Structure Database (LMSD)

O OH O OH
Common Name
ent-9-L1-PhytoP
Systematic Name
11-(2-ethyl-3-oxocyclopent-1-en-1-yl)-9S-hydroxyundec-10E-enoic acid
Synonyms
  • (9S)-9-L1-PhytoP
LM ID
LMFA02030003
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)
KXMANOZDITZERP-HBIYDYFMSA-N
InChi (Click to copy)
InChI=1S/C18H28O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)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-/m1/s1
SMILES (Click to copy)
C(CCCCCCC[C@@H](O)/C=C/C1CCC(=O)C=1CC)(=O)O

References

Other Databases

CHEBI ID
184244
PubChem CID
126457307

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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Updated at
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