Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA02030001
Common Name16-F1-PhytoP
Systematic Name(E)-8-(3,5-dihydroxy-2-(3-hydroxypent-1-en-1-yl)cyclopentyl)octanoic acid
Synonyms-
Exact Mass
328.2250 (neutral)    Calculate m/z:
FormulaC18H32O5
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassPhytoprostanes [FA0203]
AbbrevFA 18:2;O3
PubChem CID102026575
InChIKeyRQXBHXSBLSHCPO-ZHACJKMWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+
Click to highlight InChI
SMILES
C(CCCCCCCC1C(O)CC(O)C1/C=C/C(O)CC)(=O)O
Click to highlight SMILES
StatusActive (generated by computational methods)
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