Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	167562
Common Name:	Heterocladol
Systematic Name:	(1R,4S,4aS,7R,8R,8aS)-4-bromo-8-chloro-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
Synonyms:	[PubChem Synonyms]
Exact Mass:	336.0856 (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:	C15H26BrClO
InChIKey:	SEHJXVSWIARHOZ-ARSDKDGVSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Prenol lipids
ClassyFire subclass:	Sesquiterpenoids
ClassyFire direct parent:	Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
SMILES:	CC(C)[C@H]1CC[C@]2(C)[C@H](CC[C@](C)([C@H]2[C@@H]1Cl)O)Br
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	21718008
Marine Natural Products DB:	CMNPD759
Plant Metabolite Hub(Pmhub):	MS000025653

Calculated physicochemical properties:

No data available

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