Structure Database (LMSD)

Common Name
Panaquinquecol 1
Systematic Name
10-methoxyheptadec-1-en-4,6-diyne-3,9-diol
Synonyms
LM ID
LMFA05000686
Formula
C18H28O3
Exact Mass
Calculate m/z
292.203845
Sum Composition
FOH 18:5;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)
QSLYECSTHSYXDL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H28O3/c1-4-6-7-8-12-15-18(21-3)17(20)14-11-9-10-13-16(19)5-2/h5,16-20H,2,4,6-8,12,14-15H2,1,3H3
SMILES (Click to copy)
C=CC(C#CC#CCC(C(OC)CCCCCCC)O)O

Other Databases

HMDB ID
HMDB0038035
CHEBI ID
142269
PubChem CID
5320688

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 333.13
Topological Polar Surface Area 49.69
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.53
Molar Refractivity 88.09

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Created at
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Updated at
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