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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:42:58 UTC
Update Date2022-03-07 02:55:45 UTC
HMDB IDHMDB0038401
Secondary Accession Numbers
  • HMDB38401
Metabolite Identification
Common NameGlucosinalbin
DescriptionGlucosinalbin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Based on a literature review very few articles have been published on Glucosinalbin.
Structure
Data?1563863191
Synonyms
ValueSource
({[2-(4-hydroxyphenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxy)sulfonateHMDB
({[2-(4-hydroxyphenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}ethylidene]amino}oxy)sulphonateHMDB
({[2-(4-hydroxyphenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}ethylidene]amino}oxy)sulphonic acidHMDB
Chemical FormulaC14H19NO10S2
Average Molecular Weight425.42
Monoisotopic Molecular Weight425.045038164
IUPAC Name({[2-(4-hydroxyphenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxy)sulfonic acid
Traditional Namesinalbin
CAS Registry Number19253-84-0
SMILES
OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(O)(=O)=O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)
InChI KeyWWBNBPSEKLOHJU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentAlkylglucosinolates
Alternative Parents
Substituents
  • Alkylglucosinolate
  • Glycosyl compound
  • S-glycosyl compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Oxane
  • Benzenoid
  • Monothioacetal
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Polyol
  • Organosulfur compound
  • Organonitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Primary alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point191 - 192 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility8.9 g/LALOGPS
logP-1.4ALOGPS
logP-2.6ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)-3.7ChemAxon
pKa (Strongest Basic)-0.55ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area186.34 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity92.13 m³·mol⁻¹ChemAxon
Polarizability39.28 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+193.79430932474
DeepCCS[M-H]-191.16630932474
DeepCCS[M-2H]-225.88730932474
DeepCCS[M+Na]+202.07130932474
AllCCS[M+H]+191.232859911
AllCCS[M+H-H2O]+188.832859911
AllCCS[M+NH4]+193.332859911
AllCCS[M+Na]+193.932859911
AllCCS[M-H]-183.532859911
AllCCS[M+Na-2H]-183.832859911
AllCCS[M+HCOO]-184.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
GlucosinalbinOCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(O)(=O)=O)C(O)C(O)C1O5898.8Standard polar33892256
GlucosinalbinOCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(O)(=O)=O)C(O)C(O)C1O2602.9Standard non polar33892256
GlucosinalbinOCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(O)(=O)=O)C(O)C(O)C1O3808.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Glucosinalbin,1TMS,isomer #1C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O)C(O)C1O3677.5Semi standard non polar33892256
Glucosinalbin,1TMS,isomer #2C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O)C=C13736.0Semi standard non polar33892256
Glucosinalbin,1TMS,isomer #3C[Si](C)(C)OC1C(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)OC(CO)C(O)C1O3661.8Semi standard non polar33892256
Glucosinalbin,1TMS,isomer #4C[Si](C)(C)OC1C(O)C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C1O3645.2Semi standard non polar33892256
Glucosinalbin,1TMS,isomer #5C[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O)C1O3652.7Semi standard non polar33892256
Glucosinalbin,1TMS,isomer #6C[Si](C)(C)OS(=O)(=O)ON=C(CC1=CC=C(O)C=C1)SC1OC(CO)C(O)C(O)C1O3729.9Semi standard non polar33892256
Glucosinalbin,2TMS,isomer #1C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O)C(O)C(O)C1O3636.3Semi standard non polar33892256
Glucosinalbin,2TMS,isomer #10C[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C)C1O3563.8Semi standard non polar33892256
Glucosinalbin,2TMS,isomer #11C[Si](C)(C)OC1C(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)OC(CO)C(O)C1O[Si](C)(C)C3575.0Semi standard non polar33892256
Glucosinalbin,2TMS,isomer #12C[Si](C)(C)OC1C(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)OC(CO)C(O)C1O3593.6Semi standard non polar33892256
Glucosinalbin,2TMS,isomer #13C[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O)C1O[Si](C)(C)C3574.1Semi standard non polar33892256
Glucosinalbin,2TMS,isomer #14C[Si](C)(C)OC1C(O)C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C1O3567.8Semi standard non polar33892256
Glucosinalbin,2TMS,isomer #15C[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O)C1O3584.5Semi standard non polar33892256
Glucosinalbin,2TMS,isomer #2C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O3585.9Semi standard non polar33892256
Glucosinalbin,2TMS,isomer #3C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O3573.5Semi standard non polar33892256
Glucosinalbin,2TMS,isomer #4C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C3602.0Semi standard non polar33892256
Glucosinalbin,2TMS,isomer #5C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O3617.8Semi standard non polar33892256
Glucosinalbin,2TMS,isomer #6C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C13606.8Semi standard non polar33892256
Glucosinalbin,2TMS,isomer #7C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C13602.7Semi standard non polar33892256
Glucosinalbin,2TMS,isomer #8C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C13620.0Semi standard non polar33892256
Glucosinalbin,2TMS,isomer #9C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O)C(O)C2O)C=C13669.4Semi standard non polar33892256
Glucosinalbin,3TMS,isomer #1C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O3521.9Semi standard non polar33892256
Glucosinalbin,3TMS,isomer #10C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3479.4Semi standard non polar33892256
Glucosinalbin,3TMS,isomer #11C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C13543.5Semi standard non polar33892256
Glucosinalbin,3TMS,isomer #12C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C13527.6Semi standard non polar33892256
Glucosinalbin,3TMS,isomer #13C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C13520.7Semi standard non polar33892256
Glucosinalbin,3TMS,isomer #14C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C13537.2Semi standard non polar33892256
Glucosinalbin,3TMS,isomer #15C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C13517.2Semi standard non polar33892256
Glucosinalbin,3TMS,isomer #16C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C13531.0Semi standard non polar33892256
Glucosinalbin,3TMS,isomer #17C[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3481.3Semi standard non polar33892256
Glucosinalbin,3TMS,isomer #18C[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3468.1Semi standard non polar33892256
Glucosinalbin,3TMS,isomer #19C[Si](C)(C)OC1C(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C3463.2Semi standard non polar33892256
Glucosinalbin,3TMS,isomer #2C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O3516.6Semi standard non polar33892256
Glucosinalbin,3TMS,isomer #20C[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3472.7Semi standard non polar33892256
Glucosinalbin,3TMS,isomer #3C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C3530.2Semi standard non polar33892256
Glucosinalbin,3TMS,isomer #4C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O3531.7Semi standard non polar33892256
Glucosinalbin,3TMS,isomer #5C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3483.2Semi standard non polar33892256
Glucosinalbin,3TMS,isomer #6C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3472.3Semi standard non polar33892256
Glucosinalbin,3TMS,isomer #7C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3474.1Semi standard non polar33892256
Glucosinalbin,3TMS,isomer #8C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3481.2Semi standard non polar33892256
Glucosinalbin,3TMS,isomer #9C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3455.7Semi standard non polar33892256
Glucosinalbin,4TMS,isomer #1C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3483.7Semi standard non polar33892256
Glucosinalbin,4TMS,isomer #10C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3436.3Semi standard non polar33892256
Glucosinalbin,4TMS,isomer #11C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C13492.0Semi standard non polar33892256
Glucosinalbin,4TMS,isomer #12C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C13471.7Semi standard non polar33892256
Glucosinalbin,4TMS,isomer #13C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C13469.0Semi standard non polar33892256
Glucosinalbin,4TMS,isomer #14C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C13459.8Semi standard non polar33892256
Glucosinalbin,4TMS,isomer #15C[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3425.4Semi standard non polar33892256
Glucosinalbin,4TMS,isomer #2C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3462.1Semi standard non polar33892256
Glucosinalbin,4TMS,isomer #3C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3456.8Semi standard non polar33892256
Glucosinalbin,4TMS,isomer #4C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3488.0Semi standard non polar33892256
Glucosinalbin,4TMS,isomer #5C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3463.7Semi standard non polar33892256
Glucosinalbin,4TMS,isomer #6C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3452.9Semi standard non polar33892256
Glucosinalbin,4TMS,isomer #7C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3444.2Semi standard non polar33892256
Glucosinalbin,4TMS,isomer #8C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3429.3Semi standard non polar33892256
Glucosinalbin,4TMS,isomer #9C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3416.3Semi standard non polar33892256
Glucosinalbin,5TMS,isomer #1C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3457.2Semi standard non polar33892256
Glucosinalbin,5TMS,isomer #2C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3440.2Semi standard non polar33892256
Glucosinalbin,5TMS,isomer #3C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3427.6Semi standard non polar33892256
Glucosinalbin,5TMS,isomer #4C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3438.9Semi standard non polar33892256
Glucosinalbin,5TMS,isomer #5C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3387.0Semi standard non polar33892256
Glucosinalbin,5TMS,isomer #6C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C13425.9Semi standard non polar33892256
Glucosinalbin,6TMS,isomer #1C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3409.6Semi standard non polar33892256
Glucosinalbin,6TMS,isomer #1C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3663.2Standard non polar33892256
Glucosinalbin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O)C(O)C1O3915.9Semi standard non polar33892256
Glucosinalbin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O)C=C13991.2Semi standard non polar33892256
Glucosinalbin,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)OC(CO)C(O)C1O3888.0Semi standard non polar33892256
Glucosinalbin,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C1O3884.6Semi standard non polar33892256
Glucosinalbin,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O)C1O3887.7Semi standard non polar33892256
Glucosinalbin,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OS(=O)(=O)ON=C(CC1=CC=C(O)C=C1)SC1OC(CO)C(O)C(O)C1O3967.4Semi standard non polar33892256
Glucosinalbin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NOS(=O)(=O)O)C(O)C(O)C1O4094.3Semi standard non polar33892256
Glucosinalbin,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O3967.5Semi standard non polar33892256
Glucosinalbin,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1C(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C3980.6Semi standard non polar33892256
Glucosinalbin,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1C(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O4010.2Semi standard non polar33892256
Glucosinalbin,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C3982.5Semi standard non polar33892256
Glucosinalbin,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1O3999.6Semi standard non polar33892256
Glucosinalbin,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C1O4005.4Semi standard non polar33892256
Glucosinalbin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3961.9Semi standard non polar33892256
Glucosinalbin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3974.8Semi standard non polar33892256
Glucosinalbin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3974.8Semi standard non polar33892256
Glucosinalbin,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4027.1Semi standard non polar33892256
Glucosinalbin,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C14084.8Semi standard non polar33892256
Glucosinalbin,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C14093.2Semi standard non polar33892256
Glucosinalbin,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C14084.6Semi standard non polar33892256
Glucosinalbin,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC2OC(CO)C(O)C(O)C2O)C=C14159.0Semi standard non polar33892256
Glucosinalbin,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4156.6Semi standard non polar33892256
Glucosinalbin,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4052.5Semi standard non polar33892256
Glucosinalbin,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C14201.4Semi standard non polar33892256
Glucosinalbin,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C14178.8Semi standard non polar33892256
Glucosinalbin,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C14220.0Semi standard non polar33892256
Glucosinalbin,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C14181.3Semi standard non polar33892256
Glucosinalbin,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C14230.1Semi standard non polar33892256
Glucosinalbin,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C14221.8Semi standard non polar33892256
Glucosinalbin,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3989.8Semi standard non polar33892256
Glucosinalbin,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4024.8Semi standard non polar33892256
Glucosinalbin,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1C(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C4024.3Semi standard non polar33892256
Glucosinalbin,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NOS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4214.6Semi standard non polar33892256
Glucosinalbin,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4043.1Semi standard non polar33892256
Glucosinalbin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NOS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4176.1Semi standard non polar33892256
Glucosinalbin,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4225.1Semi standard non polar33892256
Glucosinalbin,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4006.4Semi standard non polar33892256
Glucosinalbin,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3994.3Semi standard non polar33892256
Glucosinalbin,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4036.2Semi standard non polar33892256
Glucosinalbin,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4020.1Semi standard non polar33892256
Glucosinalbin,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4049.5Semi standard non polar33892256
Glucosinalbin,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4313.0Semi standard non polar33892256
Glucosinalbin,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[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)C4165.3Semi standard non polar33892256
Glucosinalbin,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(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=C14296.5Semi standard non polar33892256
Glucosinalbin,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C14337.6Semi standard non polar33892256
Glucosinalbin,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C14324.2Semi standard non polar33892256
Glucosinalbin,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C14320.9Semi standard non polar33892256
Glucosinalbin,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4111.1Semi standard non polar33892256
Glucosinalbin,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4292.0Semi standard non polar33892256
Glucosinalbin,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4323.3Semi standard non polar33892256
Glucosinalbin,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NOS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4338.7Semi standard non polar33892256
Glucosinalbin,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4358.8Semi standard non polar33892256
Glucosinalbin,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4343.3Semi standard non polar33892256
Glucosinalbin,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)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)C4078.7Semi standard non polar33892256
Glucosinalbin,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[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)C1O4149.0Semi standard non polar33892256
Glucosinalbin,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[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)C4137.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Glucosinalbin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucosinalbin 6V, Positive-QTOFsplash10-00dj-7110900000-e18864c3524d872222f52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucosinalbin 6V, Positive-QTOFsplash10-0002-9200000000-f5a5186eb0129e6b68932021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucosinalbin 6V, Positive-QTOFsplash10-0002-9000000000-1155b51cdcd4f9daa3b52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucosinalbin 6V, Positive-QTOFsplash10-00dj-8110900000-69c5a72d5893fc7f94982021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucosinalbin 6V, Positive-QTOFsplash10-0002-9000000000-9793c630b1636c1b46f82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucosinalbin 6V, Positive-QTOFsplash10-00dj-8100900000-a8173f129b9390d843a82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucosinalbin 6V, Negative-QTOFsplash10-00dj-8110900000-91e65964bdf4096588032021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucosinalbin 6V, Positive-QTOFsplash10-00di-1000900000-984679722037216c14152021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucosinalbin 6V, Positive-QTOFsplash10-00di-1000900000-be158146df95ea2829942021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucosinalbin 6V, Positive-QTOFsplash10-0002-9000000000-36f6687358d1128f388c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucosinalbin 6V, Positive-QTOFsplash10-0002-9100000000-08552d0d22ebbf9386262021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucosinalbin 6V, Positive-QTOFsplash10-00di-1000900000-a6035164bc5364aa8ef32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucosinalbin 6V, Positive-QTOFsplash10-00dj-8110900000-8a050b6a28791e9a6b362021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucosinalbin 6V, Positive-QTOFsplash10-0002-9100000000-5471b75e467ea808049c2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucosinalbin 10V, Positive-QTOFsplash10-0bvj-0930700000-4954c2fb8c1cf48e6a982019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucosinalbin 20V, Positive-QTOFsplash10-03di-0954000000-c0c9389d02059c35c3b32019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucosinalbin 40V, Positive-QTOFsplash10-0a4i-9700000000-aa0b92e576eea6040c962019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucosinalbin 10V, Negative-QTOFsplash10-03di-1291100000-68b2a830f9a25466cad72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucosinalbin 20V, Negative-QTOFsplash10-003r-5950000000-3db76b9c20ed4ed8d0502019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucosinalbin 40V, Negative-QTOFsplash10-01si-4920000000-3e84581373ca04b09e892019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucosinalbin 10V, Positive-QTOFsplash10-004i-0000900000-a13fe9f8ae09f834a39a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucosinalbin 20V, Positive-QTOFsplash10-056r-0418900000-19a7d61d629e1144846d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucosinalbin 40V, Positive-QTOFsplash10-0a59-3921000000-9c289cc3344f0ef5e5e82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucosinalbin 10V, Negative-QTOFsplash10-00di-0200900000-47fceaccdfc8019570bf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucosinalbin 20V, Negative-QTOFsplash10-0ik9-2921000000-42977e86ca67efe82b032021-09-22Wishart 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 IDNot Available
KNApSAcK IDC00007805
Chemspider ID367920
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound415565
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.. .