Structure Database (LMSD)
Common Name
ent-PGD2
Systematic Name
9R,15R-dihydroxy-11-oxo-5Z,13E-prostadienoic acid-cyclo[8S,12S]
Synonyms
LM ID
LMFA03110107
Formula
Exact Mass
Calculate m/z
352.224975
Sum Composition
Status
Active
3D model of ent-PGD2
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
String Representations
InChiKey (Click to copy)
BHMBVRSPMRCCGG-SLQLHLDPSA-N
InChi (Click to copy)
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m1/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)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
1
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
375.59
Topological Polar Surface Area
94.83
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
3.82
Molar Refractivity
98.17
Admin
Created at
-
Updated at
22nd Mar 2022