Structure Database (LMSD)

Common Name
Virol C
Systematic Name
(8E,10R)-heptadeca-8-en-4,6-diyne-1,10-diol
Synonyms
LM ID
LMFA05000749
Formula
C17H26O2
Exact Mass
Calculate m/z
262.19328
Sum Composition
FOH 17:5;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cicuta virosa (#48109)
Magnoliopsida (#3398)
Absolute stereochemistry of cicutoxin and related toxic polyacetylenic alcohols from Cicuta virosa,
Tetrahedron, 1999

String Representations

InChiKey (Click to copy)
XOENZUAFVYYLIG-VMEIHUARSA-N
InChi (Click to copy)
InChI=1S/C17H26O2/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18/h12,15,17-19H,2-4,8,10-11,13-14,16H2,1H3/b15-12+/t17-/m0/s1
SMILES (Click to copy)
C(CCC#CC#C/C=C/[C@@H](O)CCCCCCC)O

Other Databases

PubChem CID
11108150

Calculated Physicochemical Properties

Heavy Atoms 19
Rings
Aromatic Rings
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

Admin

Created at
12th Nov 2021
Updated at
12th Nov 2021