Structure Database (LMSD)
Common Name
ent-11-epi-11-J4-NeuroP
Systematic Name
3-((1R,5R)-5-((S,1E,5Z,8E,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl)-4-oxocyclopent-2-en-1-yl)propanoic acid
Synonyms
- (11S)-11-J4-NeuroP[4S,8S]
LM ID
LMFA04010490
Formula
Exact Mass
Calculate m/z
358.21441
Sum Composition
Status
Active (generated by computational methods)
3D model of ent-11-epi-11-J4-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)
AEZQJXCVFMJSEE-OZZNOKMCSA-N
InChi (Click to copy)
InChI=1S/C22H30O4/c1-2-3-4-5-6-7-8-9-10-11-19(23)14-15-20-18(12-16-21(20)24)13-17-22(25)26/h3-4,6-7,9-10,12,14-16,18-20,23H,2,5,8,11,13,17H2,1H3,(H,25,26)/b4-3-,7-6+,10-9-,15-14+/t18-,19-,20+/m0/s1
SMILES (Click to copy)
C(CC[C@@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)C/C=C\C/C=C/C/C=C\CC)(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
1
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
393.48
Topological Polar Surface Area
74.6
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
4.67
Molar Refractivity
105.22
Admin
Created at
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Updated at
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