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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:42:16 UTC
Update Date2022-09-22 18:35:09 UTC
HMDB IDHMDB0031315
Secondary Accession Numbers
  • HMDB31315
Metabolite Identification
Common Name1-(beta-D-Glucopyranosyloxy)-3-octanone
Description1-(beta-D-Glucopyranosyloxy)-3-octanone 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 1-(beta-D-Glucopyranosyloxy)-3-octanone.
Structure
Data?1563862108
Synonyms
ValueSource
1-(b-D-Glucopyranosyloxy)-3-octanoneGenerator
1-(Β-D-glucopyranosyloxy)-3-octanoneGenerator
Chemical FormulaC14H26O7
Average Molecular Weight306.352
Monoisotopic Molecular Weight306.167853186
IUPAC Name1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octan-3-one
Traditional Name1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octan-3-one
CAS Registry Number194919-40-9
SMILES
CCCCCC(=O)CCOC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C14H26O7/c1-2-3-4-5-9(16)6-7-20-14-13(19)12(18)11(17)10(8-15)21-14/h10-15,17-19H,2-8H2,1H3
InChI KeyLXYZKMJJLXYZTE-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
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Monosaccharide
  • Oxane
  • Ketone
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Primary alcohol
  • Organooxygen compound
  • Organic oxygen 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 Solubility22.9 g/LALOGPS
logP0.02ALOGPS
logP-0.21ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity73.44 m³·mol⁻¹ChemAxon
Polarizability32.88 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+173.17731661259
DarkChem[M-H]-169.93431661259
DeepCCS[M+H]+179.49530932474
DeepCCS[M-H]-177.05930932474
DeepCCS[M-2H]-210.14730932474
DeepCCS[M+Na]+186.15430932474
AllCCS[M+H]+174.232859911
AllCCS[M+H-H2O]+171.232859911
AllCCS[M+NH4]+176.932859911
AllCCS[M+Na]+177.732859911
AllCCS[M-H]-174.532859911
AllCCS[M+Na-2H]-174.932859911
AllCCS[M+HCOO]-175.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-(beta-D-Glucopyranosyloxy)-3-octanoneCCCCCC(=O)CCOC1OC(CO)C(O)C(O)C1O3431.8Standard polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanoneCCCCCC(=O)CCOC1OC(CO)C(O)C(O)C1O2486.7Standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanoneCCCCCC(=O)CCOC1OC(CO)C(O)C(O)C1O2412.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-(beta-D-Glucopyranosyloxy)-3-octanone,1TMS,isomer #1CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O2486.4Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,1TMS,isomer #2CCCCCC(=O)CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O2463.7Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,1TMS,isomer #3CCCCCC(=O)CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O2452.6Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,1TMS,isomer #4CCCCCC(=O)CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C2457.2Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,1TMS,isomer #5CCCCCC(=CCOC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C2612.1Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,1TMS,isomer #6CCCCC=C(CCOC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C2588.3Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #1CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O2497.2Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #10CCCCCC(=O)CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2482.1Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #11CCCCCC(=CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C2570.9Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #12CCCCC=C(CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C2552.2Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #13CCCCCC(=CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C2579.8Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #14CCCCC=C(CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C2561.3Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #2CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O2505.9Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #3CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C2496.0Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #4CCCCCC(=CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C2604.3Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #5CCCCC=C(CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C2578.2Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #6CCCCCC(=O)CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2471.1Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #7CCCCCC(=O)CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2480.5Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #8CCCCCC(=CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C2586.5Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #9CCCCC=C(CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C2573.3Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #1CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2516.2Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #10CCCCCC(=O)CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2503.2Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #11CCCCCC(=CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C2555.4Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #12CCCCC=C(CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C2550.4Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #13CCCCCC(=CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C2570.1Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #14CCCCC=C(CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C2554.9Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #15CCCCCC(=CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C2562.2Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #16CCCCC=C(CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C2557.2Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #2CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2535.7Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #3CCCCCC(=CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C2581.5Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #4CCCCC=C(CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C2571.1Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #5CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2516.1Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #6CCCCCC(=CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C2565.0Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #7CCCCC=C(CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C2564.4Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #8CCCCCC(=CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C2586.6Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #9CCCCC=C(CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C2568.9Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TMS,isomer #1CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2576.6Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TMS,isomer #2CCCCCC(=CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C2574.8Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TMS,isomer #3CCCCC=C(CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C2568.5Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TMS,isomer #4CCCCCC(=CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C2603.8Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TMS,isomer #5CCCCC=C(CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C2603.6Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TMS,isomer #6CCCCCC(=CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C2564.5Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TMS,isomer #7CCCCC=C(CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C2565.0Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TMS,isomer #8CCCCCC(=CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C2535.7Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TMS,isomer #9CCCCC=C(CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C2540.4Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,5TMS,isomer #1CCCCCC(=CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C2635.0Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,5TMS,isomer #1CCCCCC(=CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C2542.1Standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,5TMS,isomer #2CCCCC=C(CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C2643.4Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,5TMS,isomer #2CCCCC=C(CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C2547.1Standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,1TBDMS,isomer #1CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O2722.6Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,1TBDMS,isomer #2CCCCCC(=O)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O2715.4Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,1TBDMS,isomer #3CCCCCC(=O)CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O2692.9Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,1TBDMS,isomer #4CCCCCC(=O)CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C2709.8Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,1TBDMS,isomer #5CCCCCC(=CCOC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C2840.9Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,1TBDMS,isomer #6CCCCC=C(CCOC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C2825.7Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #1CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O2962.7Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #10CCCCCC(=O)CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2956.6Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #11CCCCCC(=CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C3045.5Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #12CCCCC=C(CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C3025.8Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #13CCCCCC(=CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3070.0Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #14CCCCC=C(CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3049.8Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #2CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O2949.7Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #3CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C2960.6Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #4CCCCCC(=CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C3068.6Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #5CCCCC=C(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C3034.3Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #6CCCCCC(=O)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O2939.8Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #7CCCCCC(=O)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C2955.6Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #8CCCCCC(=CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C3068.4Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #9CCCCC=C(CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C3049.0Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #1CCCCCC(=O)CCOC1OC(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)C1O3194.6Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #10CCCCCC(=O)CCOC1OC(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)C3180.2Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #11CCCCCC(=CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C3268.5Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #12CCCCC=C(CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C3245.4Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #13CCCCCC(=CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3277.0Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #14CCCCC=C(CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3254.1Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #15CCCCCC(=CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3279.1Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #16CCCCC=C(CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3255.7Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #2CCCCCC(=O)CCOC1OC(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)C3213.8Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #3CCCCCC(=CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C3287.3Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #4CCCCC=C(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C3270.5Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #5CCCCCC(=O)CCOC1OC(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)C3201.2Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #6CCCCCC(=CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C3259.7Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #7CCCCC=C(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C3243.9Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #8CCCCCC(=CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3286.9Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #9CCCCC=C(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3265.0Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TBDMS,isomer #1CCCCCC(=O)CCOC1OC(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)C3460.9Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TBDMS,isomer #2CCCCCC(=CCOC1OC(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)O[Si](C)(C)C(C)(C)C3478.8Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TBDMS,isomer #3CCCCC=C(CCOC1OC(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)O[Si](C)(C)C(C)(C)C3470.6Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TBDMS,isomer #4CCCCCC(=CCOC1OC(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)C)O[Si](C)(C)C(C)(C)C3529.0Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TBDMS,isomer #5CCCCC=C(CCOC1OC(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)C)O[Si](C)(C)C(C)(C)C3512.5Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TBDMS,isomer #6CCCCCC(=CCOC1OC(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)C)O[Si](C)(C)C(C)(C)C3476.4Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TBDMS,isomer #7CCCCC=C(CCOC1OC(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)C)O[Si](C)(C)C(C)(C)C3472.3Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TBDMS,isomer #8CCCCCC(=CCOC1OC(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)C)O[Si](C)(C)C(C)(C)C3463.6Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TBDMS,isomer #9CCCCC=C(CCOC1OC(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)C)O[Si](C)(C)C(C)(C)C3455.3Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,5TBDMS,isomer #1CCCCCC(=CCOC1OC(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)C)O[Si](C)(C)C(C)(C)C3686.3Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,5TBDMS,isomer #1CCCCCC(=CCOC1OC(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)C)O[Si](C)(C)C(C)(C)C3386.5Standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,5TBDMS,isomer #2CCCCC=C(CCOC1OC(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)C)O[Si](C)(C)C(C)(C)C3679.4Semi standard non polar33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,5TBDMS,isomer #2CCCCC=C(CCOC1OC(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)C)O[Si](C)(C)C(C)(C)C3397.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0019-8980000000-1ae55a0020ec57f41b4d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone GC-MS (4 TMS) - 70eV, Positivesplash10-0fir-4100390000-82ed81100512fb8b27d82017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone 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 - 1-(beta-D-Glucopyranosyloxy)-3-octanone 10V, Positive-QTOFsplash10-0a4r-2988000000-a95764ed1cf5f2b710382015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone 20V, Positive-QTOFsplash10-002b-6910000000-05bf9cd27903f38f535d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone 40V, Positive-QTOFsplash10-0096-9510000000-27c550709c1a689eae8c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone 10V, Negative-QTOFsplash10-0a4i-3938000000-f2f9b8231ecf435d7aa12015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone 20V, Negative-QTOFsplash10-03du-4910000000-184b2628c25c0ea24bea2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone 40V, Negative-QTOFsplash10-0006-9400000000-4df31cefc3023f6d6be52015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone 10V, Negative-QTOFsplash10-0a4i-0009000000-0a9ebe7da408392c58752021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone 20V, Negative-QTOFsplash10-0a4l-9745000000-3a63581517e749613dd62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone 40V, Negative-QTOFsplash10-0a4i-9100000000-3a5b37372bc7e188d6d72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone 10V, Positive-QTOFsplash10-000i-0291000000-7bbdda4e3da8b57516b92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone 20V, Positive-QTOFsplash10-0abl-9620000000-7181d3a406eb014b08c22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone 40V, Positive-QTOFsplash10-0a4l-9200000000-273edc528f2808bd508c2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003373
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751153
PDB IDNot Available
ChEBI IDNot Available
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.