Structure Database (LMSD)

Common Name
Panaquinquecol 7
Systematic Name
8-(3-heptyloxiran-2-yl)-1-hydroxyocta-4,6-diyn-3-one
Synonyms
LM ID
LMFA05000688
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)
XEUPFPHHPCQXFV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H24O3/c1-2-3-4-5-8-11-16-17(20-16)12-9-6-7-10-15(19)13-14-18/h16-18H,2-5,8,11-14H2,1H3
SMILES (Click to copy)
CCCCCCCC1C(CC#CC#CC(CCO)=O)O1

Other Databases

HMDB ID
HMDB0041201
CHEBI ID
169056
PubChem CID
9970687

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 1
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 303.47
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.32
Molar Refractivity 80.43

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Updated at
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