Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70431
Common Name:	Grandidentatin
Systematic Name:	[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1R,2S)-2-hydroxycyclohexoxy]-6-(hydroxymethyl)tetrahydropyran-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
RefMet Name:	Grandidentatin
Synonyms:	C10463; AC1NQZ25; ZINC04098733 [PubChem Synonyms]
Exact Mass:	424.1733 (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:	C21H28O9
InChIKey:	ZTMPDTJBTNGZJH-QMZLQNRASA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Coumarins
SMILES:	C1CC[C@H]([C@H](C1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)OC(=O)/C=C/c1ccc(cc1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	3
Aromatic Rings:	1
Rotatable Bonds:	7
van der Waals Molecular volume:	389.79 Å3 molecule-1
Toplogical Polar Sufrace Area:	147.98 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	9
logP:	2.37
Molar Refractivity:	108.20
Fraction sp3 Carbons:	0.57
sp3 Carbons:	12

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