Structure Database (LMSD)
Common Name
7-epi-4-D4c-NeuroP
Systematic Name
(S,E)-4-hydroxy-6-((1S,2S,5S)-5-hydroxy-3-oxo-2-((2Z,5Z,8Z)-undeca-2,5,8-trien-1-yl)cyclopentyl)hex-5-enoic acid
Synonyms
LM ID
LMFA04010153
Formula
Exact Mass
Calculate m/z
376.224975
Sum Composition
Status
Active (generated by computational methods)
3D model of 7-epi-4-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)
IDXBOXWUWDDSSX-GYALWBLBSA-N
InChi (Click to copy)
InChI=1S/C22H32O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-19,21,23,25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17-,18+,19+,21+/m1/s1
SMILES (Click to copy)
C(CC[C@H](O)/C=C/[C@@H]1[C@@H](O)CC(=O)[C@H]1C/C=C\C/C=C\C/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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