Structure Database (LMSD)

Common Name
17-F4-NeuroP
Systematic Name
(4Z,7Z)-9-(3,5-dihydroxy-2-((1E,5Z)-3-hydroxyocta-1,5-dien-1-yl)cyclopentyl)nona-4,7-dienoic acid
Synonyms
LM ID
LMFA04010002
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)
DSZPTRJZWQQVFK-HOGCIABESA-N
InChi (Click to copy)
InChI=1S/C22H34O5/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/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+
SMILES (Click to copy)
C(CC/C=C\C/C=C\CC1C(O)CC(O)C1/C=C/C(O)C/C=C\CC)(=O)O

Other Databases

CHEBI ID
197143
PubChem CID
101946675

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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