Structure Database (LMSD)

HO OH OH O O N H OH
Common Name
PGD2-dihydroxypropanylamine
Systematic Name
N-(1,3-dihydroxypropan-2-yl)-9S,15S-dihydroxy-11-oxo-5Z,13E-prostadienoyl amine
Synonyms
  • Prostaglandin D2-dihydroxypropanylamine
LM ID
LMFA03010191
Formula
C23H39NO6
Exact Mass
Calculate m/z
425.277739
Status
Active
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Classification

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

String Representations

InChiKey (Click to copy)
YRUGYYZQISUWGN-AVMYJHFGSA-N
InChi (Click to copy)
InChI=1S/C23H39NO6/c1-2-3-6-9-18(27)12-13-20-19(21(28)14-22(20)29)10-7-4-5-8-11-23(30)24-17(15-25)16-26/h4,7,12-13,17-21,25-28H,2-3,5-6,8-11,14-16H2,1H3,(H,24,30)/b7-4-,13-12+/t18-,19+,20+,21-/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NC(CO)CO

References

Other Databases

CHEBI ID
186665
PubChem CID
24778493
Cayman ID
10192

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 447.28
Topological Polar Surface Area 127.09
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 3.06
Molar Refractivity 118.13

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Created at
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Updated at
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