Structure Database (LMSD)

Common Name
ent-9-E1t-PhytoP
Systematic Name
(R,E)-11-((1R,2S,3S)-2-ethyl-3-hydroxy-5-oxocyclopentyl)-9-hydroxyundec-10-enoic acid
Synonyms
  • (9R,15S)-9-E1-PhytoP[12R,16S]
LM ID
LMFA02030047
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

Classification

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

String Representations

InChiKey (Click to copy)
HPKXZPJOBRJOHF-SPJBOHPHSA-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+/m1/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

Other Databases

PubChem CID
131839849

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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