Structure Database (LMSD)

Common Name
Oenanthotoxin
Systematic Name
(2E,8E,10E,14R)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol
Synonyms
LM ID
LMFA05000728
Formula
C17H22O2
Exact Mass
Calculate m/z
258.16198
Sum Composition
FOH 17:7;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
Oenanthe fistulosa (#254046)
Magnoliopsida (#3398)
Polyacetylenes from sardinian Oenanthe fistulosa: a molecular clue to risus sardonicus.,
J Nat Prod, 2009
Pubmed ID: 19245244

String Representations

InChiKey (Click to copy)
UPXPHJXYZGEBCW-SRFVWEJJSA-N
InChi (Click to copy)
InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,17-19H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11+/t17-/m1/s1
SMILES (Click to copy)
C(/C=C/C#CC#C/C=C/C=C/CC[C@H](O)CCC)O

Other Databases

CHEBI ID
144406
PubChem CID
44138996

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 301.76
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 3.17
Molar Refractivity 81.21

Admin

Created at
5th Jun 2020
Updated at
5th Jun 2020