Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55808
Common Name:	Diamantane
Systematic Name:	pentacyclo[7.3.1.1(4,12).0(2,7).0(6,11)]tetradecane
Synonyms:	congressane; decahydro-3,5,1,7-(1,2,3,4)butanetetraylnaphthalene; diadamantane [PubChem Synonyms]
Exact Mass:	188.1565 (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:	C14H20
InChIKey:	ZICQBHNGXDOVJF-UHFFFAOYSA-N
ClassyFire superclass:	Hydrocarbons [C0002837]
ClassyFire class:	Polycyclic hydrocarbons [C0004149]
ClassyFire subclass:	Polycyclic hydrocarbons [C0004149]
ClassyFire direct parent:	Aliphatic homopolycyclic compounds
SMILES:	C1C2CC3C4CC5CC(C14)C(C2)C3C5
Studies:	-

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PubChem CID:	123154
CHEBI ID:	38223
HMDB ID:	HMDB0251132

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