Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28577
Common Name:	Gibberellin A4
Systematic Name:	(1R,2R,5R,8R,9S,10R,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
RefMet Name:	Gibberellin A4
Synonyms:	[PubChem Synonyms]
Exact Mass:	332.1624 (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:	C19H24O5
InChIKey:	RSQSQJNRHICNNH-NFMPGMCNSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C20 isoprenoids (diterpenes) [PR0104]
LIPID MAPS level4class:	Gibberellins [LMPR010417]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC[C@@H]([C@](C)([C@H]1[C@@H]3C(=O)O)C(=O)O2)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443457
LIPID MAPS ID:	LMPR0104170021
CHEBI ID:	32902
HMDB ID:	HMDB0303447
KEGG ID:	C11864
NP-MRD ID(NMR):	NP0014579
EPA CompTox DB:	DTXCID301332988
Plant Metabolite Hub(Pmhub):	MS000000913

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	5
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	311.49 Å3 molecule-1
Toplogical Polar Sufrace Area:	85.90 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	2.71
Molar Refractivity:	84.83
Fraction sp3 Carbons:	0.79
sp3 Carbons:	15

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