MiMeDB: Showing metabocard for (S)-Abscisic acid (MMDBc0050855)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 20:08:31 UTC

Update Date

2024-10-17 06:48:37 UTC

Metabolite ID

MMDBc0050855

Metabolite Identification

Common Name

(S)-Abscisic acid

Description

(S)-Abscisic acid is found in alcoholic beverages. (S)-Abscisic acid is a constituent of cabbage, potato, lemon etc

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(7E,9E)-(6S)-6-Hydroxy-3-oxo-11-apo-epsilon-caroten-11-Oic acid	ChEBI
2-trans-(+)-ABA	ChEBI
(7E,9E)-(6S)-6-Hydroxy-3-oxo-11-apo-epsilon-caroten-11-Oate	Generator
(S)-Abscisate	Generator
(+)-Abscisic acid	HMDB
(+)-Abscisin II	HMDB
(+)-cis-Abscisic acid	HMDB
(S)-(+)-Abscisic acid	HMDB
2-cis,4-trans-Abscisic acid	HMDB
ABA	HMDB
ABK	HMDB
Abscisate	HMDB
Abscisic acid	HMDB
cis-Abscisic acid	HMDB
cis-trans-(+)-Abscissic acid	HMDB
Dormin (abscission factor)	HMDB
Dormin	HMDB
Abscisic acid, (+,-)-isomer	MeSH
Abscisic acid, (R)-isomer	MeSH
Abscissic acid	MeSH
Abscissins	MeSH
Abscisic acid monoammonium salt, (R)-isomer	MeSH
Abscisic acid, (e,e)-(+-)-isomer	MeSH
Abscisic acid, (e,Z)-(+,-)-isomer	MeSH
Abscisic acid, (Z,e)-isomer	MeSH

Molecular Formula

C₁₅H₂₀O₄

Average Mass

264.3169

Monoisotopic Mass

264.136159128

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1

InChI Key

JLIDBLDQVAYHNE-IBPUIESWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as abscisic acids and derivatives. These are terpene compounds containing the abscisic acid moiety, which is characterized by a 3-methylpenta-2,4-dienoic acid attached to the C1 carbon of a 4-oxocyclohex-2-ene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Abscisic acids and derivatives

Alternative Parents

Substituents

Abscisic acid
Medium-chain fatty acid
Branched fatty acid
Cyclohexenone
Hydroxy fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Tertiary alcohol
Ketone
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

2-trans-abscisic acid (CHEBI:18743 )
Cyclofarnesane sesquiterpenoids (LMPR0103050001 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

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
Eukaryota/Fungi	Basidiomycota	8	Human feces
Eukaryota/Fungi	Ascomycota	10	Human feces; Human supragingival plaque
Bacteria	nah	1

Exposure Sources

Source Type	Activity	Data Source	Reference
Cosmetics	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

HMDB0035140

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5702609

PDB ID

Not Available

ChEBI ID

18743

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (S)-Abscisic acid (MMDBc0050855)

MOL for #<Metabolite:0x00007fdb3bc72ec8>

3D MOL for #<Metabolite:0x00007fdb3bc72ec8>

3D SDF for #<Metabolite:0x00007fdb3bc72ec8>

3D-SDF for #<Metabolite:0x00007fdb3bc72ec8>

PDB for #<Metabolite:0x00007fdb3bc72ec8>

3D PDB for #<Metabolite:0x00007fdb3bc72ec8>

SMILES for #<Metabolite:0x00007fdb3bc72ec8>

INCHI for #<Metabolite:0x00007fdb3bc72ec8>

Structure for #<Metabolite:0x00007fdb3bc72ec8>

3D Structure for #<Metabolite:0x00007fdb3bc72ec8>