Structure Database (LMSD)

O OH HO OH O
Common Name
1a,1b-dihomo-PGE1
Systematic Name
9-oxo-11R,15S-dihydroxy-1a,1b-dihomo-13E-prostaenoic acid
Synonyms
  • 1a,1b-dihomo-Prostaglandin E1
LM ID
LMFA03010108
Formula
C22H38O5
Exact Mass
Calculate m/z
382.271925
Sum Composition
FA 22:3;O3
Status
Active
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Main

Classification

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

String Representations

InChiKey (Click to copy)
YMDDELUTDBQEMT-QZCLESEGSA-N
InChi (Click to copy)
InChI=1S/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h14-15,17-19,21,23,25H,2-13,16H2,1H3,(H,26,27)/b15-14+/t17-,18+,19+,21+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1CCCCCCCCC(=O)O

References

Other Databases

CHEBI ID
184175
LIPIDBANK ID
XPR1778
PubChem CID
5283099
Cayman ID
13050

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 412.83
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.83
Molar Refractivity 107.50

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Created at
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Updated at
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