In-Silico Structure Database (LMISSD)

Common Name
14-F4-NeuroP
Systematic Name
(Z)-6-(3,5-dihydroxy-2-((1E,5Z,8Z)-3-hydroxyundeca-1,5,8-trien-1-yl)cyclopentyl)hex-4-enoic acid
LM ID
LMFA04010004
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
378.240625
Formula
C22H34O5
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MDLMOL SDF CSV TSV PNG
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Main

Classification

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

String Representations

InChiKey (Click to copy)
SNPJCMSWLFPGRU-YOQRWUOZSA-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+
SMILES (Click to copy)
CC/C=CC/C=CCC(O)/C=C/C1C(C/C=CCCC(O)=O)C(O)CC1O

References

Other Databases

PubChem CID
101946673

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