Structure Database (LMSD)

Common Name
8-iso-PGF3alpha
Systematic Name
9S,11R,15S-trihydroxy-5Z,13E,17Z-prostatrienoic acid-cyclo[8S,12R]
Synonyms
LM ID
LMFA03110007
Formula
C20H32O5
Exact Mass
Calculate m/z
352.224975
Sum Composition
FA 20:4;O3
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)
SAKGBZWJAIABSY-PJCXKLBTSA-N
InChi (Click to copy)
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)C/C=C\CC)[C@H](O)C[C@H](O)[C@H]1C/C=C\CCCC(=O)O

Other Databases

HMDB ID
HMDB0002132
CHEBI ID
157746
LIPIDBANK ID
XPR1797
PubChem CID
5283217
Cayman ID
16992

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 375.59
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.68
Molar Refractivity 99.59

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Created at
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Updated at
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