Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78650
Common Name:	Juvenile hormone III acid diol
Systematic Name:	(2E,6E,10S)-10,11-dihydroxy-3,7,11-trimethyl-dodeca-2,6-dienoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	270.1831 (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:	C15H26O4
InChIKey:	UULZSWLWBGEDTD-WGRJTNITSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C/C(=C\CC/C(=C/C(=O)O)/C)/CC[C@@H](C(C)(C)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	23724772
CHEBI ID:	80538
KEGG ID:	C16506
Plant Metabolite Hub(Pmhub):	MS000025196

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