Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	72123
Common Name:	(+)-abscisic acid beta-D-glucopyranosyl ester
Systematic Name:	1-O-{(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoyl}-beta-D-glucopyranose
Synonyms:	(+)-(S)-ABA-beta-GE; (+)-S-ABA-beta-GE; (+)-abscisyl beta-D-glucopyranoside; (+)-beta-D-glucopyranosyl abscisate; ABA-beta-GE; abscisic acid 1'-O-beta-glucoside; abscisic acid-1'-O-beta-glucoside [PubChem Synonyms]
Exact Mass:	426.1890 (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:	C21H30O9
InChIKey:	HLVPIMVSSMJFPS-VTEUUMMASA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C15 isoprenoids (sesquiterpenes) [PR0103]
LIPID MAPS level4class:	6010305
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C/C(=C/C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)/C=C/[C@]1(C(=CC(=O)CC1(C)C)C)O
Studies:	Available studies(via PubChem CID)

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Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	413.05 Å3 molecule-1
Toplogical Polar Sufrace Area:	155.82 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	9
logP:	1.51
Molar Refractivity:	108.43
Fraction sp3 Carbons:	0.62
sp3 Carbons:	13

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