Structure Database (LMSD)

Common Name
8,5-diepi-5-E2c-IsoP
Systematic Name
(R,E)-5-hydroxy-7-((1S,2S,3R)-3-hydroxy-2-((Z)-oct-2-en-1-yl)-5-oxocyclopentyl)hept-6-enoic acid
Synonyms
  • (5R,11R)-5-E2-IsoP[8S,12S]
LM ID
LMFA03110175
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

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Isoprostanes [FA0311]

String Representations

InChiKey (Click to copy)
CGZQBRAFJZQQFI-RCCKLYHBSA-N
InChi (Click to copy)
InChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-18,21-22H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16+,17+,18-/m1/s1
SMILES (Click to copy)
C(CCC[C@@H](O)/C=C/[C@@H]1C(=O)C[C@@H](O)[C@H]1C/C=C\CCCCC)(=O)O

Other Databases

PubChem CID
131839972

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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