Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87207
Common Name:	Fumarprotocetraric acid
Systematic Name:	4-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxo-benzo[b][1,4]benzodioxepine-2-carboxylic acid
RefMet Name:	Fumarprotocetraric acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	472.0642 (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:	C22H16O12
InChIKey:	VEGGRTFDFMUBPD-ONEGZZNKSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Depsides and depsidones [C0001645]
ClassyFire subclass:	Depsides and depsidones [C0001645]
ClassyFire direct parent:	Depsides and depsidones [C0001645]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1cc(c(C=O)c2c1C(=O)Oc1c(COC(=O)/C=C/C(=O)O)c(c(c(C)c1O2)C(=O)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5317419
CHEBI ID:	144157
Chemspider ID:	4476288
NP-MRD ID(NMR):	NP0030288

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