Structure Database (LMSD)

Common Name
Falcarindiol
Systematic Name
(3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
Synonyms
  • (3R,8S)-Falcarindiol
  • (3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
  • (3S,8S)-Falcarindiol
  • AC1NQY3Z
LM ID
LMFA05000658
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
Daucus carota (#4039)
Magnoliopsida (#3398)
Bioactive C₁₇-Polyacetylenes in Carrots (Daucus carota L.): Current Knowledge and Future Perspectives.,
J Agric Food Chem, 2015
Pubmed ID: 26451696

String Representations

InChiKey (Click to copy)
QWCNQXNAFCBLLV-YWALDVPYSA-N
InChi (Click to copy)
InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17+/m1/s1
SMILES (Click to copy)
O[C@H](C#CC#C[C@@H](C=C)O)/C=C\CCCCCCC

Other Databases

KEGG ID
C08449
PubChem CID
5281148
Cayman ID
30919

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

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Created at
-
Updated at
4th Apr 2022