Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51105
Common Name:	Isoorientin
Systematic Name:	(1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-D-glucitol
Synonyms:	2-(3,4-dihydroxyphenyl)-6-beta-D-glucopyranosyl-5,7-dihydroxy-4H-1-benzopyran-4-one; Homoorientin; Luteolin-6-C-beta-D-glucoside [PubChem Synonyms]
Exact Mass:	448.1006 (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:	C21H20O11
InChIKey:	ODBRNZZJSYPIDI-VJXVFPJBSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Flavones and Flavonols
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(c(cc1c1cc(=O)c2c(cc(c(c2O)[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)o1)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	114776
CHEBI ID:	17965
HMDB ID:	HMDB0301981
Plant Metabolite Hub(Pmhub):	MS000159966
PhytoHub ID:	PHUB000887

Calculated physicochemical properties (?):

Heavy Atoms:	32
Rings:	4
Aromatic Rings:	3
Rotatable Bonds:	3
van der Waals Molecular volume:	365.29 Å3 molecule-1
Toplogical Polar Sufrace Area:	203.35 Å2 molecule-1
Hydrogen Bond Donors:	8
Hydrogen Bond Acceptors:	11
logP:	2.13
Molar Refractivity:	109.95
Fraction sp3 Carbons:	0.29
sp3 Carbons:	6

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