Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63083
Common Name:	15-deoxy-Delta(12,14)-prostaglandin D2
Systematic Name:	(5Z,9alpha,12Z,14E)-9-hydroxyprosta-5,10,12,14-tetraen-1-oic acid
Synonyms:	15-deoxy-delta-12,14-PGD2; 15-deoxy-delta-12,14-prostaglandin D2; 15d-PGD2; 9S-hydroxy-11-oxo-5Z,12E,14E-prostatrienoic acid [PubChem Synonyms]
Exact Mass:	318.2195 (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:	C20H30O3
InChIKey:	WPAYHTRLEHKDHP-UBEAGDKLSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CCCCC/C=C/C=C /C=C[C@@H]([C@@H]1C/C=CCCCC(=O)O)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	56927912
CHEBI ID:	63999

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	11
van der Waals Molecular volume:	355.37 Å3 molecule-1
Toplogical Polar Sufrace Area:	57.53 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	5.08
Molar Refractivity:	95.76
Fraction sp3 Carbons:	0.55
sp3 Carbons:	11

Human Pathway links:

REACTOME pathways containing this metabolite

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