Structure Database (LMSD)

Common Name
PGB3
Systematic Name
9-oxo-15S-hydroxy-5Z,8(12),13E,17Z-prostatetraenoic acid
Synonyms
  • Prostaglandin B3
LM ID
LMFA03010141
Formula
C20H28O4
Exact Mass
Calculate m/z
332.19876
Sum Composition
FA 20:6;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Prostaglandins [FA0301]

String Representations

InChiKey (Click to copy)
DQRGQQAJYRBDRP-UNBCGXALSA-N
InChi (Click to copy)
InChI=1S/C20H28O4/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/h3-4,6-7,12,14,17,21H,2,5,8-11,13,15H2,1H3,(H,23,24)/b6-3-,7-4-,14-12+/t17-/m0/s1
SMILES (Click to copy)
C1(/C=C/[C@@H](O)C/C=C\CC)CCC(=O)C=1C/C=C\CCCC(=O)O

Other Databases

CHEBI ID
134511
LIPIDBANK ID
XPR1703
PubChem CID
5283113
Cayman ID
11990

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 361.52
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.41
Molar Refractivity 96.22

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Updated at
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