Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71529
Common Name:	PSOROMICACID
Systematic Name:	10-formyl-9-hydroxy-6-keto-3-methoxy-4,7-dimethyl-benzo[b][1,4]benzodioxepin-1-carboxylic acid
RefMet Name:	Psoromic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	358.0690 (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:	C18H14O8
InChIKey:	FUCWJKJZOHOLEO-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Depsides and depsidones [C0001645]
ClassyFire subclass:	Depsides and depsidones [C0001645]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1cc(c(C=O)c2c1C(=O)Oc1c(C)c(cc(c1O2)C(=O)O)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	23725
Natural Products Atlas ID:	NP017497
NP-MRD ID(NMR):	NP0004827
Plant Metabolite Hub(Pmhub):	MS000040193

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