Structure Database (LMSD)

HO HO O OH O
Common Name
15-methyl-15S-PGE1
Systematic Name
9-oxo-11R,15S-dihydroxy-15-methyl-13E-prostaenoic acid
Synonyms
  • 15-methyl-15S-Prostaglandin E1
LM ID
LMFA03010056
Formula
C21H36O5
Exact Mass
Calculate m/z
368.256275
Sum Composition
FA 21:3;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
OMNFCPCBKCERJP-XBZFKEOQSA-N
InChi (Click to copy)
InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h12,14,16-17,19,23,26H,3-11,13,15H2,1-2H3,(H,24,25)/b14-12+/t16-,17-,19-,21+/m1/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@](C)(O)CCCCC)[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O

References

Other Databases

CHEBI ID
182984
LIPIDBANK ID
XPR1738
PubChem CID
5283057
Cayman ID
13730

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 395.53
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.44
Molar Refractivity 102.88

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Created at
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Updated at
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