Structure Database (LMSD)

Common Name
8-iso-LGD2
Systematic Name
(11S,15R)-12,13-seco-12,14-dioxo-8S-hydroxy-5Z,9E-prostadienoic acid
Synonyms
  • (5Z,8S,9E,11S,12R)-12-acetyl-11-formyl-8-hydroxyheptadeca-5,9-dienoic acid
LM ID
LMFA03100032
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
352.224975
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
DCTVMVBKWMOBEQ-JDYUQSAGSA-N
InChi (Click to copy)
InChI=1S/C20H32O5/c1-3-4-7-11-19(16(2)22)17(15-21)13-14-18(23)10-8-5-6-9-12-20(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](O)/C=C/[C@H](C=O)[C@@H](CCCCC)C(=O)C)(=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
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

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Created at
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Updated at
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