Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69413
Common Name:	Pedunculagin
Systematic Name:	(2R,3S)-6-[(2R,3S,4R)-3,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-yl]-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol
RefMet Name:	Pedunculagin
Synonyms:	AC1L9D8E; CHEMBL506204; CHEBI:545507; DNC008868; C10236 [PubChem Synonyms]
Exact Mass:	784.0759 (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:	C34H24O22
InChIKey:	IYMHVUYNBVWXKH-LBEFUIRSSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Tannins [C0000238]
ClassyFire subclass:	Hydrolyzable tannins [C0001710]
ClassyFire direct parent:	Hydrolyzable tannins [C0001710]
SMILES:	c1c2c(c3c(cc(c(c3O)O)O)C(=O)OC3[C@@H](COC2=O)OC(C2[C@H]3OC(=O)c3cc(c(c(c3c3c(cc(c(c3O)O)O)C(=O)O2)O)O)O)O)c(c(c1O)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:	118701411
HMDB ID:	HMDB0256194
KEGG ID:	C10236
Plant Metabolite Hub(Pmhub):	MS000021482

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