Structure Database (LMSD)
Common Name
ent-13-epi-20-E4c-NeuroP
Systematic Name
(4Z,7Z,10Z)-12-((1R,2R,3S)-3-hydroxy-2-((R,E)-3-hydroxypent-1-en-1-yl)-5-oxocyclopentyl)dodeca-4,7,10-trienoic acid
Synonyms
LM ID
LMFA04010380
Formula
Exact Mass
Calculate m/z
376.224975
Sum Composition
Status
Active (generated by computational methods)
3D model of ent-13-epi-20-E4c-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)
BIHPRUQXOKWQGU-WPRVMJQQSA-N
InChi (Click to copy)
InChI=1S/C22H32O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-19,21,23,25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18-,19-,21+/m1/s1
SMILES (Click to copy)
C(CC/C=C\C/C=C\C/C=C\C[C@H]1C(=O)C[C@H](O)[C@@H]1/C=C/[C@H](O)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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