Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50060
Common Name:	(-)-bisdechlorogeodin
Systematic Name:	methyl (2R)-4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate
RefMet Name:	Bisdechlorogeodin
Synonyms:	(2R)-bisdechlorogeodin [PubChem Synonyms]
Exact Mass:	330.0740 (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:	C17H14O7
InChIKey:	JCMPRFCVZKOFIT-QGZVFWFLSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzofurans [C0000301]
ClassyFire subclass:	Benzofurans [C0000301]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	Cc1cc(c2c(c1)O[C@@]1(C(=CC(=O)C=C1OC)C(=O)OC)C2=O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6857341
CHEBI ID:	15391
MetaCyc ID:	CPD-1907

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