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cis-(-)-Heptadeca-1,9-dien-4,6-diyn-3-ol

PubChem CID: 5353620

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Compound Synonyms Falcarinol, Panaxynol, 1,9-Heptadecadiene-4,6-diyn-3-ol, (3R,9Z)-, SCHEMBL3969140, UGJAEDFOKNAMQD-ZHACJKMWSA-N, cis-(-)-Heptadeca-1,9-dien-4,6-diyn-3-ol, (9Z)-1,9-Heptadecadiene-4,6-diyn-3-ol, (-)-, Falcarinol (Z)-(-)-1,9-heptadecadiene-4,6-diyne-3-ol
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 18.0
Description Carrotatoxin, also known as falcarinol, (Z)-isomer or panaxynol, is a member of the class of compounds known as long-chain fatty alcohols. Long-chain fatty alcohols are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Carrotatoxin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Carrotatoxin can be found in carrot and wild carrot, which makes carrotatoxin a potential biomarker for the consumption of these food products.
Isotope Atom Count 0.0
Molecular Complexity 363.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (9E)-heptadeca-1,9-dien-4,6-diyn-3-ol
Prediction Hob 0.0
Class Fatty Acyls
Xlogp 5.5
Superclass Lipids and lipid-like molecules
Subclass Fatty alcohols
Molecular Formula C17H24O
Prediction Swissadme 0.0
Inchi Key UGJAEDFOKNAMQD-ZHACJKMWSA-N
Fcsp3 0.5294117647058824
Logs -4.884
Rotatable Bond Count 9.0
Logd 4.354
Synonyms (Z)-(R)-Heptadeca-1,9-diene-4,6-diyn-3-ol, Carotatoxin, Carrotatoxin, (3S,9Z)-1,9-Heptadecadiene-4,6-diyn-3-ol, (Z)-(-)-1,9-Heptadecadiene-4,6-diyne-3-ol, Falcarinol, Falcarinol, (Z)-isomer, Panaxynol
Compound Name cis-(-)-Heptadeca-1,9-dien-4,6-diyn-3-ol
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 244.183
Formal Charge 0.0
Monoisotopic Mass 244.183
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 244.37
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aliphatic acyclic compounds
Esol -4.2858436
Inchi InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10+
Smiles CCCCCCC/C=C/CC#CC#CC(C=C)O
Nring 0.0
Defined Bond Stereocenter Count 1.0
Taxonomy Direct Parent Long-chain fatty alcohols