Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28567
Common Name:	Gibberellin A51-catabolite
Systematic Name:	(1R,2S,3S,4R,9R,12R)-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylic acid
RefMet Name:	Gibberellin A51-catabolite
Synonyms:	[PubChem Synonyms]
Exact Mass:	330.1467 (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:	C19H22O5
InChIKey:	JBJGOHHQQSPYTO-BLMVKCSQSA-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[C@](C)([C@H]1[C@@H]3C(=O)O)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443447
LIPID MAPS ID:	LMPR0104170011
CHEBI ID:	29600
HMDB ID:	HMDB0304363
KEGG ID:	C11854
Plant Metabolite Hub(Pmhub):	MS000022628

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