Structure Database (LMSD)

Common Name
Panaquinquecol 2
Systematic Name
1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol
Synonyms
LM ID
LMFA05000687
Formula
C17H24O3
Exact Mass
Calculate m/z
276.172545
Sum Composition
FOH 17:6;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

String Representations

InChiKey (Click to copy)
UJQVRPFUQYYCTH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H24O3/c1-3-5-6-7-8-13-16-17(20-16)15(19)12-10-9-11-14(18)4-2/h4,14-19H,2-3,5-8,13H2,1H3
SMILES (Click to copy)
C=CC(C#CC#CC(C1OC1CCCCCCC)O)O

Other Databases

HMDB ID
HMDB0038938
CHEBI ID
173153
PubChem CID
14827985

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 1
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 303.47
Topological Polar Surface Area 52.99
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.17
Molar Refractivity 81.85

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Updated at
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