Structure Database (LMSD)

Common Name
Virol A
Systematic Name
(8E,10E,14R)-heptadeca-8,10-dien-4,6-diyne-1,12-diol
Synonyms
LM ID
LMFA05000748
Formula
C17H24O2
Exact Mass
Calculate m/z
260.17763
Sum Composition
FOH 17:6;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)
UYZBGAFJAALREV-WHLLTAFYSA-N
InChi (Click to copy)
InChI=1S/C17H24O2/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18/h7,9,12,15,17-19H,2-3,10-11,13-14,16H2,1H3/b9-7+,15-12+/t17-/m0/s1
SMILES (Click to copy)
C(CCC#CC#C/C=C/C=C/[C@@H](O)CCCCC)O

Other Databases

CHEBI ID
197119
PubChem CID
11108083

Calculated Physicochemical Properties

Heavy Atoms 19
Rings
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 304.40
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 3.39
Molar Refractivity 81.30

Admin

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