Structure Database (LMSD)

Common Name
8-iso-PGA1
Systematic Name
9-oxo-15S-hydroxy-10Z,13E-prostadienoic acid-cyclo[8S,12S]
Synonyms
LM ID
LMFA03110008
Formula
C20H32O4
Exact Mass
Calculate m/z
336.23006
Sum Composition
FA 20:4;O2
Status
Active
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)
BGKHCLZFGPIKKU-DRSVPBQLSA-N
InChi (Click to copy)
InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18-/m0/s1
SMILES (Click to copy)
C(CCCCCC[C@H]1[C@@H](/C=C/[C@@H](O)CCCCC)C=CC1=O)(=O)O

Other Databases

HMDB ID
HMDB0002236
CHEBI ID
190149
PubChem CID
6473771
Cayman ID
10035
PDB ID
8PG

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 366.80
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.57
Molar Refractivity 96.27

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Created at
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Updated at
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