Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:44:36 UTC
Update Date2022-03-07 02:55:46 UTC
HMDB IDHMDB0038427
Secondary Accession Numbers
  • HMDB38427
Metabolite Identification
Common NameGluconapin
DescriptionGluconapin, also known as 3-butenyl glucosinolate, belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Gluconapin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, gluconapin has been detected, but not quantified in, several different foods, such as horseradish, swedes, cabbages, and Chinese mustards. This could make gluconapin a potential biomarker for the consumption of these foods. Gluconapin is isolated from rapeseeds and many other Brassica species.
Structure
Data?1589309248
Synonyms
ValueSource
But-3-enylglucosinolic acidHMDB
3-Butenyl glucosinolateHMDB
3-Butenyl isothiocyanate glucosinolateHMDB
3-ButenylglucosinolateHMDB
4-Isothiocyanato-1-butene glucosinolateHMDB
GluconapinHMDB
Chemical FormulaC11H19NO9S2
Average Molecular Weight373.39
Monoisotopic Molecular Weight373.050123544
IUPAC Name{[(E)-(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino]oxy}sulfonic acid
Traditional Name[(E)-(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino]oxysulfonic acid
CAS Registry Number19041-09-9
SMILES
OC[C@H]1O[C@@H](S\C(CCC=C)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/b12-7+/t6-,8-,9+,10-,11+/m1/s1
InChI KeyPLYQBXHVYUJNQB-BZVDQRPCSA-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
  • Oxane
  • Monothioacetal
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Polyol
  • Oxacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Alcohol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organic oxide
  • Primary alcohol
  • Organic nitrogen compound
  • Organopnictogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point125 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility14.9 g/LALOGPS
logP-1.6ALOGPS
logP-2.7ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)-3.6ChemAxon
pKa (Strongest Basic)-0.33ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area166.11 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity79.3 m³·mol⁻¹ChemAxon
Polarizability33.91 ųChemAxon
Number of Rings1ChemAxon
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]+175.27230932474
DeepCCS[M-H]-172.91430932474
DeepCCS[M-2H]-206.27430932474
DeepCCS[M+Na]+182.10630932474
AllCCS[M+H]+181.532859911
AllCCS[M+H-H2O]+179.032859911
AllCCS[M+NH4]+183.932859911
AllCCS[M+Na]+184.632859911
AllCCS[M-H]-173.832859911
AllCCS[M+Na-2H]-174.232859911
AllCCS[M+HCOO]-174.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
GluconapinOC[C@H]1O[C@@H](S\C(CCC=C)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O4474.4Standard polar33892256
GluconapinOC[C@H]1O[C@@H](S\C(CCC=C)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O2352.2Standard non polar33892256
GluconapinOC[C@H]1O[C@@H](S\C(CCC=C)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O2925.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Gluconapin,1TMS,isomer #1C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O2742.8Semi standard non polar33892256
Gluconapin,1TMS,isomer #2C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C2761.3Semi standard non polar33892256
Gluconapin,1TMS,isomer #3C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O2761.4Semi standard non polar33892256
Gluconapin,1TMS,isomer #4C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O2730.4Semi standard non polar33892256
Gluconapin,1TMS,isomer #5C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O2782.4Semi standard non polar33892256
Gluconapin,2TMS,isomer #1C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O2662.2Semi standard non polar33892256
Gluconapin,2TMS,isomer #10C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O2688.4Semi standard non polar33892256
Gluconapin,2TMS,isomer #2C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O2686.1Semi standard non polar33892256
Gluconapin,2TMS,isomer #3C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C2682.1Semi standard non polar33892256
Gluconapin,2TMS,isomer #4C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O2698.3Semi standard non polar33892256
Gluconapin,2TMS,isomer #5C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C2678.0Semi standard non polar33892256
Gluconapin,2TMS,isomer #6C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2709.1Semi standard non polar33892256
Gluconapin,2TMS,isomer #7C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C2712.3Semi standard non polar33892256
Gluconapin,2TMS,isomer #8C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O2688.9Semi standard non polar33892256
Gluconapin,2TMS,isomer #9C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O2702.5Semi standard non polar33892256
Gluconapin,3TMS,isomer #1C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O2666.8Semi standard non polar33892256
Gluconapin,3TMS,isomer #10C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O2669.3Semi standard non polar33892256
Gluconapin,3TMS,isomer #2C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C2653.4Semi standard non polar33892256
Gluconapin,3TMS,isomer #3C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O2638.3Semi standard non polar33892256
Gluconapin,3TMS,isomer #4C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2674.0Semi standard non polar33892256
Gluconapin,3TMS,isomer #5C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O2669.1Semi standard non polar33892256
Gluconapin,3TMS,isomer #6C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C2648.9Semi standard non polar33892256
Gluconapin,3TMS,isomer #7C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2684.1Semi standard non polar33892256
Gluconapin,3TMS,isomer #8C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C2666.3Semi standard non polar33892256
Gluconapin,3TMS,isomer #9C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2689.8Semi standard non polar33892256
Gluconapin,4TMS,isomer #1C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2665.3Semi standard non polar33892256
Gluconapin,4TMS,isomer #2C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O2666.8Semi standard non polar33892256
Gluconapin,4TMS,isomer #3C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C2650.2Semi standard non polar33892256
Gluconapin,4TMS,isomer #4C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2672.0Semi standard non polar33892256
Gluconapin,4TMS,isomer #5C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2672.6Semi standard non polar33892256
Gluconapin,5TMS,isomer #1C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2674.9Semi standard non polar33892256
Gluconapin,5TMS,isomer #1C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3276.6Standard non polar33892256
Gluconapin,1TBDMS,isomer #1C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O2979.3Semi standard non polar33892256
Gluconapin,1TBDMS,isomer #2C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2984.9Semi standard non polar33892256
Gluconapin,1TBDMS,isomer #3C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O2980.4Semi standard non polar33892256
Gluconapin,1TBDMS,isomer #4C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O2961.7Semi standard non polar33892256
Gluconapin,1TBDMS,isomer #5C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O3015.1Semi standard non polar33892256
Gluconapin,2TBDMS,isomer #1C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3126.5Semi standard non polar33892256
Gluconapin,2TBDMS,isomer #10C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3150.6Semi standard non polar33892256
Gluconapin,2TBDMS,isomer #2C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3146.4Semi standard non polar33892256
Gluconapin,2TBDMS,isomer #3C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3153.6Semi standard non polar33892256
Gluconapin,2TBDMS,isomer #4C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O3177.5Semi standard non polar33892256
Gluconapin,2TBDMS,isomer #5C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3128.0Semi standard non polar33892256
Gluconapin,2TBDMS,isomer #6C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3145.9Semi standard non polar33892256
Gluconapin,2TBDMS,isomer #7C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3182.1Semi standard non polar33892256
Gluconapin,2TBDMS,isomer #8C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3129.3Semi standard non polar33892256
Gluconapin,2TBDMS,isomer #9C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3171.1Semi standard non polar33892256
Gluconapin,3TBDMS,isomer #1C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3272.7Semi standard non polar33892256
Gluconapin,3TBDMS,isomer #10C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3278.9Semi standard non polar33892256
Gluconapin,3TBDMS,isomer #2C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3253.7Semi standard non polar33892256
Gluconapin,3TBDMS,isomer #3C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3295.0Semi standard non polar33892256
Gluconapin,3TBDMS,isomer #4C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3283.2Semi standard non polar33892256
Gluconapin,3TBDMS,isomer #5C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3310.1Semi standard non polar33892256
Gluconapin,3TBDMS,isomer #6C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3324.2Semi standard non polar33892256
Gluconapin,3TBDMS,isomer #7C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3261.5Semi standard non polar33892256
Gluconapin,3TBDMS,isomer #8C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3287.5Semi standard non polar33892256
Gluconapin,3TBDMS,isomer #9C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3302.8Semi standard non polar33892256
Gluconapin,4TBDMS,isomer #1C=CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3407.5Semi standard non polar33892256
Gluconapin,4TBDMS,isomer #2C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3457.9Semi standard non polar33892256
Gluconapin,4TBDMS,isomer #3C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3446.7Semi standard non polar33892256
Gluconapin,4TBDMS,isomer #4C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3472.5Semi standard non polar33892256
Gluconapin,4TBDMS,isomer #5C=CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3434.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Gluconapin 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 - Gluconapin 10V, Positive-QTOFsplash10-00di-0009000000-f30a2967e57b014782d22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gluconapin 20V, Positive-QTOFsplash10-05fr-1249000000-67827d4a361a52cb3b232021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gluconapin 40V, Positive-QTOFsplash10-03e9-9730000000-529717777ebf585fb47f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gluconapin 10V, Negative-QTOFsplash10-00di-0019000000-462bda7574f2b33dd45c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gluconapin 20V, Negative-QTOFsplash10-0a4i-3592000000-7ca318d0bc78aa27bac42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gluconapin 40V, Negative-QTOFsplash10-03ea-7900000000-19127b9bce8fdef0c9562021-09-22Wishart 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 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 IDFDB017785
KNApSAcK IDC00007586
Chemspider ID7827543
KEGG Compound IDC08415
BioCyc IDCPDQT-273
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9548620
PDB IDNot Available
ChEBI ID79319
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1868291
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.. .