Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	22127
Common Name:	Mahuannin D
Systematic Name:	(1R,5R,6R,13S)-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19-tetrol
RefMet Name:	Mahuannin D
Synonyms:	ent-apigeniflavan-(2alpha->7,4alpha->8)-epiafzelechin [PubChem Synonyms]
Exact Mass:	528.1420 (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:	C30H24O9
InChIKey:	BHGCRZWUKWPRDM-TZVIJXGFSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Proanthocyanidins [PK1203]
SMILES:	c1cc(ccc1[C@@H]1[C@@H](Cc2c(cc3c([C@@H]4C[C@](c5ccc(cc5)O)(Oc5cc(cc(c45)O)O)O3)c2O1)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	21123702
LIPID MAPS ID:	LMPK12030014
CHEBI ID:	6647
KEGG ID:	C10234
Plant Metabolite Hub(Pmhub):	MS000021480

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