Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46266
Common Name:	Ginkgoic acid
Systematic Name:	2-hydroxy-6-[(8E)-pentadec-8-en-1-yl]benzoic acid
RefMet Name:	Ginkgoic acid
Synonyms:	[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-BQYQJAHWSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Benzoic acids and derivatives
ClassyFire direct parent:	Salicylic acids
SMILES:	CCCCCC/C=C/CCCCCCCc1cccc(c1C(=O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5317600
CHEBI ID:	5354
HMDB ID:	HMDB0033897
KEGG ID:	C10794
Chemspider ID:	4476443
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.