Structure Database (LMSD)

Common Name
ent-14-epi-14-F4t-NeuroP
Systematic Name
(Z)-6-((1R,2S,3S,5R)-3,5-dihydroxy-2-((S,1E,5Z,8Z)-3-hydroxyundeca-1,5,8-trien-1-yl)cyclopentyl)hex-4-enoic acid
Synonyms
  • (8R,10S,14S)-14-F4-NeuroP[7R,11S]
LM ID
LMFA04010095
Formula
C22H34O5
Exact Mass
Calculate m/z
378.240625
Sum Composition
FA 22:5;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)
SNPJCMSWLFPGRU-CQXZPXPRSA-N
InChi (Click to copy)
InChI=1S/C22H34O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,9-7-,15-14+/t17-,18+,19-,20+,21-/m0/s1
SMILES (Click to copy)
C(CC/C=C\C[C@H]1[C@H](O)C[C@H](O)[C@H]1/C=C/[C@@H](O)C/C=C\C/C=C\CC)(=O)O

Other Databases

CHEBI ID
185130
PubChem CID
131840417

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 407.55
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 4.23
Molar Refractivity 108.73

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Created at
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Updated at
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