Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68226
Common Name:	Mulberrofuran C
Systematic Name:	[(1S,2R,6R)-2-[2,6-dihydroxy-4-(6-hydroxybenzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methyl-cyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone
RefMet Name:	Mulberrofuran C
Synonyms:	AC1L4HGH; C08928; SureCN2790659; CHEMBL378806 [PubChem Synonyms]
Exact Mass:	580.1733 (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:	C34H28O9
InChIKey:	WTGKDESIYCVAOP-TUNMJWJMSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	2-arylbenzofuran flavonoids [C0003405]
ClassyFire subclass:	2-arylbenzofuran flavonoids [C0003405]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CC1=CC([C@H]([C@@H](C1)c1ccc(cc1O)O)C(=O)c1ccc(cc1O)O)c1c(cc(cc1O)c1cc2ccc(cc2o1)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:	118701096
KEGG ID:	C08928
Plant Metabolite Hub(Pmhub):	MS000021307

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