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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:35:52 UTC
Update Date2022-03-07 02:56:07 UTC
HMDB IDHMDB0039214
Secondary Accession Numbers
  • HMDB39214
Metabolite Identification
Common NameButyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside]
DescriptionButyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside], also known as butyl (S)-3-hydroxybutyric acid, 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 Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside].
Structure
Thumb
Synonyms
ValueSource
Butyl (S)-3-hydroxybutyric acidGenerator
Butyl 3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]butanoic acidGenerator
Butyl (R)-3-hydroxybutyric acidGenerator
Chemical FormulaC19H34O12
Average Molecular Weight454.4661
Monoisotopic Molecular Weight454.205026552
IUPAC Namebutyl 3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]butanoate
Traditional Namebutyl 3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]butanoate
CAS Registry NumberNot Available
SMILES
CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C19H34O12/c1-3-4-5-27-12(21)6-9(2)30-19-17(26)15(24)14(23)11(31-19)8-29-18-16(25)13(22)10(20)7-28-18/h9-11,13-20,22-26H,3-8H2,1-2H3
InChI KeyMLIAQAVEASULJH-UHFFFAOYSA-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
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acid ester
  • Oxane
  • Carboxylic acid ester
  • Secondary alcohol
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Polyol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point104 - 106 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility26.6 g/LALOGPS
logP-1.2ALOGPS
logP-1.8ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)11.93ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area184.6 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity100.97 m³·mol⁻¹ChemAxon
Polarizability46.23 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+201.81531661259
DarkChem[M-H]-198.56231661259
DeepCCS[M+H]+208.33530932474
DeepCCS[M-H]-205.27830932474
DeepCCS[M-2H]-240.8630932474
DeepCCS[M+Na]+217.1530932474
AllCCS[M+H]+207.432859911
AllCCS[M+H-H2O]+205.632859911
AllCCS[M+NH4]+209.132859911
AllCCS[M+Na]+209.532859911
AllCCS[M-H]-203.932859911
AllCCS[M+Na-2H]-204.832859911
AllCCS[M+HCOO]-205.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside]CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O3164.5Standard polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside]CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O3326.9Standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside]CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O3330.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],1TMS,isomer #1CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O3454.0Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],1TMS,isomer #2CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O3397.9Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],1TMS,isomer #3CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O3428.4Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],1TMS,isomer #4CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O3460.4Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],1TMS,isomer #5CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O3417.5Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],1TMS,isomer #6CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C3444.8Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TMS,isomer #1CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O3400.8Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TMS,isomer #10CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3421.1Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TMS,isomer #11CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3367.9Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TMS,isomer #12CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3421.0Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TMS,isomer #13CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3417.9Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TMS,isomer #14CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3418.8Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TMS,isomer #15CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3408.7Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TMS,isomer #2CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O3401.1Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TMS,isomer #3CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O3418.5Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TMS,isomer #4CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O3372.7Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TMS,isomer #5CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C3417.3Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TMS,isomer #6CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O3385.0Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TMS,isomer #7CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O3370.8Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TMS,isomer #8CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O3342.6Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TMS,isomer #9CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C3361.4Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TMS,isomer #1CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O3374.9Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TMS,isomer #10CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3300.8Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TMS,isomer #11CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3301.0Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TMS,isomer #12CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3273.1Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TMS,isomer #13CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3302.4Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TMS,isomer #14CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3256.9Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TMS,isomer #15CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3256.9Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TMS,isomer #16CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3246.4Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TMS,isomer #17CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3303.5Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TMS,isomer #18CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3310.7Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TMS,isomer #19CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3300.5Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TMS,isomer #2CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O3303.2Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TMS,isomer #20CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3330.4Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TMS,isomer #3CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O3276.0Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TMS,isomer #4CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C3303.3Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TMS,isomer #5CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3347.3Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TMS,isomer #6CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3314.9Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TMS,isomer #7CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3347.1Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TMS,isomer #8CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3302.4Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TMS,isomer #9CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3308.0Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],4TMS,isomer #1CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3291.6Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],4TMS,isomer #10CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3240.3Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],4TMS,isomer #11CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3203.7Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],4TMS,isomer #12CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3203.2Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],4TMS,isomer #13CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3199.5Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],4TMS,isomer #14CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3172.6Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],4TMS,isomer #15CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3237.6Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],4TMS,isomer #2CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3246.9Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],4TMS,isomer #3CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3282.7Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],4TMS,isomer #4CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3195.0Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],4TMS,isomer #5CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3201.0Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],4TMS,isomer #6CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3193.4Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],4TMS,isomer #7CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3253.9Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],4TMS,isomer #8CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3264.6Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],4TMS,isomer #9CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3255.5Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],5TMS,isomer #1CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3221.8Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],5TMS,isomer #2CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3214.7Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],5TMS,isomer #3CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3210.0Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],5TMS,isomer #4CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3157.4Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],5TMS,isomer #5CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3206.4Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],5TMS,isomer #6CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3163.7Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],6TMS,isomer #1CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3160.4Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],1TBDMS,isomer #1CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O3684.5Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],1TBDMS,isomer #2CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O3639.3Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],1TBDMS,isomer #3CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3665.5Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],1TBDMS,isomer #4CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3685.8Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],1TBDMS,isomer #5CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3652.8Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],1TBDMS,isomer #6CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3678.1Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TBDMS,isomer #1CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O3809.7Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TBDMS,isomer #10CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3818.4Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TBDMS,isomer #11CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3793.5Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TBDMS,isomer #12CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3814.6Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TBDMS,isomer #13CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3828.7Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TBDMS,isomer #14CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3830.8Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TBDMS,isomer #15CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3831.0Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TBDMS,isomer #2CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3821.3Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TBDMS,isomer #3CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3833.9Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TBDMS,isomer #4CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3812.9Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TBDMS,isomer #5CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3825.7Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TBDMS,isomer #6CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3808.9Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TBDMS,isomer #7CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3797.2Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TBDMS,isomer #8CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3772.8Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],2TBDMS,isomer #9CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3784.9Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TBDMS,isomer #1CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4005.0Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TBDMS,isomer #10CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3995.5Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TBDMS,isomer #11CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3975.9Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TBDMS,isomer #12CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3979.5Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TBDMS,isomer #13CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3963.3Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TBDMS,isomer #14CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3970.9Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TBDMS,isomer #15CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3962.8Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TBDMS,isomer #16CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3963.9Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TBDMS,isomer #17CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O[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)C1O3972.3Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TBDMS,isomer #18CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O[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)C3966.3Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TBDMS,isomer #19CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O[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)C3969.7Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TBDMS,isomer #2CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3971.6Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TBDMS,isomer #20CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O)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)C4002.2Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TBDMS,isomer #3CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3974.4Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TBDMS,isomer #4CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3964.3Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TBDMS,isomer #5CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4001.5Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TBDMS,isomer #6CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4001.6Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TBDMS,isomer #7CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3989.1Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TBDMS,isomer #8CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3996.9Semi standard non polar33892256
Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside],3TBDMS,isomer #9CCCCOC(=O)CC(C)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3993.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside] GC-MS (Non-derivatized) - 70eV, Positivesplash10-001c-6449600000-1463cfefe88a8ce83a682017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside] GC-MS (3 TMS) - 70eV, Positivesplash10-0a4i-9113178000-1aea42bbc3b838f597a92017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside] GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-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 - Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside] 10V, Positive-QTOFsplash10-0btl-2902500000-c70cd8ee761d64bbc6112016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside] 20V, Positive-QTOFsplash10-0btc-7901000000-722232bdf0308abf635e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside] 40V, Positive-QTOFsplash10-08fu-6900000000-288327ca07ac1f7e32942016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside] 10V, Negative-QTOFsplash10-0pk9-4914500000-49a37fb4c930606dc3e42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside] 20V, Negative-QTOFsplash10-0a5j-4902100000-aa34387530d3189506912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside] 40V, Negative-QTOFsplash10-0a4i-8900000000-8144f2d3f27be62731632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside] 10V, Negative-QTOFsplash10-0udi-3121900000-ab48c7366b80f93e682f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside] 20V, Negative-QTOFsplash10-0bt9-8947000000-3f0056fab10040d4fabe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside] 40V, Negative-QTOFsplash10-0a4l-9310000000-e699103c4ee760194c682021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside] 10V, Positive-QTOFsplash10-0a4i-9844800000-851bc32457d8c9b262202021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside] 20V, Positive-QTOFsplash10-0a4r-7901100000-baf7765dcf7b36d535de2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl (S)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside] 40V, Positive-QTOFsplash10-0a4l-9401000000-ed1d2799e72e1079df7b2021-09-23Wishart 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 IDFDB018745
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73981662
PDB IDNot Available
ChEBI ID167973
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.