Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:30:38 UTC
Update Date2022-03-07 02:56:47 UTC
HMDB IDHMDB0040897
Secondary Accession Numbers
  • HMDB40897
Metabolite Identification
Common 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.
Structure
Data?1563863601
Synonyms
ValueSource
Methyl (3X,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoic acid 10-glucosideGenerator
Methyl (4E)-3-hydroxy-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodeca-4,11-dien-6,8-diynoic acidGenerator
Chemical FormulaC19H24O9
Average Molecular Weight396.3885
Monoisotopic Molecular Weight396.142032366
IUPAC Namemethyl (4E)-3-hydroxy-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodeca-4,11-dien-6,8-diynoate
Traditional Namemethyl (4E)-3-hydroxy-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodeca-4,11-dien-6,8-diynoate
CAS Registry Number142449-85-2
SMILES
COC(=O)CC(O)\C=C\C#CC#CC(OC1OC(CO)C(O)C(O)C1O)C=C
InChI Identifier
InChI=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
Chemical Taxonomy
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
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+197.41131661259
DarkChem[M-H]-195.07531661259
DeepCCS[M+H]+188.45130932474
DeepCCS[M-H]-186.06230932474
DeepCCS[M-2H]-220.38530932474
DeepCCS[M+Na]+195.61230932474
AllCCS[M+H]+197.232859911
AllCCS[M+H-H2O]+194.732859911
AllCCS[M+NH4]+199.532859911
AllCCS[M+Na]+200.232859911
AllCCS[M-H]-190.832859911
AllCCS[M+Na-2H]-191.832859911
AllCCS[M+HCOO]-193.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucosideCOC(=O)CC(O)\C=C\C#CC#CC(OC1OC(CO)C(O)C(O)C1O)C=C4855.9Standard polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucosideCOC(=O)CC(O)\C=C\C#CC#CC(OC1OC(CO)C(O)C(O)C1O)C=C3111.6Standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucosideCOC(=O)CC(O)\C=C\C#CC#CC(OC1OC(CO)C(O)C(O)C1O)C=C3322.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,1TMS,isomer #1C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1O3110.9Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,1TMS,isomer #2C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O3157.4Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,1TMS,isomer #3C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O3131.7Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,1TMS,isomer #4C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O3115.8Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,1TMS,isomer #5C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C3129.6Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,2TMS,isomer #1C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O3085.7Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,2TMS,isomer #10C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3110.8Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,2TMS,isomer #2C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O3098.2Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,2TMS,isomer #3C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O3081.4Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,2TMS,isomer #4C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C3085.2Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,2TMS,isomer #5C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3133.0Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,2TMS,isomer #6C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3114.0Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,2TMS,isomer #7C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3130.2Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,2TMS,isomer #8C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3108.6Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,2TMS,isomer #9C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3115.6Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,3TMS,isomer #1C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3039.7Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,3TMS,isomer #10C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3077.2Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,3TMS,isomer #2C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3030.0Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,3TMS,isomer #3C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3042.9Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,3TMS,isomer #4C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3047.4Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,3TMS,isomer #5C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3055.4Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,3TMS,isomer #6C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3041.1Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,3TMS,isomer #7C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3072.3Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,3TMS,isomer #8C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3079.8Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,3TMS,isomer #9C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3060.1Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,4TMS,isomer #1C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2989.5Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,4TMS,isomer #2C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3001.7Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,4TMS,isomer #3C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2972.4Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,4TMS,isomer #4C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2988.2Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,4TMS,isomer #5C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3029.0Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,5TMS,isomer #1C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2981.5Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,1TBDMS,isomer #1C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1O3346.8Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,1TBDMS,isomer #2C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3361.2Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,1TBDMS,isomer #3C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3357.7Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,1TBDMS,isomer #4C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3345.5Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,1TBDMS,isomer #5C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3352.6Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,2TBDMS,isomer #1C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3519.9Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,2TBDMS,isomer #10C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3520.8Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,2TBDMS,isomer #2C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3528.6Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,2TBDMS,isomer #3C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3507.2Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,2TBDMS,isomer #4C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3516.2Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,2TBDMS,isomer #5C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3536.4Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,2TBDMS,isomer #6C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3527.8Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,2TBDMS,isomer #7C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3531.3Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,2TBDMS,isomer #8C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3525.6Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,2TBDMS,isomer #9C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3529.7Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,3TBDMS,isomer #1C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3720.0Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,3TBDMS,isomer #10C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3690.2Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,3TBDMS,isomer #2C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3707.5Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,3TBDMS,isomer #3C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3715.7Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,3TBDMS,isomer #4C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3701.4Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,3TBDMS,isomer #5C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3709.4Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,3TBDMS,isomer #6C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3701.8Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,3TBDMS,isomer #7C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3703.2Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,3TBDMS,isomer #8C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3713.2Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,3TBDMS,isomer #9C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3700.1Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,4TBDMS,isomer #1C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3895.8Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,4TBDMS,isomer #2C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3904.1Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,4TBDMS,isomer #3C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3889.8Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,4TBDMS,isomer #4C=CC(C#CC#C/C=C/C(CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3887.4Semi standard non polar33892256
Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside,4TBDMS,isomer #5C=CC(C#CC#C/C=C/C(O)CC(=O)OC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3885.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fi0-4639000000-63d0299dd3ca4f45255f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside GC-MS (4 TMS) - 70eV, Positivesplash10-00xr-2032019000-4d63c8345667a1f72d2a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside 10V, Positive-QTOFsplash10-0171-0169000000-8f532cac848be0ff87b02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside 20V, Positive-QTOFsplash10-014r-1591000000-adc5cacd8dbca16e6f0d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside 40V, Positive-QTOFsplash10-0670-4950000000-d7b220a0b1ec00943dca2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside 10V, Negative-QTOFsplash10-0002-1159000000-7ccb7f4a80418eb377e02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside 20V, Negative-QTOFsplash10-0fz9-3395000000-95fd23ceccc2c6841d482017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside 40V, Negative-QTOFsplash10-0ul0-4490000000-0a84dfee8b30535ad7e92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside 10V, Positive-QTOFsplash10-014i-0891000000-48f4438825f4fe70f1662021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside 20V, Positive-QTOFsplash10-0uy0-0920000000-425181b4da3a759944772021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside 40V, Positive-QTOFsplash10-014i-1930000000-ff8749f53f0a26f6c7112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside 10V, Negative-QTOFsplash10-01ot-1319000000-b63e09a1c1171b48b9a22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside 20V, Negative-QTOFsplash10-014i-4796000000-94022488e9a846efbd482021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside 40V, Negative-QTOFsplash10-0103-5921000000-2e83d4a9d2f72d75a38f2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020733
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752978
PDB IDNot Available
ChEBI ID168239
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.