Structure Database (LMSD)
Common Name
isoLGD2
Systematic Name
9,10-seco-9,11-dioxo-15-hydroxy-5Z,13E-prostadienoic acid
Synonyms
- iso-Levuglandin D2
LM ID
LMFA03100003
Formula
Exact Mass
Calculate m/z
352.224975
Sum Composition
Status
Active
3D model of isoLGD2
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
MLLWPVVMXGUOHD-FCBYNYORSA-N
InChi (Click to copy)
InChI=1S/C20H32O5/c1-3-4-7-11-18(23)13-14-19(16(2)22)17(15-21)10-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+
SMILES (Click to copy)
C(C(=O)C)(C(C/C=C\CCCC(=O)O)C=O)/C=C/C(O)CCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
385.31
Topological Polar Surface Area
91.67
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
3.99
Molar Refractivity
98.77
Admin
Created at
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Updated at
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