Structure Database (LMSD)
Common Name
PGDM
Systematic Name
9α,11β-dihydroxy-15-oxo-13,14-dihydro-2,3,18,19-tetranor-prostan-1,20-dioic acid
Synonyms
- Prostaglandin D Metabolite
LM ID
LMFA03010244
Formula
Exact Mass
Calculate m/z
328.152205
Sum Composition
Status
Curated
3D model of PGDM
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)
XSGSZQDCVYMZGQ-YQQXMBKZSA-N
InChi (Click to copy)
InChI=1S/C16H24O7/c17-10(6-8-16(22)23)5-7-12-11(13(18)9-14(12)19)3-1-2-4-15(20)21/h1-2,11-14,18-19H,3-9H2,(H,20,21)(H,22,23)/b2-1-/t11-,12-,13+,14+/m1/s1
SMILES (Click to copy)
[C@H]1(CCC(=O)CCC(O)=O)[C@@H](O)C[C@H](O)[C@@H]1C/C=C\CC(O)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
1
Aromatic Rings
Rotatable Bonds
10
Van der Waals Molecular Volume
323.97
Topological Polar Surface Area
132.13
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
7
logP
1.55
Molar Refractivity
81.76
Admin
Created at
19th Nov 2024
Updated at
19th Nov 2024