Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52251
Common Name:	Adamantane
Systematic Name:	adamantane
Synonyms:	Adamantan [PubChem Synonyms]
Exact Mass:	136.1252 (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:	C10H16
InChIKey:	ORILYTVJVMAKLC-UHFFFAOYSA-N
ClassyFire superclass:	Hydrocarbons [C0002837]
ClassyFire class:	Polycyclic hydrocarbons [C0004149]
ClassyFire subclass:	Polycyclic hydrocarbons [C0004149]
ClassyFire direct parent:	Aliphatic homopolycyclic compounds
SMILES:	C1C2CC3CC1CC(C2)C3
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9238
CHEBI ID:	40519
HMDB ID:	HMDB0247997
EPA CompTox DB:	DTXCID302017
Plant Metabolite Hub(Pmhub):	MS000089321

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