Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78651
Common Name:	Juvenile hormone III diol
Systematic Name:	methyl (2E,6E,10S)-10,11-dihydroxy-3,7,11-trimethyl-dodeca-2,6-dienoate
Synonyms:	(10S)-Juvenile hormone III diol [PubChem Synonyms]
Exact Mass:	284.1988 (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:	C16H28O4
InChIKey:	MBJDYYPZJXVUHJ-RATZTOCSSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C/C(=C\CC/C(=C/C(=O)OC)/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:	10859043
CHEBI ID:	80537
KEGG ID:	C16505
Chemspider ID:	9034333
Plant Metabolite Hub(Pmhub):	MS000025195

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