Structure Database (LMSD)

HO HO O OH O
Common Name
15-methyl-15R-PGE2
Systematic Name
9-oxo-11R,15R-dihydroxy-15-methyl-5Z,13E-prostadienoic acid
Synonyms
  • 15-methyl-15R-Prostaglandin E2
LM ID
LMFA03010063
Formula
C21H34O5
Exact Mass
Calculate m/z
366.240625
Sum Composition
FA 21:4;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)
XSGQFHNPNWBVPT-VFXMVCAWSA-N
InChi (Click to copy)
InChI=1S/C21H34O5/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/h5,7,12,14,16-17,19,23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/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]1C/C=C\CCCC(=O)O

References

Other Databases

CHEBI ID
184592
LIPIDBANK ID
XPR1745
PubChem CID
5283064
Cayman ID
14725

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 392.89
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.21
Molar Refractivity 102.78

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Created at
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Updated at
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