Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53039
Common Name:	Carboprost
Systematic Name:	(5Z,9alpha,11alpha,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oic acid
RefMet Name:	Carboprost
Synonyms:	(15S)-15-methyl-PGF2alpha; (15S)-15-methylprostaglandin F2alpha; 15(S)-15-methyl-PGF2alpha; 15(S)-15-methylprostaglandin F2alpha; Carboprost [PubChem Synonyms]
Exact Mass:	368.2563 (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:	C21H36O5
InChIKey:	DLJKPYFALUEJCK-WJDSMEDOSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Prostaglandins [FA0301]
SMILES:	CCCCC[C@@](C)(/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H](C[C@@H]1O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	35023177
CHEBI ID:	3403
HMDB ID:	HMDB0014573
EPA CompTox DB:	DTXCID00810141
Plant Metabolite Hub(Pmhub):	MS000019390

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