Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	167466
Common Name:	Plocamene D
Systematic Name:	(1R,2R,4S)-2,4-dichloro-1-[(E)-2-chloroethenyl]-1-methyl-5-methylidenecyclohexane
Synonyms:	[PubChem Synonyms]
Exact Mass:	238.0083 (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:	C10H13Cl3
InChIKey:	UIGKAXNXTQIYIW-FPSIUDEGSA-N
ClassyFire superclass:	Organohalogen compounds
ClassyFire class:	Vinyl halides
ClassyFire subclass:	Vinyl chlorides
SMILES:	C=C1C[C@](C)(/C=C/Cl)[C@@H](C[C@@H]1Cl)Cl
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6443228
Marine Natural Products DB:	CMNPD663
Plant Metabolite Hub(Pmhub):	MS000025614

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