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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 03:12:22 UTC
Update Date2022-09-22 18:35:11 UTC
HMDB IDHMDB0041517
Secondary Accession Numbers
  • HMDB41517
Metabolite Identification
Common Namebeta-D-Glucopyranosyl anthranilate
Descriptionbeta-D-Glucopyranosyl anthranilate belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. beta-D-Glucopyranosyl anthranilate has been detected, but not quantified in, corns (Zea mays) and fruits. This could make beta-D-glucopyranosyl anthranilate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on beta-D-Glucopyranosyl anthranilate.
Structure
Data?1563863672
Synonyms
ValueSource
b-D-Glucopyranosyl anthranilateGenerator
b-D-Glucopyranosyl anthranilic acidGenerator
beta-D-Glucopyranosyl anthranilic acidGenerator
Β-D-glucopyranosyl anthranilateGenerator
Β-D-glucopyranosyl anthranilic acidGenerator
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-aminobenzoic acidGenerator
Glucopyranosyl anthranilic acidGenerator
Chemical FormulaC13H17NO7
Average Molecular Weight299.2766
Monoisotopic Molecular Weight299.100501903
IUPAC Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-aminobenzoate
Traditional Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-aminobenzoate
CAS Registry NumberNot Available
SMILES
NC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C13H17NO7/c14-7-4-2-1-3-6(7)12(19)21-13-11(18)10(17)9(16)8(5-15)20-13/h1-4,8-11,13,15-18H,5,14H2
InChI KeyGTQKOJVFDJDUGN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentHexoses
Alternative Parents
Substituents
  • Hexose monosaccharide
  • Aminobenzoic acid or derivatives
  • Benzoate ester
  • Benzoic acid or derivatives
  • Benzoyl
  • Aniline or substituted anilines
  • Monocyclic benzene moiety
  • Oxane
  • Benzenoid
  • Vinylogous amide
  • Secondary alcohol
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Oxacycle
  • Carboxylic acid derivative
  • Polyol
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Acetal
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Alcohol
  • Amine
  • Primary alcohol
  • Organic nitrogen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
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 Solubility26.6 g/LALOGPS
logP-1.6ALOGPS
logP-0.62ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area142.47 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity70.45 m³·mol⁻¹ChemAxon
Polarizability29.1 ųChemAxon
Number of Rings2ChemAxon
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]+167.29131661259
DarkChem[M-H]-165.38831661259
DeepCCS[M+H]+167.8330932474
DeepCCS[M-H]-165.47230932474
DeepCCS[M-2H]-198.77430932474
DeepCCS[M+Na]+174.00130932474
AllCCS[M+H]+170.132859911
AllCCS[M+H-H2O]+166.732859911
AllCCS[M+NH4]+173.232859911
AllCCS[M+Na]+174.132859911
AllCCS[M-H]-166.132859911
AllCCS[M+Na-2H]-166.032859911
AllCCS[M+HCOO]-166.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
beta-D-Glucopyranosyl anthranilateNC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O)C1O4183.5Standard polar33892256
beta-D-Glucopyranosyl anthranilateNC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O)C1O2711.5Standard non polar33892256
beta-D-Glucopyranosyl anthranilateNC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O)C1O2722.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
beta-D-Glucopyranosyl anthranilate,1TMS,isomer #1C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O)C(O)C1O2683.2Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,1TMS,isomer #2C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N)C(O)C1O2644.1Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,1TMS,isomer #3C[Si](C)(C)OC1C(O)C(CO)OC(OC(=O)C2=CC=CC=C2N)C1O2637.5Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,1TMS,isomer #4C[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2N)OC(CO)C(O)C1O2640.9Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,1TMS,isomer #5C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O)C1O2829.4Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,2TMS,isomer #1C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O[Si](C)(C)C)C(O)C1O2650.7Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,2TMS,isomer #10C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C2781.8Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,2TMS,isomer #11C[Si](C)(C)N(C1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O)C1O)[Si](C)(C)C2818.9Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,2TMS,isomer #2C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O)C(O[Si](C)(C)C)C1O2653.9Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,2TMS,isomer #3C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O)C(O)C1O[Si](C)(C)C2657.1Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,2TMS,isomer #4C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O2784.5Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,2TMS,isomer #5C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N)C(O[Si](C)(C)C)C1O2640.6Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,2TMS,isomer #6C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N)C(O)C1O[Si](C)(C)C2630.4Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,2TMS,isomer #7C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O2782.2Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,2TMS,isomer #8C[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2N)OC(CO)C(O)C1O[Si](C)(C)C2639.1Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,2TMS,isomer #9C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O2778.8Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #1C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2667.9Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #10C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2745.3Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #11C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O2743.7Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #12C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2761.8Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #13C[Si](C)(C)OC1C(O)C(CO)OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C1O2726.4Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #14C[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)OC(CO)C(O)C1O2748.0Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #2C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2692.2Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #3C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C2778.3Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #4C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2667.5Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #5C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O2775.9Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #6C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O2782.0Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #7C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O)C1O2735.1Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #8C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N)C(O[Si](C)(C)C)C1O[Si](C)(C)C2659.8Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #9C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2770.0Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,4TMS,isomer #1C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2721.0Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,4TMS,isomer #10C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O[Si](C)(C)C2707.2Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,4TMS,isomer #11C[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C2715.4Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,4TMS,isomer #2C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2777.4Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,4TMS,isomer #3C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2812.8Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,4TMS,isomer #4C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O2739.5Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,4TMS,isomer #5C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2786.1Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,4TMS,isomer #6C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O2721.9Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,4TMS,isomer #7C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C2730.2Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,4TMS,isomer #8C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2757.0Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,4TMS,isomer #9C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O2725.5Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,5TMS,isomer #1C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2832.0Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,5TMS,isomer #1C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2669.7Standard non polar33892256
beta-D-Glucopyranosyl anthranilate,5TMS,isomer #2C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2771.3Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,5TMS,isomer #2C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2712.5Standard non polar33892256
beta-D-Glucopyranosyl anthranilate,5TMS,isomer #3C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2798.6Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,5TMS,isomer #3C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2746.6Standard non polar33892256
beta-D-Glucopyranosyl anthranilate,5TMS,isomer #4C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2789.4Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,5TMS,isomer #4C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2697.5Standard non polar33892256
beta-D-Glucopyranosyl anthranilate,5TMS,isomer #5C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2747.5Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,5TMS,isomer #5C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2659.5Standard non polar33892256
beta-D-Glucopyranosyl anthranilate,6TMS,isomer #1C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2845.2Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,6TMS,isomer #1C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2675.7Standard non polar33892256
beta-D-Glucopyranosyl anthranilate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O)C(O)C1O2920.6Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N)C(O)C1O2914.5Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC(=O)C2=CC=CC=C2N)C1O2916.0Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2N)OC(CO)C(O)C1O2918.2Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O)C1O3085.6Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3116.4Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3248.7Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O)C1O)[Si](C)(C)C(C)(C)C3200.4Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3115.2Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3118.8Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3224.3Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N)C(O[Si](C)(C)C(C)(C)C)C1O3116.0Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N)C(O)C1O[Si](C)(C)C(C)(C)C3112.0Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3249.6Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2N)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C3119.2Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3243.7Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3334.3Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3401.9Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O3363.1Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3406.8Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1O3357.1Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O3364.2Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3371.7Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3408.5Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3340.0Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3405.6Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3413.2Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3339.4Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3309.9Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3419.7Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)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)C3590.0Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3515.4Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C3518.2Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)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)C3547.3Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)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)C3628.3Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3520.5Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)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)C1O3560.3Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3514.8Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3525.9Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)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)C3515.7Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3519.8Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)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)C3782.8Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)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)C3519.1Standard non polar33892256
beta-D-Glucopyranosyl anthranilate,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[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)C1O3712.0Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[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)C1O3577.7Standard non polar33892256
beta-D-Glucopyranosyl anthranilate,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[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)C3773.9Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[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)C3621.3Standard non polar33892256
beta-D-Glucopyranosyl anthranilate,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[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)C3720.5Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[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)C3564.0Standard non polar33892256
beta-D-Glucopyranosyl anthranilate,5TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3692.6Semi standard non polar33892256
beta-D-Glucopyranosyl anthranilate,5TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3531.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - beta-D-Glucopyranosyl anthranilate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pir-9650000000-e110171444bec3734fce2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-D-Glucopyranosyl anthranilate GC-MS (4 TMS) - 70eV, Positivesplash10-00di-2911320000-194a8890697f50fbda882017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-D-Glucopyranosyl anthranilate 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 - beta-D-Glucopyranosyl anthranilate 10V, Negative-QTOFsplash10-00kv-2950000000-2cde06198b65478517ed2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl anthranilate 20V, Negative-QTOFsplash10-000f-8910000000-a0d921265933e174c6232017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl anthranilate 40V, Negative-QTOFsplash10-0006-9400000000-e67ac52d13b029025ba42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl anthranilate 10V, Negative-QTOFsplash10-0006-9310000000-5605ad3e1c91bdbebf4e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl anthranilate 20V, Negative-QTOFsplash10-0006-9300000000-da0b651a85219e642d142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl anthranilate 40V, Negative-QTOFsplash10-0006-9000000000-a56bb6561b73fe39863e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl anthranilate 10V, Positive-QTOFsplash10-0080-0921000000-f532c1bf570386ae4b082017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl anthranilate 20V, Positive-QTOFsplash10-00di-0900000000-0d410bb4a53ec16dd0532017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl anthranilate 40V, Positive-QTOFsplash10-00dr-6900000000-925548d4631874d820cd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl anthranilate 10V, Positive-QTOFsplash10-0fk9-0903000000-a49df83bb78846da1e532021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl anthranilate 20V, Positive-QTOFsplash10-00di-3900000000-51405a736ca8414b1c5d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl anthranilate 40V, Positive-QTOFsplash10-006x-9510000000-148c624b804dab79e3492021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB021492
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75595895
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .