Structure database (LMSD)

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LM IDLMFA03010020
Common Nameδ-12-PGJ2
Systematic Name11-oxo-15S-hydroxy-5Z,9Z,13E-prostatrienoic acid
Synonymsδ-12-Prostaglandin J2
Exact Mass
334.2144 (neutral)    Calculate m/z:
FormulaC20H30O4
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassProstaglandins [FA0301]
LIPIDBANK IDXPR1726
PubChem CID5280885
KEGG IDC05958
HMDB IDHMDB0004238
CHEBI ID28130
CAYMAN ID18550
InChIKeyTUXFWOHFPFBNEJ-GJGHEGAFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(2
3)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/
s1
SMILESC1(=C/C[C@@H](O)CCCCC)\C(=O)C=C[C@@H]\1C/C=C\CCCC(=O)O
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
364.16Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.49Molar
Refractivity
96.24