Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70458
Common Name:	Ginkgolic acid
Systematic Name:	2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid
RefMet Name:	Ginkgolic acid
Synonyms:	Ginkgolic acid I; Ginkgoic acid; Ginkgolic acid C15:1; Gingkolic Acid [PubChem Synonyms]
Exact Mass:	346.2508 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C22H34O3
InChIKey:	YXHVCZZLWZYHSA-FPLPWBNLSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Phenolic lipids [PK15]
LIPID MAPS subclass:	Anacardic acids and derivatives [PK1504]
SMILES:	CCCCCC/C=CCCCCCCCc1cccc(c1C(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281858
LIPID MAPS ID:	LMPK15040003
CHEBI ID:	5354
KEGG ID:	C10794
Plant Metabolite Hub(Pmhub):	MS000021920

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.