Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	48548
Common Name:	6''-O-Acetylglycitin
Systematic Name:	[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate
RefMet Name:	Glycitin 6''-O-acetate
Synonyms:	[PubChem Synonyms]
Exact Mass:	488.1319 (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:	C24H24O11
InChIKey:	DUBPGEJGGVZKDD-PFKOEMKTSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Isoflavonoids
ClassyFire subclass:	Isoflavonoid O-glycosides
ClassyFire direct parent:	Isoflavonoid O-glycosides
Massbank MS spectra:	View MS spectra
SMILES:	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](Oc2cc3c(cc2OC)c(=O)c(co3)c2ccc(cc2)O)O1)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:	10228095
HMDB ID:	HMDB0039489
Chemspider ID:	8403585
Plant Metabolite Hub(Pmhub):	MS000106888

Calculated physicochemical properties (?):

Heavy Atoms:	35
Rings:	4
Aromatic Rings:	3
Rotatable Bonds:	7
van der Waals Molecular volume:	414.55 Å3 molecule-1
Toplogical Polar Sufrace Area:	167.19 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	11
logP:	3.54
Molar Refractivity:	123.24
Fraction sp3 Carbons:	0.33
sp3 Carbons:	8

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.