Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28579
Common Name:	2,3-Didehydrogibberellin 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]heptadec-12-ene-9-carboxylic acid
RefMet Name:	2,3-Didehydrogibberellin A9
Synonyms:	[PubChem Synonyms]
Exact Mass:	314.1518 (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:	C19H22O4
InChIKey:	NJHXRWOUQCGQAV-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]
SMILES:	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC=C[C@](C)([C@H]1[C@@H]3C(=O)O)C(=O)O2
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	443459
LIPID MAPS ID:	LMPR0104170023
CHEBI ID:	29467
KEGG ID:	C11866
Plant Metabolite Hub(Pmhub):	MS000022635

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