Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28576
Common Name:	Gibberellin A9
Systematic Name:	(1R,2R,5R,8R,9S,10R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
RefMet Name:	Gibberellin A9
Synonyms:	[PubChem Synonyms]
Exact Mass:	316.1675 (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:	C19H24O4
InChIKey:	MHVYWTXXZIFXDT-YGNOGLJPSA-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
SMILES:	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CCC[C@](C)([C@H]1[C@@H]3C(=O)O)C(=O)O2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443456
LIPID MAPS ID:	LMPR0104170020
CHEBI ID:	29605
HMDB ID:	HMDB0303451
KEGG ID:	C11863
Natural Products Atlas ID:	NP020502
Plant Metabolite Hub(Pmhub):	MS000009902

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	5
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	302.70 Å3 molecule-1
Toplogical Polar Sufrace Area:	65.67 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	3.45
Molar Refractivity:	82.93
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