Structure Database (LMSD)

Common Name
PGB1
Systematic Name
9-oxo-15S-hydroxy-8(12),13E-prostadienoic acid
Synonyms
  • Prostaglandin B1, PGE1-278
LM ID
LMFA03010131
Formula
C20H32O4
Exact Mass
Calculate m/z
336.23006
Sum Composition
FA 20:4;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Prostaglandins [FA0301]
Fatty Acids and Conjugates [FA01]
Carbocyclic fatty acids [FA0114]
Oxo fatty acids [FA0106]
Hydroxy fatty acids [FA0105]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Absolute configuration of the prostaglandins.,
Nature, 1966
Pubmed ID: 4290612

String Representations

InChiKey (Click to copy)
YBHMPNRDOVPQIN-VSOYFRJCSA-N
InChi (Click to copy)
InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1
SMILES (Click to copy)
C1(/C=C/[C@@H](O)CCCCC)CCC(=O)C=1CCCCCCC(=O)O

Other Databases

KEGG ID
C00959
HMDB ID
HMDB0002982
CHEBI ID
27624
LIPIDBANK ID
XPR1100
PubChem CID
5280388
Cayman ID
11110

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 366.80
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.85
Molar Refractivity 96.41

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Created at
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Updated at
2nd Aug 2024