MiMeDB: Showing metabocard for Tropic acid (MMDBc0034218)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 05:21:08 UTC

Update Date

2024-10-17 18:42:06 UTC

Metabolite ID

MMDBc0034218

Metabolite Identification

Common Name

Tropic acid

Description

Tropic acid is a chemical with IUPAC name 3-hydroxy-2-phenylpropanoic acid and condensed structural formula HOCH2CHPhCOOH. It is a laboratory reagent used in the chemical synthesis of atropine and hyoscyamine. Tropic acid is a chiral substance, existing as either a racemic mixture or as a single enantiomer.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+-)-Tropic acid	ChEBI
2-Phenylhydracrylic acid	ChEBI
3-Hydroxy-2-phenylpropionic acid	ChEBI
alpha-(Hydroxymethyl)benzeneacetic acid	ChEBI
alpha-(Hydroxymethyl)phenylacetic acid	ChEBI
alpha-Phenyl-beta-hydroxypropionic acid	ChEBI
beta-Hydroxyhydratropic acid	ChEBI
Tropic acid	Kegg
(+-)-Tropate	Generator
2-Phenylhydracrylate	Generator
3-Hydroxy-2-phenylpropionate	Generator
a-(Hydroxymethyl)benzeneacetate	Generator
a-(Hydroxymethyl)benzeneacetic acid	Generator
alpha-(Hydroxymethyl)benzeneacetate	Generator
Α-(hydroxymethyl)benzeneacetate	Generator
Α-(hydroxymethyl)benzeneacetic acid	Generator
a-(Hydroxymethyl)phenylacetate	Generator
a-(Hydroxymethyl)phenylacetic acid	Generator
alpha-(Hydroxymethyl)phenylacetate	Generator
Α-(hydroxymethyl)phenylacetate	Generator
Α-(hydroxymethyl)phenylacetic acid	Generator
a-Phenyl-b-hydroxypropionate	Generator
a-Phenyl-b-hydroxypropionic acid	Generator
alpha-Phenyl-beta-hydroxypropionate	Generator
Α-phenyl-β-hydroxypropionate	Generator
Α-phenyl-β-hydroxypropionic acid	Generator
b-Hydroxyhydratropate	Generator
b-Hydroxyhydratropic acid	Generator
beta-Hydroxyhydratropate	Generator
Β-hydroxyhydratropate	Generator
Β-hydroxyhydratropic acid	Generator
Tropic acid, monosodium salt	HMDB
alpha-Phenylhydracrylic acid	HMDB
Tropic acid, (+-)-isomer	HMDB
Tropic acid, (S)-isomer	HMDB
Tropic acid, (R)-isomer	HMDB
Tropate	Generator

Molecular Formula

C₉H₁₀O₃

Average Mass

166.1739

Monoisotopic Mass

166.062994186

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

552-63-6

SMILES

Not Available

InChI Identifier

InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)

InChI Key

JACRWUWPXAESPB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Beta hydroxy acids and derivatives

Direct Parent

Beta hydroxy acids and derivatives

Alternative Parents

Substituents

Beta-hydroxy acid
Benzenoid
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

3-hydroxy monocarboxylic acid (CHEBI:30765 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192023	Sulfotransferase family cytosolic 2B member 1	Enzyme	O00204	Homo sapiens
MMDBp0192140	UDP-glucuronosyltransferase 1-1	Enzyme	P22309	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown
Bacteria	Proteobacteria	1	Human

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal	Milk	Bos taurus	FooDB	23438684

Source Type	Activity	Data Source	Reference
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0062590

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00035885

Chemspider ID

Not Available

KEGG Compound ID

C01456

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tropic_acid

METLIN ID

Not Available

PubChem Compound

10726

PDB ID

Not Available

ChEBI ID

30765

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Tropic acid (MMDBc0034218)

MOL for #<Metabolite:0x00007fdb2f337ce8>

3D MOL for #<Metabolite:0x00007fdb2f337ce8>

3D SDF for #<Metabolite:0x00007fdb2f337ce8>

3D-SDF for #<Metabolite:0x00007fdb2f337ce8>

PDB for #<Metabolite:0x00007fdb2f337ce8>

3D PDB for #<Metabolite:0x00007fdb2f337ce8>

SMILES for #<Metabolite:0x00007fdb2f337ce8>

INCHI for #<Metabolite:0x00007fdb2f337ce8>

Structure for #<Metabolite:0x00007fdb2f337ce8>

3D Structure for #<Metabolite:0x00007fdb2f337ce8>