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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:44:22 UTC
Update Date2022-03-07 02:55:46 UTC
HMDB IDHMDB0038423
Secondary Accession Numbers
  • HMDB38423
Metabolite Identification
Common NameGluconasturtiin
DescriptionGluconasturtiin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Gluconasturtiin is found, on average, in the highest concentration within broccolis (Brassica oleracea var. italica). Gluconasturtiin has also been detected, but not quantified in, several different foods, such as daikon radishes (Raphanus sativus var. longipinnatus), swedes (Brassica napus), capers (Capparis spinosa), chinese mustards (Brassica juncea), and brussel sprouts (Brassica oleracea var. gemmifera). This could make gluconasturtiin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gluconasturtiin.
Structure
Data?1563863195
Synonyms
ValueSource
1-thio-b-D-Glucopyranose 1-[N-(sulfooxy)benzenepropanimidate], 9ciHMDB
2-PhenylethylglucosinolateHMDB
GluconasturiinHMDB
Phenethyl glucosinolateHMDB
{[(e)-(3-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonateGenerator
{[(e)-(3-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}propylidene)amino]oxy}sulphonateGenerator
{[(e)-(3-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}propylidene)amino]oxy}sulphonic acidGenerator
GluconasturtiinMeSH
2-Phenylethyl glucosinolateMeSH
PhenethylglucosinolateMeSH
1-S-((1E)-3-Phenyl-N-(sulfooxy)propanimidoyl)-1-thio-beta-D-glucopyranoseMeSH
Chemical FormulaC15H21NO9S2
Average Molecular Weight423.459
Monoisotopic Molecular Weight423.065772655
IUPAC Name{[(E)-(3-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonic acid
Traditional Name[(E)-(3-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxysulfonic acid
CAS Registry Number499-30-9
SMILES
OCC1OC(S\C(CCC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+
InChI KeyCKIJIGYDFNXSET-LFIBNONCSA-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
  • Monocyclic benzene moiety
  • Oxane
  • Benzenoid
  • Monothioacetal
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Sulfenyl compound
  • Polyol
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organic oxide
  • Organosulfur compound
  • Organonitrogen compound
  • Alcohol
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point171 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.01 g/LALOGPS
logP-1.2ALOGPS
logP-1.7ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)-3.5ChemAxon
pKa (Strongest Basic)-0.22ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area166.11 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity94.75 m³·mol⁻¹ChemAxon
Polarizability40.17 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
DeepCCS[M+H]+184.92130932474
DeepCCS[M-H]-182.48630932474
DeepCCS[M-2H]-216.86430932474
DeepCCS[M+Na]+193.0330932474
AllCCS[M+H]+192.932859911
AllCCS[M+H-H2O]+190.532859911
AllCCS[M+NH4]+195.032859911
AllCCS[M+Na]+195.732859911
AllCCS[M-H]-185.632859911
AllCCS[M+Na-2H]-186.132859911
AllCCS[M+HCOO]-186.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
GluconasturtiinOCC1OC(S\C(CCC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O5474.2Standard polar33892256
GluconasturtiinOCC1OC(S\C(CCC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O2607.0Standard non polar33892256
GluconasturtiinOCC1OC(S\C(CCC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O3589.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Gluconasturtiin,1TMS,isomer #1C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O3450.1Semi standard non polar33892256
Gluconasturtiin,1TMS,isomer #2C[Si](C)(C)OC1C(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)OC(CO)C(O)C1O3427.9Semi standard non polar33892256
Gluconasturtiin,1TMS,isomer #3C[Si](C)(C)OC1C(O)C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C1O3411.7Semi standard non polar33892256
Gluconasturtiin,1TMS,isomer #4C[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C1O3420.3Semi standard non polar33892256
Gluconasturtiin,1TMS,isomer #5C[Si](C)(C)OS(=O)(=O)O/N=C(\CCC1=CC=CC=C1)SC1OC(CO)C(O)C(O)C1O3472.0Semi standard non polar33892256
Gluconasturtiin,2TMS,isomer #1C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O3333.9Semi standard non polar33892256
Gluconasturtiin,2TMS,isomer #10C[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C1O3334.8Semi standard non polar33892256
Gluconasturtiin,2TMS,isomer #2C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O3333.0Semi standard non polar33892256
Gluconasturtiin,2TMS,isomer #3C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C3341.1Semi standard non polar33892256
Gluconasturtiin,2TMS,isomer #4C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O3343.0Semi standard non polar33892256
Gluconasturtiin,2TMS,isomer #5C[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C1O3327.3Semi standard non polar33892256
Gluconasturtiin,2TMS,isomer #6C[Si](C)(C)OC1C(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)OC(CO)C(O)C1O[Si](C)(C)C3347.1Semi standard non polar33892256
Gluconasturtiin,2TMS,isomer #7C[Si](C)(C)OC1C(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)OC(CO)C(O)C1O3333.0Semi standard non polar33892256
Gluconasturtiin,2TMS,isomer #8C[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C1O[Si](C)(C)C3356.4Semi standard non polar33892256
Gluconasturtiin,2TMS,isomer #9C[Si](C)(C)OC1C(O)C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C1O3319.1Semi standard non polar33892256
Gluconasturtiin,3TMS,isomer #1C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3280.2Semi standard non polar33892256
Gluconasturtiin,3TMS,isomer #10C[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3254.5Semi standard non polar33892256
Gluconasturtiin,3TMS,isomer #2C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3267.6Semi standard non polar33892256
Gluconasturtiin,3TMS,isomer #3C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3250.1Semi standard non polar33892256
Gluconasturtiin,3TMS,isomer #4C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3289.5Semi standard non polar33892256
Gluconasturtiin,3TMS,isomer #5C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3265.4Semi standard non polar33892256
Gluconasturtiin,3TMS,isomer #6C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3258.7Semi standard non polar33892256
Gluconasturtiin,3TMS,isomer #7C[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3284.2Semi standard non polar33892256
Gluconasturtiin,3TMS,isomer #8C[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3251.0Semi standard non polar33892256
Gluconasturtiin,3TMS,isomer #9C[Si](C)(C)OC1C(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C3241.7Semi standard non polar33892256
Gluconasturtiin,4TMS,isomer #1C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3254.8Semi standard non polar33892256
Gluconasturtiin,4TMS,isomer #2C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3225.3Semi standard non polar33892256
Gluconasturtiin,4TMS,isomer #3C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3222.6Semi standard non polar33892256
Gluconasturtiin,4TMS,isomer #4C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3226.3Semi standard non polar33892256
Gluconasturtiin,4TMS,isomer #5C[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3204.7Semi standard non polar33892256
Gluconasturtiin,5TMS,isomer #1C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3204.0Semi standard non polar33892256
Gluconasturtiin,5TMS,isomer #1C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3515.4Standard non polar33892256
Gluconasturtiin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O3673.6Semi standard non polar33892256
Gluconasturtiin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)OC(CO)C(O)C1O3666.6Semi standard non polar33892256
Gluconasturtiin,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C1O3658.1Semi standard non polar33892256
Gluconasturtiin,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C1O3657.4Semi standard non polar33892256
Gluconasturtiin,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OS(=O)(=O)O/N=C(\CCC1=CC=CC=C1)SC1OC(CO)C(O)C(O)C1O3693.4Semi standard non polar33892256
Gluconasturtiin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3724.3Semi standard non polar33892256
Gluconasturtiin,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C1O3758.5Semi standard non polar33892256
Gluconasturtiin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3730.6Semi standard non polar33892256
Gluconasturtiin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3729.8Semi standard non polar33892256
Gluconasturtiin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3762.8Semi standard non polar33892256
Gluconasturtiin,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O3737.0Semi standard non polar33892256
Gluconasturtiin,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C3743.6Semi standard non polar33892256
Gluconasturtiin,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1C(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O3758.3Semi standard non polar33892256
Gluconasturtiin,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C3758.2Semi standard non polar33892256
Gluconasturtiin,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1O3758.0Semi standard non polar33892256
Gluconasturtiin,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3829.1Semi standard non polar33892256
Gluconasturtiin,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3859.6Semi standard non polar33892256
Gluconasturtiin,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3817.6Semi standard non polar33892256
Gluconasturtiin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3843.0Semi standard non polar33892256
Gluconasturtiin,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3841.2Semi standard non polar33892256
Gluconasturtiin,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3868.7Semi standard non polar33892256
Gluconasturtiin,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3858.6Semi standard non polar33892256
Gluconasturtiin,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3841.1Semi standard non polar33892256
Gluconasturtiin,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3844.2Semi standard non polar33892256
Gluconasturtiin,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1C(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C3842.1Semi standard non polar33892256
Gluconasturtiin,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=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)C3957.5Semi standard non polar33892256
Gluconasturtiin,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=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)C1O3991.0Semi standard non polar33892256
Gluconasturtiin,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=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)C3985.1Semi standard non polar33892256
Gluconasturtiin,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=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)C4008.8Semi standard non polar33892256
Gluconasturtiin,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=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)C3966.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Gluconasturtiin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pi3-9604200000-ef81c2cd7ddbd51208932017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gluconasturtiin GC-MS (3 TMS) - 70eV, Positivesplash10-0fmi-6672029000-8dfd1d3110523b7f68852017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gluconasturtiin 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 - Gluconasturtiin 10V, Positive-QTOFsplash10-0c01-0951800000-89e96ef98e36fa97e4e12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gluconasturtiin 20V, Positive-QTOFsplash10-03di-0964000000-d7d79c02fae291eebf632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gluconasturtiin 40V, Positive-QTOFsplash10-0a4i-9710000000-6e01212b33e7d73209512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gluconasturtiin 10V, Negative-QTOFsplash10-03di-3290000000-1c4af643d3eb3bb3eddb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gluconasturtiin 20V, Negative-QTOFsplash10-0200-6960000000-5991165e8a92735003962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gluconasturtiin 40V, Negative-QTOFsplash10-020u-6930000000-1f2d7d49efbb9df3819c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gluconasturtiin 10V, Positive-QTOFsplash10-00di-0000900000-6503f40cf4595cf02efd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gluconasturtiin 20V, Positive-QTOFsplash10-05gi-0409700000-98eb0c4ca940633608ba2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gluconasturtiin 40V, Positive-QTOFsplash10-01q9-1902000000-ec13394913df150fca842021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gluconasturtiin 10V, Negative-QTOFsplash10-0229-0400900000-1b0df505798bdda7f1862021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gluconasturtiin 20V, Negative-QTOFsplash10-03di-3569200000-9621051ecad4c49f1f4d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gluconasturtiin 40V, Negative-QTOFsplash10-0udm-3900000000-0e86ffd829df6ea2dc462021-09-24Wishart 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 IDFDB017781
KNApSAcK IDC00007350
Chemspider ID35014579
KEGG Compound IDC08417
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkGluconasturtiin
METLIN IDNot Available
PubChem Compound15560248
PDB IDNot Available
ChEBI ID5413
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.. .