Back to Compounds

Showing Compound 2,3-Butanediol apiosylglucoside (FDB011056)

Record Information
Version1.0
Creation date2010-04-08 22:09:26 UTC
Update date2019-11-26 03:04:31 UTC
Primary IDFDB011056
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,3-Butanediol apiosylglucoside
Description2,3-Butanediol apiosylglucoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 2,3-Butanediol apiosylglucoside has been detected, but not quantified in, herbs and spices. This could make 2,3-butanediol apiosylglucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,3-Butanediol apiosylglucoside.
CAS Number617-45-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2,3-Butanediol apiosylglucosidemanual
2,3-Butanediol O-[b-D-apiofuranosyl-(1->6)-b-D-glucopyranoside]manual
Predicted Properties
PropertyValueSource
Water Solubility223 g/LALOGPS
logP-2.6ALOGPS
logP-3.4ChemAxon
logS-0.24ALOGPS
pKa (Strongest Acidic)11.7ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area178.53 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity82.47 m³·mol⁻¹ChemAxon
Polarizability37.41 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H28O11
IUPAC name2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(3-hydroxybutan-2-yl)oxy]oxane-3,4,5-triol
InChI IdentifierInChI=1S/C15H28O11/c1-6(17)7(2)25-13-11(20)10(19)9(18)8(26-13)3-23-14-12(21)15(22,4-16)5-24-14/h6-14,16-22H,3-5H2,1-2H3
InChI KeyIXOASERJLNPXSS-UHFFFAOYSA-N
Isomeric SMILESCC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O
Average Molecular Weight384.3762
Monoisotopic Molecular Weight384.163161738
Classification
Description Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • O-glycosyl compound
  • Disaccharide
  • Oxane
  • Tetrahydrofuran
  • Tertiary alcohol
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 46.87%; H 7.34%; O 45.79%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]23D -46 (c, 0.2 in MeOH)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2,3-Butanediol apiosylglucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0gia-7059000000-2eafb1a2134754ca1f89Spectrum
Predicted GC-MS2,3-Butanediol apiosylglucoside, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-4412139000-2063608cf13917cf9760Spectrum
Predicted GC-MS2,3-Butanediol apiosylglucoside, TBDMS_3_32, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2,3-Butanediol apiosylglucoside, TBDMS_4_17, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2,3-Butanediol apiosylglucoside, TBDMS_4_24, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2,3-Butanediol apiosylglucoside, TBDMS_4_31, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2,3-Butanediol apiosylglucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2,3-Butanediol apiosylglucoside, "2,3-Butanediol apiosylglucoside,3TBDMS,#32" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00rf-9137000000-d3cbf083d90586b967c42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-9110000000-7d3bb12b41a1a0d0333c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-9200000000-87ef032014966e528ea82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f8i-5439000000-c6d493edef0ed9487a882016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9523000000-a1f497135b919fd436df2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dr-9200000000-f8b7b93a41dcd160b0f62016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1019000000-d677d2390a5f34e1eaf22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9754000000-66d4cd258457d4c0950e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9410000000-a4039d6bae2638570bf02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-4349000000-e6c3765da8a0faa00bb62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ap1-9844000000-5caf7a5bb3426bae54bf2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-9300000000-d250baa940503408d4d22021-09-23View 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 IDHMDB33063
CRC / DFC (Dictionary of Food Compounds) IDHBW83-K:FYL29-E
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
FoodReference
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