Structure Database (LMSD)

O HO OH O OH
Common Name
ent-10-epi-7-D4t-NeuroP
Systematic Name
(R,4Z,8E)-7-hydroxy-9-((1S,2S,5R)-5-hydroxy-2-((2Z,5Z)-octa-2,5-dien-1-yl)-3-oxocyclopentyl)nona-4,8-dienoic acid
Synonyms
LM ID
LMFA04010157
Formula
C22H32O5
Exact Mass
Calculate m/z
376.224975
Sum Composition
FA 22:6;O3
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Docosanoids [FA04]
Neuroprostanes [FA0401]

String Representations

InChiKey (Click to copy)
MBWYKQQOOVDDJT-BSUWMUHLSA-N
InChi (Click to copy)
InChI=1S/C22H32O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h3-4,6-9,14-15,17-19,21,23,25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-7-,9-6-,15-14+/t17-,18+,19+,21-/m1/s1
SMILES (Click to copy)
C(CC/C=C\C[C@@H](O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@H]1C/C=C\C/C=C\CC)(=O)O

References

Other Databases

PubChem CID
131840477

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
-
Updated at
-