Structure Database (LMSD)

Common Name
1-Heptadecene-4,6-diyne-3,9-diol
Systematic Name
heptadec-1-en-4,6-diyne-3,9-diol
Synonyms
LM ID
LMFA05000599
Formula
C17H26O2
Exact Mass
Calculate m/z
262.19328
Sum Composition
FOH 17:5;O
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)
WNSUMUNACHNURC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H26O2/c1-3-5-6-7-8-10-14-17(19)15-12-9-11-13-16(18)4-2/h4,16-19H,2-3,5-8,10,14-15H2,1H3
SMILES (Click to copy)
CCCCCCCCC(O)CC#CC#CC(O)C=C

Other Databases

HMDB ID
HMDB0038782
CHEBI ID
169178
PubChem CID
5318011

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 307.04
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 3.61
Molar Refractivity 81.40

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Created at
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Updated at
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