Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28583
Common Name:	Gibberellin A8-catabolite
Systematic Name:	(1S,2S,3S,4S,5R,9R,12S)-5,12-dihydroxy-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylic acid
RefMet Name:	Gibberellin A8-catabolite
Synonyms:	[PubChem Synonyms]
Exact Mass:	362.1366 (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:	C19H22O7
InChIKey:	NAOFYNMJUGRAFS-UWSJOQIXSA-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@]1(CC[C@H]2C1=CC(=O)[C@@H]([C@](C)([C@H]1[C@@H]3C(=O)O)C(=O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443463
LIPID MAPS ID:	LMPR0104170027
CHEBI ID:	29604
HMDB ID:	HMDB0304364
KEGG ID:	C11870
EPA CompTox DB:	DTXCID20964498
Plant Metabolite Hub(Pmhub):	MS000022639

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