Structure Database (LMSD)

Common Name
16-J1-PhytoP
Systematic Name
8-((1R,5R)-5-((S,E)-3-hydroxypent-1-en-1-yl)-4-oxocyclopent-2-en-1-yl)octanoic acid
Synonyms
  • (16S)-16-J1-PhytoP[9S,13R]
LM ID
LMFA02030067
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)
FWGSZKXOWWJSMJ-PHMYGAEPSA-N
InChi (Click to copy)
InChI=1S/C18H28O4/c1-2-15(19)11-12-16-14(10-13-17(16)20)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/b12-11+/t14-,15+,16-/m1/s1
SMILES (Click to copy)
C(CCCCCCC[C@@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)CC)(=O)O

Other Databases

CHEBI ID
186787
PubChem CID
131839865

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 3.79
Molar Refractivity 87.03

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Created at
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Updated at
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