Structure Database (LMSD)
Common Name
10,13-diepi-10-D4c-NeuroP
Systematic Name
(R,4Z,7Z,11E)-10-hydroxy-12-((1S,2S,5S)-5-hydroxy-3-oxo-2-((Z)-pent-2-en-1-yl)cyclopentyl)dodeca-4,7,11-trienoic acid
Synonyms
LM ID
LMFA04010177
Formula
Exact Mass
Calculate m/z
376.224975
Sum Composition
Status
Active (generated by computational methods)
3D model of 10,13-diepi-10-D4c-NeuroP
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)
HKRPDTDZWZZKNW-UHJCBDAISA-N
InChi (Click to copy)
InChI=1S/C22H32O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-19,21,23,25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18+,19+,21+/m1/s1
SMILES (Click to copy)
C(CC/C=C\C/C=C\C[C@@H](O)/C=C/[C@@H]1[C@@H](O)CC(=O)[C@H]1C/C=C\CC)(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
1
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
404.91
Topological Polar Surface Area
94.83
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
4.16
Molar Refractivity
107.21
Admin
Created at
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Updated at
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