Structure Database (LMSD)

OH O O OH
Common Name
16-B1-PhytoP
Systematic Name
8-(2-(3S-hydroxypent-1E-en-1-yl)-5-oxocyclopent-1-en-1-yl)octanoic acid
Synonyms
  • (16S)-16-B1-PhytoP
LM ID
LMFA02030004
Formula
C18H28O4
Exact Mass
Calculate m/z
308.19876
Sum Composition
FA 18:4;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
WJSAFQZKYVRPGM-PABFRNLHSA-N
InChi (Click to copy)
InChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1
SMILES (Click to copy)
C(CCCCCCCC1C(=O)CCC=1/C=C/[C@@H](O)CC)(=O)O

References

Other Databases

CHEBI ID
185510
PubChem CID
50906754

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 332.20
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.07
Molar Refractivity 87.17

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Created at
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Updated at
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