Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70537
Common Name:	Kaempferol 3-sophorotrioside
Systematic Name:	3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
RefMet Name:	Kaempferol 3-sophorotrioside
Synonyms:	AC1NQZKK; C12635 [PubChem Synonyms]
Exact Mass:	772.2062 (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:	C33H40O21
InChIKey:	MGAFCXOXRHSKIA-MEBVLIOMSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Flavones and Flavonols
SMILES:	c1cc(ccc1c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)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:	5282156
CHEBI ID:	31744
HMDB ID:	HMDB0032008
KEGG ID:	C12635
EPA CompTox DB:	DTXCID10829865
Plant Metabolite Hub(Pmhub):	MS000010802

Calculated physicochemical properties (?):

Heavy Atoms:	54
Rings:	6
Aromatic Rings:	3
Rotatable Bonds:	10
van der Waals Molecular volume:	636.07 Å3 molecule-1
Toplogical Polar Sufrace Area:	354.79 Å2 molecule-1
Hydrogen Bond Donors:	13
Hydrogen Bond Acceptors:	21
logP:	1.45
Molar Refractivity:	181.83
Fraction sp3 Carbons:	0.55
sp3 Carbons:	18

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