Structure Database (LMSD)

Common Name
Dihydrooenanthotoxin
Systematic Name
(8E,10E,14R)-heptadeca-8,10-dien-4,6-diyne-1,14-diol
Synonyms
LM ID
LMFA05000729
Formula
C17H24O2
Exact Mass
Calculate m/z
260.17763
Sum Composition
FOH 17:6;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)
SZYKBBPFQKNSPD-NNRSTCLESA-N
InChi (Click to copy)
InChI=1S/C17H24O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,17-19H,2,11-16H2,1H3/b6-4+,10-8+/t17-/m1/s1
SMILES (Click to copy)
C(CCC#CC#C/C=C/C=C/CC[C@H](O)CCC)O

Other Databases

PubChem CID
44138864

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 0
Aromatic Rings 0
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
5th Jun 2020
Updated at
5th Jun 2020