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

Xenobiotic

Record Information

Version

2.0

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

Not Available

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

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	92.1
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-24	26.6
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	366.3
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	373.3
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	395.1
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (retained)	2025-10-24	206.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	1994.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-24	64.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	404.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	306.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-24	217.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	156.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	128.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-24	9.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	299.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	57.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	304.7
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1124.4
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	822.1

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	(S)-Abscisic acid_TMS_1	CC1=CC(=O)CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	2465.79
Gas Chromatography	(S)-Abscisic acid_TMS_2	CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C	standard non polar	2025-10-24	2690.86
Gas Chromatography	(S)-Abscisic acid_TMS_3	CC1=CC(O[Si](C)(C)C)=CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)O	standard non polar	2025-10-24	1835.2
Gas Chromatography	(S)-Abscisic acid_TMS_4	CC1=CC(=O)CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2400.06
Gas Chromatography	(S)-Abscisic acid_TMS_5	CC1=CC(O[Si](C)(C)C)=CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	1809.48
Gas Chromatography	(S)-Abscisic acid_TMS_6	CC1=CC(O[Si](C)(C)C)=CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C	standard non polar	2025-10-24	1331.15
Gas Chromatography	(S)-Abscisic acid_TMS_7	CC1=CC(O[Si](C)(C)C)=CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2497.22
Gas Chromatography	(S)-Abscisic acid_TMS_1	CC1=CC(=O)CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	1214.79
Gas Chromatography	(S)-Abscisic acid_TMS_2	CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C	standard polar	2025-10-24	1771.73
Gas Chromatography	(S)-Abscisic acid_TMS_3	CC1=CC(O[Si](C)(C)C)=CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)O	standard polar	2025-10-24	1011.64
Gas Chromatography	(S)-Abscisic acid_TMS_4	CC1=CC(=O)CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2090.24
Gas Chromatography	(S)-Abscisic acid_TMS_5	CC1=CC(O[Si](C)(C)C)=CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	1959.81
Gas Chromatography	(S)-Abscisic acid_TMS_6	CC1=CC(O[Si](C)(C)C)=CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C	standard polar	2025-10-24	1669.09
Gas Chromatography	(S)-Abscisic acid_TMS_7	CC1=CC(O[Si](C)(C)C)=CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1785.03

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

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

Exposure Sources

Other Exposures

Source Type	Data Source	Reference
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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:0x00007f2e2d2dbf10>

3D MOL for #<Metabolite:0x00007f2e2d2dbf10>

3D SDF for #<Metabolite:0x00007f2e2d2dbf10>

3D-SDF for #<Metabolite:0x00007f2e2d2dbf10>

PDB for #<Metabolite:0x00007f2e2d2dbf10>

3D PDB for #<Metabolite:0x00007f2e2d2dbf10>

SMILES for #<Metabolite:0x00007f2e2d2dbf10>

INCHI for #<Metabolite:0x00007f2e2d2dbf10>

Structure for #<Metabolite:0x00007f2e2d2dbf10>

3D Structure for #<Metabolite:0x00007f2e2d2dbf10>