Structure Database (LMSD)
Common Name
ent-15-epi-15-iso-LGE2
Systematic Name
(8R,12S)-10,11-seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoic acid
Synonyms
- (5Z,8R,9S,10E,12S)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoic acid
LM ID
LMFA03100006
Formula
Exact Mass
Calculate m/z
352.224975
Sum Composition
Status
Active (generated by computational methods)
3D model of ent-15-epi-15-iso-LGE2
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
WJWAORNTZNRHBP-JDYUQSAGSA-N
InChi (Click to copy)
InChI=1S/C20H32O5/c1-3-4-7-10-18(23)14-13-17(15-21)19(16(2)22)11-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+/t17-,18+,19+/m1/s1
SMILES (Click to copy)
C(CCC/C=C\C[C@@H](C(=O)C)[C@H](/C=C/[C@@H](O)CCCCC)C=O)(=O)O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Isolevuglandin-protein adducts in oxidized low density lipoprotein and human plasma: a strong connection with cardiovascular disease.,
Trends Cardiovasc Med, 2000
Trends Cardiovasc Med, 2000
Pubmed ID:
11150730
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
385.31
Topological Polar Surface Area
91.67
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
3.99
Molar Refractivity
98.77
Admin
Created at
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Updated at
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