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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA02030012
Common Name9-F1t-PhytoP
Systematic Name11-((1S,2R,3R,5S)-2-ethyl-3,5-dihydroxycyclopentyl)-9S-hydroxyundec-10E-enoic
acid
Synonyms(9S,13S,15R)-9-F1-PhytoP[12S,16R]
Exact Mass
328.2250 (neutral)    Calculate m/z:
FormulaC18H32O5
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassPhytoprostanes [FA0203]
AbbrevFA 18:2;O3
PubChem CID122367190
InChIKeyGKBLNJXQDMHILB-KYFQLVDCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+,17-/m0/s1
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SMILES
C(CCCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings1Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
346.27Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP3.35Molar
Refractivity
90.54