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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA02030035
Common Name16-D1t-PhytoP
Systematic Name8-((1S,2R,5S)-5-hydroxy-2-((S,E)-3-hydroxypent-1-en-1-yl)-3-oxocyclopentyl)
octanoic acid
Synonyms(10S,16S)-16-D1-PhytoP[9S,13R]
Exact Mass
326.2093 (neutral)    Calculate m/z:
FormulaC18H30O5
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassPhytoprostanes [FA0203]
AbbrevFA 18:3;O3
PubChem CID131839837
InChIKeyMUKVIZSNYWHGCM-LCKQXSNRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
1S/C18H30O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-/m0/s1
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SMILES
C(CCCCCCC[C@@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CC)(=O)O
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms23Rings1Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
343.63Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP3.27Molar
Refractivity
89.03