Structure Database (LMSD)

HO HO OH O OH
Common Name
9-epi-9-F1t-PhytoP
Systematic Name
11-((1S,2R,3R,5S)-2-ethyl-3,5-dihydroxycyclopentyl)-9R-hydroxyundec-10E-enoic acid
Synonyms
  • (9R,13S,15R)-9-F1-PhytoP[12S,16R]
LM ID
LMFA02030011
Formula
C18H32O5
Exact Mass
Calculate m/z
328.224975
Sum Composition
FA 18:2;O3
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)
GKBLNJXQDMHILB-DDGADJJWSA-N
InChi (Click to copy)
InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m1/s1
SMILES (Click to copy)
C(CCCCCCC[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC)(=O)O

References

Other Databases

CHEBI ID
183616
PubChem CID
122367191

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 346.27
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.35
Molar Refractivity 90.54

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Created at
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Updated at
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