Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	60562
Common Name:	(S)-carisoprodol
Systematic Name:	(2S)-2-[(carbamoyloxy)methyl]-2-methylpentyl propan-2-ylcarbamate
RefMet Name:	Carisoprodol
Synonyms:	(S)-2-methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate [PubChem Synonyms]
Exact Mass:	260.1736 (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:	C12H24N2O4
InChIKey:	OFZCIYFFPZCNJE-LBPRGKRZSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Carbamate esters [C0001162]
MoNA MS spectra:	View MS spectra
SMILES:	CCC[C@@](C)(COC(=O)N)COC(=O)NC(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6603791
CHEBI ID:	59336
HMDB ID:	HMDB0014539
Plant Metabolite Hub(Pmhub):	MS000000546

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