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Showing Compound Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside (FDB020733)

Record Information
Version1.0
Creation date2010-04-08 22:15:13 UTC
Update date2019-11-26 03:19:22 UTC
Primary IDFDB020733
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside
DescriptionMethyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside.
CAS Number142449-85-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP0.2ALOGPS
logP-0.79ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area145.91 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity98.47 m³·mol⁻¹ChemAxon
Polarizability41.27 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H24O9
IUPAC namemethyl (4E)-3-hydroxy-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodeca-4,11-dien-6,8-diynoate
InChI IdentifierInChI=1S/C19H24O9/c1-3-13(9-7-5-4-6-8-12(21)10-15(22)26-2)27-19-18(25)17(24)16(23)14(11-20)28-19/h3,6,8,12-14,16-21,23-25H,1,10-11H2,2H3/b8-6+
InChI KeyCDSGJPSZVQMWJQ-SOFGYWHQSA-N
Isomeric SMILESCOC(=O)CC(O)\C=C\C#CC#CC(OC1OC(CO)C(O)C(O)C1O)C=C
Average Molecular Weight396.3885
Monoisotopic Molecular Weight396.142032366
Classification
Description Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl glycosides
Direct ParentFatty acyl glycosides of mono- and disaccharides
Alternative Parents
Substituents
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty alcohol
  • Beta-hydroxy acid
  • Fatty acid ester
  • Fatty acid methyl ester
  • Sugar acid
  • Hydroxy acid
  • Monosaccharide
  • Oxane
  • Methyl ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Primary alcohol
  • Hydrocarbon derivative
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMethyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fi0-4639000000-63d0299dd3ca4f45255fSpectrum
Predicted GC-MSMethyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00xr-2032019000-4d63c8345667a1f72d2aSpectrum
Predicted GC-MSMethyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1159000000-7ccb7f4a80418eb377e02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fz9-3395000000-95fd23ceccc2c6841d482017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ul0-4490000000-0a84dfee8b30535ad7e92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ot-1319000000-b63e09a1c1171b48b9a22021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-4796000000-94022488e9a846efbd482021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0103-5921000000-2e83d4a9d2f72d75a38f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0171-0169000000-8f532cac848be0ff87b02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-1591000000-adc5cacd8dbca16e6f0d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0670-4950000000-d7b220a0b1ec00943dca2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0891000000-48f4438825f4fe70f1662021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uy0-0920000000-425181b4da3a759944772021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1930000000-ff8749f53f0a26f6c7112021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40897
CRC / DFC (Dictionary of Food Compounds) IDMXK78-F:MXK80-A
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference