Structure Database (LMSD)

HO O OH O OH
Common Name
8-E2t-IsoP
Systematic Name
(S,5Z,9E)-8-hydroxy-10-((1S,2R,3R)-3-hydroxy-5-oxo-2-pentylcyclopentyl)deca-5,9-dienoic acid
Synonyms
  • (8S,14R)-8-E2-IsoP[11S,15R]
LM ID
LMFA03110213
Formula
C20H32O5
Exact Mass
Calculate m/z
352.224975
Sum Composition
FA 20:4;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]
Eicosanoids [FA03]
Isoprostanes [FA0311]

String Representations

InChiKey (Click to copy)
QYGFNWKZSLFKCA-BZRWIFSCSA-N
InChi (Click to copy)
InChI=1S/C20H32O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17-,18+/m0/s1
SMILES (Click to copy)
C(CCC/C=C\C[C@H](O)/C=C/[C@@H]1C(=O)C[C@@H](O)[C@@H]1CCCCC)(=O)O

References

Other Databases

PubChem CID
131840010

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 375.59
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.82
Molar Refractivity 98.17

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Created at
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Updated at
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