Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	23429
Common Name:	Apigenin 7-glucuronide
Systematic Name:	(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	446.0849 (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:	C21H18O11
InChIKey:	JBFOLLJCGUCDQP-ZFORQUDYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavones and Flavonols [PK1211]
SMILES:	c1cc(ccc1c1cc(=O)c2c(cc(cc2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	44257800
LIPID MAPS ID:	LMPK12110344
HMDB ID:	HMDB0240480
EPA CompTox DB:	DTXCID60219111
Plant Metabolite Hub(Pmhub):	MS000010795
PhytoHub ID:	PHUB000866

Calculated physicochemical properties (?):

Heavy Atoms:	32
Rings:	4
Aromatic Rings:	3
Rotatable Bonds:	4
van der Waals Molecular volume:	362.65 Å3 molecule-1
Toplogical Polar Sufrace Area:	189.19 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	11
logP:	2.47
Molar Refractivity:	108.86
Fraction sp3 Carbons:	0.24
sp3 Carbons:	5

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