Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:43:33 UTC
Update Date2022-03-07 02:55:45 UTC
HMDB IDHMDB0038410
Secondary Accession Numbers
  • HMDB38410
Metabolite Identification
Common NameGlucohesperalin
DescriptionGlucohesperalin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Glucohesperalin has been detected, but not quantified in, fats and oils and wasabis (Wasabia japonica). This could make glucohesperalin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glucohesperalin.
Structure
Data?1563863193
Synonyms
ValueSource
6-(Methylsulfinyl)hexyl glucosinolateHMDB
6-Methylsulfinylhexyl glucosinolateHMDB
GlucohesperinHMDB
{[(e)-(7-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxy}sulfonateGenerator
{[(e)-(7-methanesulphinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}heptylidene)amino]oxy}sulphonateGenerator
{[(e)-(7-methanesulphinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}heptylidene)amino]oxy}sulphonic acidGenerator
Chemical FormulaC14H27NO10S3
Average Molecular Weight465.56
Monoisotopic Molecular Weight465.079708159
IUPAC Name{[(E)-(7-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxy}sulfonic acid
Traditional Name[(E)-(7-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxysulfonic acid
CAS Registry Number33049-17-1
SMILES
CS(=O)CCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O
InChI Identifier
InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/b15-10+
InChI KeyOOGAQHVYHLPICD-XNTDXEJSSA-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
  • Sulfoxide
  • Sulfinyl compound
  • Oxacycle
  • Polyol
  • Sulfenyl compound
  • Organoheterocyclic compound
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
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 Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility8.19 g/LALOGPS
logP-0.92ALOGPS
logP-3.7ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)-3.5ChemAxon
pKa (Strongest Basic)-0.32ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area183.18 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity102.82 m³·mol⁻¹ChemAxon
Polarizability45.83 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]+202.21430932474
DeepCCS[M-H]-199.66430932474
DeepCCS[M-2H]-232.97430932474
DeepCCS[M+Na]+209.35530932474
AllCCS[M+H]+199.332859911
AllCCS[M+H-H2O]+197.532859911
AllCCS[M+NH4]+200.932859911
AllCCS[M+Na]+201.332859911
AllCCS[M-H]-192.732859911
AllCCS[M+Na-2H]-193.532859911
AllCCS[M+HCOO]-194.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
GlucohesperalinCS(=O)CCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O5241.4Standard polar33892256
GlucohesperalinCS(=O)CCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O2988.7Standard non polar33892256
GlucohesperalinCS(=O)CCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O3661.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Glucohesperalin,1TMS,isomer #1CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O3648.8Semi standard non polar33892256
Glucohesperalin,1TMS,isomer #2CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O3624.1Semi standard non polar33892256
Glucohesperalin,1TMS,isomer #3CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O3622.7Semi standard non polar33892256
Glucohesperalin,1TMS,isomer #4CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C3634.4Semi standard non polar33892256
Glucohesperalin,1TMS,isomer #5CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O3698.2Semi standard non polar33892256
Glucohesperalin,2TMS,isomer #1CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3558.1Semi standard non polar33892256
Glucohesperalin,2TMS,isomer #10CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C3594.9Semi standard non polar33892256
Glucohesperalin,2TMS,isomer #2CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3557.9Semi standard non polar33892256
Glucohesperalin,2TMS,isomer #3CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3552.4Semi standard non polar33892256
Glucohesperalin,2TMS,isomer #4CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O3596.5Semi standard non polar33892256
Glucohesperalin,2TMS,isomer #5CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3576.6Semi standard non polar33892256
Glucohesperalin,2TMS,isomer #6CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3570.1Semi standard non polar33892256
Glucohesperalin,2TMS,isomer #7CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O3587.9Semi standard non polar33892256
Glucohesperalin,2TMS,isomer #8CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3567.6Semi standard non polar33892256
Glucohesperalin,2TMS,isomer #9CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O3578.4Semi standard non polar33892256
Glucohesperalin,3TMS,isomer #1CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3495.5Semi standard non polar33892256
Glucohesperalin,3TMS,isomer #10CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3498.0Semi standard non polar33892256
Glucohesperalin,3TMS,isomer #2CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3482.7Semi standard non polar33892256
Glucohesperalin,3TMS,isomer #3CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3497.6Semi standard non polar33892256
Glucohesperalin,3TMS,isomer #4CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3493.1Semi standard non polar33892256
Glucohesperalin,3TMS,isomer #5CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3516.1Semi standard non polar33892256
Glucohesperalin,3TMS,isomer #6CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3494.0Semi standard non polar33892256
Glucohesperalin,3TMS,isomer #7CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3501.1Semi standard non polar33892256
Glucohesperalin,3TMS,isomer #8CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3510.3Semi standard non polar33892256
Glucohesperalin,3TMS,isomer #9CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3506.6Semi standard non polar33892256
Glucohesperalin,4TMS,isomer #1CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3427.3Semi standard non polar33892256
Glucohesperalin,4TMS,isomer #2CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3451.9Semi standard non polar33892256
Glucohesperalin,4TMS,isomer #3CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3438.4Semi standard non polar33892256
Glucohesperalin,4TMS,isomer #4CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3450.6Semi standard non polar33892256
Glucohesperalin,4TMS,isomer #5CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3436.6Semi standard non polar33892256
Glucohesperalin,5TMS,isomer #1CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3376.9Semi standard non polar33892256
Glucohesperalin,5TMS,isomer #1CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4506.5Standard non polar33892256
Glucohesperalin,1TBDMS,isomer #1CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3882.4Semi standard non polar33892256
Glucohesperalin,1TBDMS,isomer #2CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3862.1Semi standard non polar33892256
Glucohesperalin,1TBDMS,isomer #3CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3865.7Semi standard non polar33892256
Glucohesperalin,1TBDMS,isomer #4CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3877.1Semi standard non polar33892256
Glucohesperalin,1TBDMS,isomer #5CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O)C1O3929.0Semi standard non polar33892256
Glucohesperalin,2TBDMS,isomer #1CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3956.9Semi standard non polar33892256
Glucohesperalin,2TBDMS,isomer #10CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4002.3Semi standard non polar33892256
Glucohesperalin,2TBDMS,isomer #2CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3979.0Semi standard non polar33892256
Glucohesperalin,2TBDMS,isomer #3CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3949.8Semi standard non polar33892256
Glucohesperalin,2TBDMS,isomer #4CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3999.2Semi standard non polar33892256
Glucohesperalin,2TBDMS,isomer #5CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3990.8Semi standard non polar33892256
Glucohesperalin,2TBDMS,isomer #6CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3984.8Semi standard non polar33892256
Glucohesperalin,2TBDMS,isomer #7CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3999.6Semi standard non polar33892256
Glucohesperalin,2TBDMS,isomer #8CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3982.5Semi standard non polar33892256
Glucohesperalin,2TBDMS,isomer #9CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4005.5Semi standard non polar33892256
Glucohesperalin,3TBDMS,isomer #1CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(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)C1O4108.1Semi standard non polar33892256
Glucohesperalin,3TBDMS,isomer #10CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4102.2Semi standard non polar33892256
Glucohesperalin,3TBDMS,isomer #2CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(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)C4082.4Semi standard non polar33892256
Glucohesperalin,3TBDMS,isomer #3CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4096.4Semi standard non polar33892256
Glucohesperalin,3TBDMS,isomer #4CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(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)C4095.2Semi standard non polar33892256
Glucohesperalin,3TBDMS,isomer #5CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4123.8Semi standard non polar33892256
Glucohesperalin,3TBDMS,isomer #6CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4082.9Semi standard non polar33892256
Glucohesperalin,3TBDMS,isomer #7CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(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)C4098.3Semi standard non polar33892256
Glucohesperalin,3TBDMS,isomer #8CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4118.0Semi standard non polar33892256
Glucohesperalin,3TBDMS,isomer #9CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4112.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Glucohesperalin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udj-9702600000-0a7bd66ccff2a6fdfd492017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucohesperalin GC-MS (3 TMS) - 70eV, Positivesplash10-014i-5584219000-e5d01896bdbccccb96202017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucohesperalin 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 - Glucohesperalin 10V, Positive-QTOFsplash10-0002-0814900000-a787a820d9c344b09fe12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucohesperalin 20V, Positive-QTOFsplash10-114r-0849000000-cfed2c8f64a9f35989332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucohesperalin 40V, Positive-QTOFsplash10-0a4v-9320000000-f7984fdc55b1b9cbb2182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucohesperalin 10V, Negative-QTOFsplash10-0ik9-9125100000-23d13447e9008804c0792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucohesperalin 20V, Negative-QTOFsplash10-03di-9100000000-561fdf7a0251d592b3722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucohesperalin 40V, Negative-QTOFsplash10-03di-9510000000-7f9c955b2f0cb4b7f8d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucohesperalin 10V, Positive-QTOFsplash10-014i-0000900000-9bec2ca8b1a60790af052021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucohesperalin 20V, Positive-QTOFsplash10-0udi-2026900000-fe1308b694217f581a4a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucohesperalin 40V, Positive-QTOFsplash10-0hi6-2079000000-37933342635a2ea626d02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucohesperalin 10V, Negative-QTOFsplash10-03di-5000900000-49ffb759be68b70ad9d42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucohesperalin 20V, Negative-QTOFsplash10-0w2i-9128700000-7e2fc453da6ddc83f9862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucohesperalin 40V, Negative-QTOFsplash10-01px-9340000000-5c5553c8095d68c8bef12021-09-22Wishart 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 IDFDB017764
KNApSAcK IDC00007348
Chemspider ID24808181
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14574455
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1868101
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.. .