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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA02030005
Common Name9-L1-PhytoP
Systematic Name11-(2-ethyl-3-oxocyclopent-1-en-1-yl)-9S-hydroxyundec-10E-enoic acid
Synonyms(9S)-9-L1-PhytoP
Exact Mass
308.1988 (neutral)    Calculate m/z:
FormulaC18H28O4
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassPhytoprostanes [FA0203]
AbbrevFA 18:4;O2
PubChem CID50906755
InChIKeyKXMANOZDITZERP-PABFRNLHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H28O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1
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SMILES
C(CCCCCCC[C@H](O)/C=C/C1CCC(=O)C=1CC)(=O)O
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings1Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
332.20Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.07Molar
Refractivity
87.17