Structure Database (LMSD)

HO O OH OH HO
Common Name
16,16-dimethyl-PGF2beta
Systematic Name
9R,11R,15R-trihydroxy-16,16-dimethyl-5Z,13E-prostadienoic acid
Synonyms
  • 16,16-dimethyl-Prostaglandin F2beta
LM ID
LMFA03010083
Formula
C22H38O5
Exact Mass
Calculate m/z
382.271925
Sum Composition
FA 22:3;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)
YMRWVEHSLXJOCD-OPVFONCOSA-N
InChi (Click to copy)
InChI=1S/C22H38O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-20,23-25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)/b8-6-,13-12+/t16-,17-,18-,19-,20-/m1/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)C(C)(C)CCCC)[C@H](O)C[C@@H](O)[C@@H]1C/C=C\CCCC(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Prostanoids preventing induced bronchospasm

Other Databases

CHEBI ID
165307
LIPIDBANK ID
XPR1765
PubChem CID
5283082
Cayman ID
16470

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 412.83
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 4.54
Molar Refractivity 108.84

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Created at
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Updated at
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