Structure Database (LMSD)

Common Name
9-B1-PhytoP
Systematic Name
(S,E)-11-(2-ethyl-5-oxocyclopent-1-en-1-yl)-9-hydroxyundec-10-enoic acid
Synonyms
  • (9S)-9-B1-PhytoP
LM ID
LMFA02030025
Formula
C18H28O4
Exact Mass
Calculate m/z
308.19876
Sum Composition
FA 18:4;O2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Phytoprostanes [FA0203]

String Representations

InChiKey (Click to copy)
FBBJRRDLBWJGIR-RUMSDORHSA-N
InChi (Click to copy)
InChI=1S/C18H28O4/c1-2-14-10-13-17(20)16(14)12-11-15(19)8-6-4-3-5-7-9-18(21)22/h11-12,15,19H,2-10,13H2,1H3,(H,21,22)/b12-11+/t15-/m0/s1
SMILES (Click to copy)
C(CCCCCCC[C@H](O)/C=C/C1C(=O)CCC=1CC)(=O)O

Other Databases

CHEBI ID
173192
PubChem CID
131839828

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 332.2
Topological Polar Surface Area 74.6
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.07
Molar Refractivity 87.17

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Updated at
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