Structure Database (LMSD)

Common Name
13-epi-10-D4t-NeuroP
Systematic Name
(S,4Z,7Z,11E)-10-hydroxy-12-((1R,2R,5S)-5-hydroxy-3-oxo-2-((Z)-pent-2-en-1-yl)cyclopentyl)dodeca-4,7,11-trienoic acid
Synonyms
LM ID
LMFA04010184
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)
HKRPDTDZWZZKNW-RNSKRYBQSA-N
InChi (Click to copy)
InChI=1S/C22H32O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(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](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CC)(=O)O

Other Databases

PubChem CID
131840504

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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