Structure Database (LMSD)

Common Name
8-iso-15-keto-PGE2
Systematic Name
9,15-dioxo-11R-hydroxy-5Z,13E-prostadienoic acid-cyclo[8S,12R]
Synonyms
LM ID
LMFA03110009
Formula
C20H30O5
Exact Mass
Calculate m/z
350.209325
Sum Composition
FA 20:5;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)
YRTJDWROBKPZNV-RSNVZYGJSA-N
InChi (Click to copy)
InChI=1S/C20H30O5/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/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,19+/m0/s1
SMILES (Click to copy)
C(CCC/C=C\C[C@H]1[C@@H](/C=C/C(=O)CCCCC)[C@H](O)CC1=O)(=O)O

Other Databases

HMDB ID
HMDB02341
CHEBI ID
172574
PubChem CID
16061134
Cayman ID
14390

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 372.95
Topological Polar Surface Area 91.67
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.75
Molar Refractivity 96.66

Admin

Created at
-
Updated at
-