Structure Database (LMSD)

HO O OH O OH
Common Name
9-E1t-PhytoP
Systematic Name
(S,E)-11-((1S,2R,3R)-2-ethyl-3-hydroxy-5-oxocyclopentyl)-9-hydroxyundec-10-enoic acid
Synonyms
  • (9S,15R)-9-E1-PhytoP[12S,16R]
LM ID
LMFA02030043
Formula
C18H30O5
Exact Mass
Calculate m/z
326.209325
Sum Composition
FA 18:3;O3
Status
Active (generated by computational methods)
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)
HPKXZPJOBRJOHF-DSFAMBPESA-N
InChi (Click to copy)
InChI=1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+/m0/s1
SMILES (Click to copy)
C(CCCCCCC[C@H](O)/C=C/[C@@H]1C(=O)C[C@@H](O)[C@@H]1CC)(=O)O

References

Other Databases

PubChem CID
131839845

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 343.63
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.27
Molar Refractivity 89.03

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Created at
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Updated at
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