Structure Database (LMSD)
Common Name
ent-13-epi-13-A4-NeuroP
Systematic Name
(S,4Z,7Z,10Z,14E)-15-((1S,2S)-2-ethyl-5-oxocyclopent-3-en-1-yl)-13-hydroxypentadeca-4,7,10,14-tetraenoic acid
Synonyms
- (13S)-13-A4-NeuroP[16S,20S]
LM ID
LMFA04010434
Formula
Exact Mass
Calculate m/z
358.21441
Sum Composition
Status
Active (generated by computational methods)
3D model of ent-13-epi-13-A4-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)
UVLNGPRKWCOOFQ-FJRQMUAUSA-N
InChi (Click to copy)
InChI=1S/C22H30O4/c1-2-18-14-17-21(24)20(18)16-15-19(23)12-10-8-6-4-3-5-7-9-11-13-22(25)26/h3-4,7-10,14-20,23H,2,5-6,11-13H2,1H3,(H,25,26)/b4-3-,9-7-,10-8-,16-15+/t18-,19-,20-/m0/s1
SMILES (Click to copy)
C(CC/C=C\C/C=C\C/C=C\C[C@H](O)/C=C/[C@@H]1C(=O)C=C[C@@H]1CC)(=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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