Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50328
Common Name:	Stipitatic acid
Systematic Name:	3,6-dihydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid
RefMet Name:	Stipitatic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	182.0215 (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:	C8H6O5
InChIKey:	ANEBWDNUQVPSJT-UHFFFAOYSA-N
ClassyFire superclass:	Hydrocarbon derivatives [C0004150]
ClassyFire class:	Tropones [C0001650]
ClassyFire subclass:	Tropolones [C0001674]
ClassyFire direct parent:	Tropolones [C0001674]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1c(cc(c(=O)cc1O)O)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	20501
CHEBI ID:	15957
KEGG ID:	C01853
NP-MRD ID(NMR):	NP0040481
EPA CompTox DB:	DTXCID301035659
Plant Metabolite Hub(Pmhub):	MS000013616

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