Structure Database (LMSD)

HO N OH HO
Common Name
PGE2alpha dimethyl amine
Systematic Name
1-dimethylamino-9S,11R,15S-trihydroxy-5Z,13E-prostadiene
Synonyms
  • Prostaglandin E2alpha dimethyl amine
LM ID
LMFA03010114
Formula
C22H41NO3
Exact Mass
Calculate m/z
367.308644
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)
VNLQPSLXSAMMMJ-PIOKUXGXSA-N
InChi (Click to copy)
InChI=1S/C22H41NO3/c1-4-5-9-12-18(24)14-15-20-19(21(25)17-22(20)26)13-10-7-6-8-11-16-23(2)3/h7,10,14-15,18-22,24-26H,4-6,8-9,11-13,16-17H2,1-3H3/b10-7-,15-14+/t18-,19+,20+,21-,22+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCCN(C)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Amide and i-amino derivatives of F prostaglandins as prostaglandin antagonists.,
Nature, 1978
Pubmed ID: 661964

Other Databases

CHEBI ID
73741
LIPIDBANK ID
XPR1784
PubChem CID
5283101

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 408.89
Topological Polar Surface Area 63.93
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.66
Molar Refractivity 111.09

Admin

Created at
-
Updated at
3rd Jun 2021