)-2-(hexa-3,5-dien-1-in-yl)-thiophen|5--2--thiophen
trans-3-(5-Delta2,4-Hexadiinyl-furyl-(2))-acrolein|trans-3-<5-Delta2,4-Hexadiinyl-furyl-(2)>-acrolein
2-(Buten-(3)-in-(1)-yl)-5-(penten-(3)-in-(1)-yl)-trans-thiophen|2--5--trans-thiophen|trans-5--2--thiophen
(-)-Trideca-3t,5c,7,8-tetraen-10,12-diinsaeure|(-)-trideca-3t,5c,7,8-tetraene-10,12-diynoic acid|3,5,7,8-Tridecatetraene-10,12-diynoic acid
(E)-3,6-Dihydro-6-(2,4,6-octatriynylidene)-2H-pyran-3-ol
PHENYL BENZOATE
CONFIDENCE standard compound; INTERNAL_ID 744; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3972; ORIGINAL_PRECURSOR_SCAN_NO 3968 CONFIDENCE standard compound; INTERNAL_ID 744; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3965; ORIGINAL_PRECURSOR_SCAN_NO 3963 CONFIDENCE standard compound; INTERNAL_ID 744; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3968; ORIGINAL_PRECURSOR_SCAN_NO 3966 CONFIDENCE standard compound; INTERNAL_ID 744; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3961; ORIGINAL_PRECURSOR_SCAN_NO 3958 CONFIDENCE standard compound; INTERNAL_ID 744; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3979; ORIGINAL_PRECURSOR_SCAN_NO 3975 CONFIDENCE standard compound; INTERNAL_ID 744; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3991; ORIGINAL_PRECURSOR_SCAN_NO 3989
7-hexa-2,4-diynylidene-1,6-dioxa-spiro[4.4]nona-2,8-diene
2-Hydroxybenzophenone
CONFIDENCE standard compound; INTERNAL_ID 1134; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4232; ORIGINAL_PRECURSOR_SCAN_NO 4229 CONFIDENCE standard compound; INTERNAL_ID 1134; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3841; ORIGINAL_PRECURSOR_SCAN_NO 3839 CONFIDENCE standard compound; INTERNAL_ID 1134; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3863; ORIGINAL_PRECURSOR_SCAN_NO 3861 CONFIDENCE standard compound; INTERNAL_ID 1134; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3888; ORIGINAL_PRECURSOR_SCAN_NO 3885 CONFIDENCE standard compound; INTERNAL_ID 1134; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4322; ORIGINAL_PRECURSOR_SCAN_NO 4320 CONFIDENCE standard compound; INTERNAL_ID 1134; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4238; ORIGINAL_PRECURSOR_SCAN_NO 4236
surugapyrrole B
A pyrrolecarboxamide obtained by the formal condensation of 1-hydroxy-1H-pyrrole-2-carboxylic acid with the amino group of 3-aminopropanoic acid. It is isolated from the culture broth of Streptomyces sp.USF-6280 and exhibits DPPH radical scavenging activity.
(S)-(-)-3-(2-carboxy-4-pyrrolyl)-alanine|(S)-4-(2-Amino-2-carboxyethyl)-1H-pyrrole-2-carboxylic acid|L-3-(2-carboxy-4-pyrrolyl)-alanine
2-(5,6-Dihydroxy-5,6-dihydro-cyclopenta[c]furan-4-yl)acetic acid
2-Phenyl-5-(1-propynyl)-thiophene|2-Phenyl-5-(1-propynyl)thiophene|2-Phenyl-5-prop-1-inyl-thiophen|2-phenyl-5-prop-1-ynyl-thiophene|2-Phenyl-5-propin-(1)-yl-thiophen|5-Phenyl-2--thiophen|5-phenyl-2-propynylthiophene
N-(2-aminoethyl)-4-chlorobenzamide
C9H11ClN2O (198.05598659999998)
M3OMG
Methyl 3,4-dihydroxy-5-methoxybenzoate is a natural product found in Crinodendron hookerianum and Acer rubrum with data available. Methyl 3-O-methylgallate (M3OMG) possesses antioxidant effect and can protect neuronal cells from oxidative damage[1].
Dinitro-ortho-cresol
D004791 - Enzyme Inhibitors > D014475 - Uncoupling Agents D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals CONFIDENCE standard compound; EAWAG_UCHEM_ID 3120
Mimosine
relative retention time with respect to 9-anthracene Carboxylic Acid is 0.056 Mimosine, a tyrosine analog , can act as an antioxidant by its potent iron-binding activity[1]. Mimosine is a known chelator of Fe(III)[2]. Mimosine induces apoptosis through metal ion chelation, mitochondrial activation and ROS production in human leukemic cells[3]. Anti-cancer, antiinflammation. Mimosine, a tyrosine analog , can act as an antioxidant by its potent iron-binding activity[1]. Mimosine is a known chelator of Fe(III)[2]. Mimosine induces apoptosis through metal ion chelation, mitochondrial activation and ROS production in human leukemic cells[3]. Anti-cancer, antiinflammation.
Vanillyl mandelic acid
Vanillylmandelic acid is the endproduct of epinephrine and norepinephrine metabolism. Vanillylmandelic acid can be used as an indication of the disorder in neurotransmitter metabolism as well. Vanillylmandelic acid has antioxidant activity towards DPPH radical with an IC50 value of 33 μM[1].
Vanillomandelc acid
Vanillylmandelic acid is the endproduct of epinephrine and norepinephrine metabolism. Vanillylmandelic acid can be used as an indication of the disorder in neurotransmitter metabolism as well. Vanillylmandelic acid has antioxidant activity towards DPPH radical with an IC50 value of 33 μM[1].
Syringic acid
Syringic acid is correlated with high antioxidant activity and inhibition of LDL oxidation. Syringic acid is correlated with high antioxidant activity and inhibition of LDL oxidation.
Nitrofurazone
P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01C - Agents against leishmaniasis and trypanosomiasis > P01CC - Nitrofuran derivatives B - Blood and blood forming organs > B05 - Blood substitutes and perfusion solutions > B05C - Irrigating solutions > B05CA - Antiinfectives D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants > D08AF - Nitrofuran derivatives D - Dermatologicals > D09 - Medicated dressings > D09A - Medicated dressings > D09AA - Medicated dressings with antiinfectives S - Sensory organs > S02 - Otologicals > S02A - Antiinfectives > S02AA - Antiinfectives C78272 - Agent Affecting Nervous System > C29698 - Antispasmodic Agent S - Sensory organs > S01 - Ophthalmologicals > S01A - Antiinfectives D000890 - Anti-Infective Agents CONFIDENCE standard compound; INTERNAL_ID 1286; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2678; ORIGINAL_PRECURSOR_SCAN_NO 2674 CONFIDENCE standard compound; INTERNAL_ID 1286; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2695; ORIGINAL_PRECURSOR_SCAN_NO 2692 CONFIDENCE standard compound; INTERNAL_ID 1286; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2685; ORIGINAL_PRECURSOR_SCAN_NO 2682 CONFIDENCE standard compound; INTERNAL_ID 1286; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2680; ORIGINAL_PRECURSOR_SCAN_NO 2676 CONFIDENCE standard compound; INTERNAL_ID 1286; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2704; ORIGINAL_PRECURSOR_SCAN_NO 2701 CONFIDENCE standard compound; INTERNAL_ID 1286; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2698; ORIGINAL_PRECURSOR_SCAN_NO 2695
N- (2-AMINOETHYL)-4-CHLOROBENZAMIDE (RO-16-6491)
C9H11ClN2O (198.05598659999998)
Progallin A
Ethyl gallate is a nonflavonoid phenolic compound and also a scavenger of hydrogen peroxide. Ethyl gallate is a nonflavonoid phenolic compound and also a scavenger of hydrogen peroxide.
Mycomycin
A straight-chain polyunsaturated fatty acid comprising tridecanoic acid having (E)- and (Z)-double bonds at positions 3 and 5 respectively, an allenic system at positions 7-9 and triple bonds at positions 10 and 12.
2-(hexa-3E,5-dien-1-yn-1-yl)-5-(prop-1-yn-1-yl)thiophene
1H-Imidazole-4,5-dicarboxylicacid,4-ethyl5-methylester(9CI)
5-(chloromethyl)furo[2,3-d]pyrimidine-2,4-diamine
C7H7ClN4O (198.03083619999998)
1-(3-Chloro-4-methylphenyl)-3-methylurea
C9H11ClN2O (198.05598659999998)
N-(6-CHLOROPYRIDAZIN-3-YL)-N,N-DIMETHYLETHANIMIDAMIDE
(6,7-DIMETHYL-2-OXO-2,3-DIHYDRO-1H-INDOL-3-YL)-ACETIC ACID
5-hydroxy-4-oxo-2-propan-2-yl-1H-pyrimidine-6-carboxylic acid
N1-(2-FLUORO-5-NITROPHENYL)ACETAMIDE
C8H7FN2O3 (198.04406840000001)
METHYL 4-METHYL-2-(METHYLSULFANYL)-5-PYRIMIDINECARBOXYLATE
N-(2-FLUORO-6-NITRO-PHENYL)-ACETAMIDE
C8H7FN2O3 (198.04406840000001)
1-(5-METHYL-4H-1,2,4-TRIAZOL-3-YL)ETHANAMINE DIHYDROCHLORIDE
2-chloro-N-propan-2-ylpyridine-4-carboxamide
C9H11ClN2O (198.05598659999998)
GAMMA-METHYL-A-(TRIFLUOROMETHYL)-GAMMA-VALEROLACTONE
METHYL 1,3-DIMETHYL-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE
METHYL 6-METHYL-2-(METHYLTHIO)PYRIMIDINE-4-CARBOXYLATE
methyl 4-(1-hydroxyiminoethyl)-5-methylisoxazole-3-carboxylate
2-(4-(METHYLTHIO)PHENYL)-2-OXOACETALDEHYDE HYDRATE
2-Amino-2-(2-methoxyphenyl)acetonitrile hydrochloride
C9H11ClN2O (198.05598659999998)
1-(2-Chloroethyl)-4-methylpiperazine hydrochloride
[2-fluoro-5-(hydrazinecarbonyl)phenyl]boronic acid
(3-(2,2-Dicyanovinyl)phenyl)boronic acid
C10H7BN2O2 (198.06005520000002)
2-(Difluoromethyl)-6-methoxy-1H-benzo[d]imidazole
C9H8F2N2O (198.06046619999998)
Methyl 2-amino-4-cyclopropylthiazole-5-carboxylate
4-(6-chloropyridin-3-yl)morpholine
C9H11ClN2O (198.05598659999998)
2-Fluoro-N-methyl-4-nitrobenzamide
C8H7FN2O3 (198.04406840000001)
1-Methyl-4-nitro-1H-pyrrole-2-carboxylic acid ethyl ester
4-(2-chloropyridin-4-yl)morpholine
C9H11ClN2O (198.05598659999998)
4-(3-Chloro-2-pyridinyl)morpholine
C9H11ClN2O (198.05598659999998)
7-(Chloromethyl)-3,4-dihydro-2H-benzo[b][1,4]dioxepine
3-methyl-3,8-diazabicyclo[3.2.1]octane dihydrochloride
(3-Fluoro-4-(hydrazinecarbonyl)phenyl)boronic acid
1-(2,2,2-TRIFLUOROETHYL)-3-(TRIFLUOROMETHYL)BENZENE
2,5-Difluoro-4-(1H-tetrazol-1-yl)phenol
C7H4F2N4O (198.03531579999998)
N-[(4-Fluorophenyl)methyl]carbamimidothioic acid methyl ester
DIHYDRO-1-METHYL-3-(2-PROPEN-1-YL)-2-THIOXO-4,6(1H,5H)-PYRIMIDINEDIONE
1-(m-chlorophenyl)-3,3-dimethyl-ure
C9H11ClN2O (198.05598659999998)
5-Fluoro-N-methyl-2-nitrobenzamide
C8H7FN2O3 (198.04406840000001)
2-acetamido-5-fluoropyridine-3-carboxylic acid
C8H7FN2O3 (198.04406840000001)
2-Amino-5-chloro-N,3-dimethylbenzamide
C9H11ClN2O (198.05598659999998)
3-(6-METHYL-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)PROPANOIC ACID
1,7-DIMETHYL-2-CHLORO-6-OXO-PURINE
C7H7ClN4O (198.03083619999998)
4-chloro-n-isopropyl-pyridine-2-carboxamide
C9H11ClN2O (198.05598659999998)
2-Cyanoquinoline-4-carboxylic acid
C11H6N2O2 (198.04292560000002)
Propanedinitrile,2-(1,3-benzodioxol-5-ylmethylene)-
C11H6N2O2 (198.04292560000002)
7-Chloro-3-(2-hydroxyethyl)-1H-pyrazolo[4,3-d]pyrimidine
C7H7ClN4O (198.03083619999998)
6-bromo-2-(3-fluorophenyl)imidazo[1,2-a]pyrimidine
C7H7ClN4O (198.03083619999998)
(1R,2R)-2-(3,4-difluorophenyl)cyclopropane-1-carboxylic acid
Thieno[3,2-c]pyridine-2-carboxylic acid, 3-amino-4,5,6,7-tetrahydro- (9CI)
3-AMINOMETHYL-1,3-DIHYDRO-INDOL-2-ONE HYDROCHLORIDE
C9H11ClN2O (198.05598659999998)
1H-Benzimidazole-5-carbonyl chloride, 4,5,6,7-tetrahydro-1-methyl- (9CI)
C9H11ClN2O (198.05598659999998)
1H-Benzimidazole-5-carbonyl chloride, 4,5,6,7-tetrahydro-2-methyl- (9CI)
C9H11ClN2O (198.05598659999998)
2-METHYL-1-(1-METHYL-1H-IMIDAZOL-2-YL)PROPYL]AMINE
C7H7ClN4O (198.03083619999998)
(2-Methyl-1,3-benzoxazol-5-yl)-methylamine hydrochloride
C9H11ClN2O (198.05598659999998)
4-(2-chloropyridin-3-yl)morpholine
C9H11ClN2O (198.05598659999998)
1H-Benzimidazole,2-(chlorofluoromethyl)-5-methyl-(9CI)
2-(Difluoromethyl)-4-methoxy-1H-benzimidazole
C9H8F2N2O (198.06046619999998)
2-(Methylthio)-5-pyrimidinecarboxylic acid ethyl ester
t-butyl(dichloromethyl)dimethylsilane
C7H16Cl2Si (198.03982760000002)
4-Methyl-1-piperazinecarbonyl chloride hydrochloride
1H-Pyrazole-3,5-dicarboxylicacid,1-methyl-,5-ethylester(9CI)
3,3-Dimethylbutyl Methyl Dichlorosilane
C7H16Cl2Si (198.03982760000002)
trans-2-(3,4-difluorophenyl) cyclopropanecarboxylic acid
4-Methoxy-1H-indol-6-ylamine hydrochloride
C9H11ClN2O (198.05598659999998)
2,4,6-TRICHLOROPHENYL 4-METHYLBENZENESULFONATE
C9H11ClN2O (198.05598659999998)
4-Pyrimidinecarboxylic acid, 2,6-dimethoxy-, methyl ester
2-(chloromethyl)-5,6,7,8-tetrahydro-1H-quinazolin-4-one
C9H11ClN2O (198.05598659999998)
(3-Fluoro-5-(hydrazinecarbonyl)phenyl)boronic acid
N-(5-fluoro-2-nitrophenyl)acetamide
C8H7FN2O3 (198.04406840000001)
2-(2,5-Difluorophenyl)-cyclopropanecarboxylic acid
ETHYL 2-(2,3-DIOXO-3,4-DIHYDROPYRAZIN-1(2H)-YL)ACETATE
3-(alpha-aminoethyl)-5-methyl-4H-1,2,4-triazole dihydrochloride
5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXYLIC ACID
Benzenepropanoic acid, alpha,3,4-trihydroxy-, (aS)-
2-Amino-3-(3-hydroxy-4-oxopyridin-1-yl)propanoic acid
4-(ethoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylic acid
2-Hydroxy-2-(2-hydroxy-4-methoxyphenyl)acetic acid
Cedar acid
D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents Syringic acid is correlated with high antioxidant activity and inhibition of LDL oxidation. Syringic acid is correlated with high antioxidant activity and inhibition of LDL oxidation.
(2-Methyl-3,5-dinitrophenyl)azanium
C7H8N3O4+ (198.05147879999998)
(4-Methyl-3,5-dinitrophenyl)azanium
C7H8N3O4+ (198.05147879999998)
(3Z)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]-2-oxopropanoic acid
(2S)-2-azaniumyl-3-(3-hydroxy-4-oxopyridin-1(4H)-yl)propanoate
2,3-dideoxy-beta-D-ribose 5-phosphate
A 2,3-dideoxyribose phosphate that is the 2,3-dideoxy analogue of beta-D-ribofuranose 5-phosphate.
(2S)-2-[(4R)-2-hydroxy-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl]propane-1,2-diol
4,6-Dihydroxy-2-(hydroxymethyl)-3-methylbenzoic acid
1-(2,5-Dihydro-2-furanyl)-5-fluorouracil
C8H7FN2O3 (198.04406840000001)
2-Chloro-6-(1-piperazinyl)pyrazine
D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists
2-Dechloroethylifosfamide
D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards
Dechloroethylcyclophosphamide
D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards
L-mimosine zwitterion
An amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of L-mimosine; major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
(5r,7z)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-diene
{5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl}methyl acetate
[(1r,5s,6r)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
(2r,3r,4s,5s)-4-fluoro-2,3,5,6-tetrahydroxyhexanoic acid
2-[(3e)-hexa-3,5-dien-1-yn-1-yl]-5-(prop-1-yn-1-yl)thiophene
1,5-dimethoxy-3-hydroxybenzoicacid
{"Ingredient_id": "HBIN001664","Ingredient_name": "1,5-dimethoxy-3-hydroxybenzoicacid","Alias": "NA","Ingredient_formula": "C9H10O5","Ingredient_Smile": "COC1=CC(=CC(=C1O)OC)C(=O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "6232","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
2,3,4-Trihydroxy-benzenepropanoic acid
{"Ingredient_id": "HBIN003893","Ingredient_name": "2,3,4-Trihydroxy-benzenepropanoic acid","Alias": "2,3,4-trihydroxy-benzenepropanoic acid; 3-(2,3,4-trihydroxyphenyl)propanoic acid; 3-(2,3,4-trihydroxyphenyl)propionic acid; 2,3,4-trihydroxy-benzenepropanoicacid","Ingredient_formula": "C9H10O5","Ingredient_Smile": "C1=CC(=C(C(=C1CCC(=O)O)O)O)O","Ingredient_weight": "198.19","OB_score": "35.67467292","CAS_id": "NA","SymMap_id": "SMIT01104","TCMID_id": "32113;21673","TCMSP_id": "MOL008995","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
3-ethoxy-4,5-dihy-droxy-benzoic acid
{"Ingredient_id": "HBIN008511","Ingredient_name": "3-ethoxy-4,5-dihy-droxy-benzoic acid","Alias": "3-ethoxy-4,5-dihydroxy-benzoicacid","Ingredient_formula": "C9H10O5","Ingredient_Smile": "CCOC1=CC(=CC(=C1O)O)C(=O)O","Ingredient_weight": "198.17 g/mol","OB_score": "42.47173475","CAS_id": "NA","SymMap_id": "SMIT08346","TCMID_id": "7401","TCMSP_id": "MOL006781","TCM_ID_id": "NA","PubChem_id": "86047602","DrugBank_id": "NA"}
5-Hydroxybenzoic acid
{"Ingredient_id": "HBIN011675","Ingredient_name": "5-Hydroxybenzoic acid","Alias": "NA","Ingredient_formula": "C9H10O5","Ingredient_Smile": "COC1=CC(=CC(=C1OC)O)C(=O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "34055","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
7-(2,4-hexadiynylidene)-1,6-dioxaspiro[4.4]nona-2,8-diene
{"Ingredient_id": "HBIN012885","Ingredient_name": "7-(2,4-hexadiynylidene)-1,6-dioxaspiro[4.4]nona-2,8-diene","Alias": "NA","Ingredient_formula": "C13H10O2","Ingredient_Smile": "CC#CC#CC=C1C=CC2(O1)CC=CO2","Ingredient_weight": "198.22","OB_score": "NA","CAS_id": "56319-19-8","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "7513","PubChem_id": "5375536","DrugBank_id": "NA"}
alpha-hydroxygydrocaffeic acid
{"Ingredient_id": "HBIN015554","Ingredient_name": "alpha-hydroxygydrocaffeic acid","Alias": "NA","Ingredient_formula": "C9H10O5","Ingredient_Smile": "C1=CC(=C(C=C1CC(C(=O)O)O)O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "31202","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
α-hydroxyhydrocaffeicacid
{"Ingredient_id": "HBIN015555","Ingredient_name": "\u03b1-hydroxyhydrocaffeicacid","Alias": "NA","Ingredient_formula": "C9H10O5","Ingredient_Smile": "C1=CC(=C(C=C1CC(C(=O)O)O)O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "10171","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
annuadiepoxide
{"Ingredient_id": "HBIN016241","Ingredient_name": "annuadiepoxide","Alias": "NA","Ingredient_formula": "C13H10O2","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "1334","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}