Structure Database (LMSD)

Common Name
Virol B
Systematic Name
(9Z,8S)-heptadeca-9-en-4,6-diyne-1,8-diol
Synonyms
LM ID
LMFA05000750
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cicuta virosa (#48109)
Magnoliopsida (#3398)
Exploring the Structural Basis of Neurotoxicity in C17-Polyacetylenes Isolated from Water Hemlock,
J Med Chem, 2000

String Representations

InChiKey (Click to copy)
OZXJUTMPBYVTKB-IFCKCIONSA-N
InChi (Click to copy)
InChI=1S/C17H26O2/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18/h11,14,17-19H,2-6,8,10,13,16H2,1H3/b14-11-/t17-/m0/s1
SMILES (Click to copy)
C(CCC#CC#C[C@@H](O)/C=C\CCCCCCC)O

Other Databases

CHEBI ID
138869
PubChem CID
10753985

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