Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:43:06 UTC
Update Date2022-03-07 02:55:45 UTC
HMDB IDHMDB0038403
Secondary Accession Numbers
  • HMDB38403
Metabolite Identification
Common NameGlucoerucin
DescriptionGlucoerucin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Outside of the human body, glucoerucin has been detected, but not quantified in, several different foods, such as cabbages and Brassicas. This could make glucoerucin a potential biomarker for the consumption of these foods. Glucoerucin is isolated from the seeds of salad rocket (Eruca sativa) and Brussels sprouts (Brassica oleracea var. gemmifera).
Structure
Data?1594160070
Synonyms
ValueSource
4-Methylthiobutyl glucosinolateChEBI
4-Methylthiobutyl glucosinolic acidGenerator
4-(Methylsulfanyl) butyl glucosinolateHMDB
4-(Methylsulfanyl)butyl-glucosinolateHMDB
GlucoerusinHMDB
GlucoerucinHMDB
Chemical FormulaC12H23NO9S3
Average Molecular Weight421.49
Monoisotopic Molecular Weight421.053494847
IUPAC Name{[(Z)-[5-(methylsulfanyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene]amino]oxy}sulfonic acid
Traditional Name[(Z)-[5-(methylsulfanyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene]amino]oxysulfonic acid
CAS Registry Number21973-56-8
SMILES
CSCCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS(O)(=O)=O
InChI Identifier
InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1
InChI KeyGKUMMDFLKGFCKH-AHMUMSBHSA-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
  • Thioether
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Dialkylthioether
  • Alcohol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Primary alcohol
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Organonitrogen 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 Point153 - 154 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility492000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.06 g/LALOGPS
logP-1.3ALOGPS
logP-2.2ChemAxon
logS-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 Count10ChemAxon
Refractivity91.86 m³·mol⁻¹ChemAxon
Polarizability40.12 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]+194.78430932474
DeepCCS[M-H]-192.38830932474
DeepCCS[M-2H]-225.28930932474
DeepCCS[M+Na]+200.69730932474
AllCCS[M+H]+189.532859911
AllCCS[M+H-H2O]+187.432859911
AllCCS[M+NH4]+191.432859911
AllCCS[M+Na]+191.932859911
AllCCS[M-H]-182.432859911
AllCCS[M+Na-2H]-183.132859911
AllCCS[M+HCOO]-184.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
GlucoerucinCSCCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS(O)(=O)=O5111.0Standard polar33892256
GlucoerucinCSCCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS(O)(=O)=O2837.3Standard non polar33892256
GlucoerucinCSCCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS(O)(=O)=O3381.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Glucoerucin,1TMS,isomer #1CSCCCC/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]1O3133.7Semi standard non polar33892256
Glucoerucin,1TMS,isomer #2CSCCCC/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]1O3126.8Semi standard non polar33892256
Glucoerucin,1TMS,isomer #3CSCCCC/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]1O3141.5Semi standard non polar33892256
Glucoerucin,1TMS,isomer #4CSCCCC/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)C3147.1Semi standard non polar33892256
Glucoerucin,1TMS,isomer #5CSCCCC/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]1O3166.6Semi standard non polar33892256
Glucoerucin,2TMS,isomer #1CSCCCC/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]1O3051.6Semi standard non polar33892256
Glucoerucin,2TMS,isomer #10CSCCCC/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)C3102.4Semi standard non polar33892256
Glucoerucin,2TMS,isomer #2CSCCCC/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]1O3067.1Semi standard non polar33892256
Glucoerucin,2TMS,isomer #3CSCCCC/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)C3062.2Semi standard non polar33892256
Glucoerucin,2TMS,isomer #4CSCCCC/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]1O3080.0Semi standard non polar33892256
Glucoerucin,2TMS,isomer #5CSCCCC/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]1O3076.5Semi standard non polar33892256
Glucoerucin,2TMS,isomer #6CSCCCC/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)C3078.4Semi standard non polar33892256
Glucoerucin,2TMS,isomer #7CSCCCC/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]1O3076.0Semi standard non polar33892256
Glucoerucin,2TMS,isomer #8CSCCCC/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)C3095.9Semi standard non polar33892256
Glucoerucin,2TMS,isomer #9CSCCCC/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]1O3089.0Semi standard non polar33892256
Glucoerucin,3TMS,isomer #1CSCCCC/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]1O3039.9Semi standard non polar33892256
Glucoerucin,3TMS,isomer #10CSCCCC/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)C3079.0Semi standard non polar33892256
Glucoerucin,3TMS,isomer #2CSCCCC/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)C3038.1Semi standard non polar33892256
Glucoerucin,3TMS,isomer #3CSCCCC/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]1O3022.4Semi standard non polar33892256
Glucoerucin,3TMS,isomer #4CSCCCC/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)C3046.9Semi standard non polar33892256
Glucoerucin,3TMS,isomer #5CSCCCC/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]1O3049.6Semi standard non polar33892256
Glucoerucin,3TMS,isomer #6CSCCCC/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)C3035.9Semi standard non polar33892256
Glucoerucin,3TMS,isomer #7CSCCCC/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)C3063.9Semi standard non polar33892256
Glucoerucin,3TMS,isomer #8CSCCCC/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]1O3058.4Semi standard non polar33892256
Glucoerucin,3TMS,isomer #9CSCCCC/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)C3066.8Semi standard non polar33892256
Glucoerucin,4TMS,isomer #1CSCCCC/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)C3022.9Semi standard non polar33892256
Glucoerucin,4TMS,isomer #2CSCCCC/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]1O3039.6Semi standard non polar33892256
Glucoerucin,4TMS,isomer #3CSCCCC/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)C3032.5Semi standard non polar33892256
Glucoerucin,4TMS,isomer #4CSCCCC/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)C3046.0Semi standard non polar33892256
Glucoerucin,4TMS,isomer #5CSCCCC/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)C3053.4Semi standard non polar33892256
Glucoerucin,5TMS,isomer #1CSCCCC/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)C3027.9Semi standard non polar33892256
Glucoerucin,5TMS,isomer #1CSCCCC/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)C3656.2Standard non polar33892256
Glucoerucin,1TBDMS,isomer #1CSCCCC/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]1O3379.8Semi standard non polar33892256
Glucoerucin,1TBDMS,isomer #2CSCCCC/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]1O3367.7Semi standard non polar33892256
Glucoerucin,1TBDMS,isomer #3CSCCCC/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]1O3379.3Semi standard non polar33892256
Glucoerucin,1TBDMS,isomer #4CSCCCC/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)C3383.6Semi standard non polar33892256
Glucoerucin,1TBDMS,isomer #5CSCCCC/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]1O3414.4Semi standard non polar33892256
Glucoerucin,2TBDMS,isomer #1CSCCCC/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]1O3522.3Semi standard non polar33892256
Glucoerucin,2TBDMS,isomer #10CSCCCC/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)C3566.5Semi standard non polar33892256
Glucoerucin,2TBDMS,isomer #2CSCCCC/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]1O3535.5Semi standard non polar33892256
Glucoerucin,2TBDMS,isomer #3CSCCCC/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)C3539.5Semi standard non polar33892256
Glucoerucin,2TBDMS,isomer #4CSCCCC/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]1O3571.1Semi standard non polar33892256
Glucoerucin,2TBDMS,isomer #5CSCCCC/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]1O3511.6Semi standard non polar33892256
Glucoerucin,2TBDMS,isomer #6CSCCCC/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)C3521.4Semi standard non polar33892256
Glucoerucin,2TBDMS,isomer #7CSCCCC/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]1O3537.4Semi standard non polar33892256
Glucoerucin,2TBDMS,isomer #8CSCCCC/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)C3533.8Semi standard non polar33892256
Glucoerucin,2TBDMS,isomer #9CSCCCC/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]1O3548.4Semi standard non polar33892256
Glucoerucin,3TBDMS,isomer #1CSCCCC/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]1O3657.7Semi standard non polar33892256
Glucoerucin,3TBDMS,isomer #10CSCCCC/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)C3674.8Semi standard non polar33892256
Glucoerucin,3TBDMS,isomer #2CSCCCC/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)C3652.0Semi standard non polar33892256
Glucoerucin,3TBDMS,isomer #3CSCCCC/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]1O3677.6Semi standard non polar33892256
Glucoerucin,3TBDMS,isomer #4CSCCCC/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)C3670.5Semi standard non polar33892256
Glucoerucin,3TBDMS,isomer #5CSCCCC/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]1O3690.0Semi standard non polar33892256
Glucoerucin,3TBDMS,isomer #6CSCCCC/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)C3705.3Semi standard non polar33892256
Glucoerucin,3TBDMS,isomer #7CSCCCC/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)C3641.3Semi standard non polar33892256
Glucoerucin,3TBDMS,isomer #8CSCCCC/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]1O3643.6Semi standard non polar33892256
Glucoerucin,3TBDMS,isomer #9CSCCCC/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)C3662.8Semi standard non polar33892256
Glucoerucin,4TBDMS,isomer #1CSCCCC/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)C3796.1Semi standard non polar33892256
Glucoerucin,4TBDMS,isomer #2CSCCCC/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]1O3827.1Semi standard non polar33892256
Glucoerucin,4TBDMS,isomer #3CSCCCC/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)C3825.1Semi standard non polar33892256
Glucoerucin,4TBDMS,isomer #4CSCCCC/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)C3840.9Semi standard non polar33892256
Glucoerucin,4TBDMS,isomer #5CSCCCC/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)C3814.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Glucoerucin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucoerucin 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 - Glucoerucin 10V, Negative-QTOFsplash10-00di-0010900000-1b8ba061fa280265c1c92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucoerucin 20V, Negative-QTOFsplash10-0ab9-7393600000-a14da0eb50403d4dcef82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucoerucin 40V, Negative-QTOFsplash10-03di-6920000000-0f7665013277febe8fb12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucoerucin 10V, Positive-QTOFsplash10-00di-0010900000-5ddb27935fa2bb76f6be2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucoerucin 20V, Positive-QTOFsplash10-00di-0519700000-dd337e43f3748e602ef22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucoerucin 40V, Positive-QTOFsplash10-0nmi-6955000000-e5f3afaae29b028a4f0b2021-09-23Wishart 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 IDFDB017755
KNApSAcK IDC00007344
Chemspider ID5020505
KEGG Compound IDC08409
BioCyc IDCPDQT-281
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6537200
PDB IDNot Available
ChEBI ID79325
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1868011
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.. .