Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28582
Common Name:	Gibberellin A34-catabolite
Systematic Name:	(1R,2S,3S,4S,5R,9R,12R)-5-hydroxy-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylic acid
RefMet Name:	Gibberellin A34-catabolite
Synonyms:	[PubChem Synonyms]
Exact Mass:	346.1416 (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:	C19H22O6
InChIKey:	ZHUFJGRQVHLFRM-ONBGMUNTSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C20 isoprenoids (diterpenes) [PR0104]
LIPID MAPS level4class:	Gibberellins [LMPR010417]
SMILES:	C=C1C[C@]23C[C@H]1CC[C@H]2C1=CC(=O)[C@@H]([C@](C)([C@H]1[C@@H]3C(=O)O)C(=O)O)O
Studies:	Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	327.36 Å3 molecule-1
Toplogical Polar Sufrace Area:	111.90 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	6
logP:	1.93
Molar Refractivity:	86.99
Fraction sp3 Carbons:	0.63
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