Structure Database (LMSD)

Common Name
17-E4t-NeuroP
Systematic Name
(4Z,7Z)-9-((1S,2R,3R)-3-hydroxy-2-((S,1E,5Z)-3-hydroxyocta-1,5-dien-1-yl)-5-oxocyclopentyl)nona-4,7-dienoic acid
Synonyms
LM ID
LMFA04010378
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

Classification

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

String Representations

InChiKey (Click to copy)
ULILMUUUHYDFOW-MLHKLRQESA-N
InChi (Click to copy)
InChI=1S/C22H32O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-19,21,23,25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18-,19+,21+/m0/s1
SMILES (Click to copy)
C(CC/C=C\C/C=C\C[C@@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)C/C=C\CC)(=O)O

Other Databases

HMDB ID
HMDB0012601
PubChem CID
131840698

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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