Structure Database (LMSD)

Common Name
16-L1-PhytoP
Systematic Name
8-((1R,2S)-2-((S,E)-3-hydroxypent-1-en-1-yl)-3-oxocyclopentyl)octanoic acid
Synonyms
  • (16S)-16-L1-PhytoP[9R,13S]
LM ID
LMFA02030027
Formula
C18H30O4
Exact Mass
Calculate m/z
310.21441
Sum Composition
FA 18:3;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)
PKRZLEANFJWLEJ-PHMYGAEPSA-N
InChi (Click to copy)
InChI=1S/C18H30O4/c1-2-15(19)11-12-16-14(10-13-17(16)20)8-6-4-3-5-7-9-18(21)22/h11-12,14-16,19H,2-10,13H2,1H3,(H,21,22)/b12-11+/t14-,15+,16-/m1/s1
SMILES (Click to copy)
C(CCCCCCC[C@@H]1CCC(=O)[C@@H]1/C=C/[C@@H](O)CC)(=O)O

Other Databases

CHEBI ID
186711
PubChem CID
131839830

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 334.84
Topological Polar Surface Area 74.6
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.01
Molar Refractivity 87.13

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Created at
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Updated at
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