Structure Database (LMSD)

Common Name
12-D2c-IsoP
Systematic Name
6S,12S-dihydroxy-8-oxo-10E,14Z-prostadienoic acid-cyclo[5R,9S]
Synonyms
  • (6S,12S)-12-D2-IsoP[5R,9S]
LM ID
LMFA03110079
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rattus norvegicus (#10116)
Mammalia (#40674)
Nonenzymatic free radical-catalyzed generation of 15-deoxy-Δ(12,14)-prostaglandin J₂-like compounds (deoxy-J₂-isoprostanes) in vivo.,
J Lipid Res, 2011
Pubmed ID: 20944061

String Representations

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

Other Databases

PubChem CID
52921975

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

Admin

Created at
-
Updated at
-