Structure Database (LMSD)

O HO OH O OH
Common Name
4-D4t-NeuroP
Systematic Name
(S,E)-4-hydroxy-6-((1S,2R,5S)-5-hydroxy-3-oxo-2-((2Z,5Z,8Z)-undeca-2,5,8-trien-1-yl)cyclopentyl)hex-5-enoic acid
Synonyms
LM ID
LMFA04010154
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)
IDXBOXWUWDDSSX-JNQRMAMISA-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

References

Other Databases

HMDB ID
HMDB0012777
PubChem CID
131840474

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

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Created at
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Updated at
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