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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-04 19:02:19 UTC
Update Date2021-09-14 14:59:53 UTC
HMDB IDHMDB0060830
Secondary Accession Numbers
  • HMDB60830
Metabolite Identification
Common NameMelatonin glucuronide
DescriptionMelatonin glucuronide belongs to the class of organic compounds known as 1-pyranosylindoles. These are nucleoside and nucleotide analogs with a structure that consists of an indole base which is N-substituted at the 1-position with a pyranose moiety. Nucleotide analogues contain a phosphate group linked to the C5 carbon atom of the pyranose. Melatonin Listen/ˌmɛləˈtoʊnɪn/, also known chemically as N-acetyl-5-methoxytryptamine, is a naturally occurring compound found in animals, plants, and microbes. Melatonin glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). Melatonin glucuronide is a metabolite of melatonin. In animals, circulating levels of the hormone melatonin vary in a daily cycle, thereby allowing the entrainment of the circadian rhythms of several biological functions.
Structure
Data?1563866111
SynonymsNot Available
Chemical FormulaC19H24N2O8
Average Molecular Weight408.4025
Monoisotopic Molecular Weight408.153265754
IUPAC Name6-[3-(2-acetamidoethyl)-5-methoxy-1H-indol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name6-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C=C1)N(C=C2CCNC(C)=O)C1OC(C(O)C(O)C1O)C(O)=O
InChI Identifier
InChI=1S/C19H24N2O8/c1-9(22)20-6-5-10-8-21(13-4-3-11(28-2)7-12(10)13)18-16(25)14(23)15(24)17(29-18)19(26)27/h3-4,7-8,14-18,23-25H,5-6H2,1-2H3,(H,20,22)(H,26,27)
InChI KeyGXNGLFUTEZJKRQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-pyranosylindoles. These are nucleoside and nucleotide analogs with a structure that consists of an indole base which is N-substituted at the 1-position with a pyranose moiety. Nucleotide analogues contain a phosphate group linked to the C5 carbon atom of the pyranose.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassNucleoside and nucleotide analogues
Sub Class1-pyranosylindoles
Direct Parent1-pyranosylindoles
Alternative Parents
Substituents
  • 1-pyranosylindole
  • N-glucuronide
  • Glucuronic acid or derivatives
  • N-acetyl-2-arylethylamine
  • Glycosyl compound
  • N-glycosyl compound
  • N-alkylindole
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Anisole
  • Alkyl aryl ether
  • Beta-hydroxy acid
  • Benzenoid
  • Hydroxy acid
  • Substituted pyrrole
  • Oxane
  • Pyran
  • Heteroaromatic compound
  • Acetamide
  • Pyrrole
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Polyol
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Organic nitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.57 g/LALOGPS
logP-0.16ALOGPS
logP-0.72ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.5ChemAxon
pKa (Strongest Basic)-0.94ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area150.48 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity98.71 m³·mol⁻¹ChemAxon
Polarizability41.74 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+192.40131661259
DarkChem[M-H]-192.23131661259
DeepCCS[M+H]+190.98930932474
DeepCCS[M-H]-188.63130932474
DeepCCS[M-2H]-222.35730932474
DeepCCS[M+Na]+197.58530932474
AllCCS[M+H]+195.332859911
AllCCS[M+H-H2O]+192.932859911
AllCCS[M+NH4]+197.532859911
AllCCS[M+Na]+198.232859911
AllCCS[M-H]-192.232859911
AllCCS[M+Na-2H]-192.532859911
AllCCS[M+HCOO]-193.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Melatonin glucuronideCOC1=CC2=C(C=C1)N(C=C2CCNC(C)=O)C1OC(C(O)C(O)C1O)C(O)=O4767.0Standard polar33892256
Melatonin glucuronideCOC1=CC2=C(C=C1)N(C=C2CCNC(C)=O)C1OC(C(O)C(O)C1O)C(O)=O3310.2Standard non polar33892256
Melatonin glucuronideCOC1=CC2=C(C=C1)N(C=C2CCNC(C)=O)C1OC(C(O)C(O)C1O)C(O)=O3849.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Melatonin glucuronide,1TMS,isomer #1COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O3608.7Semi standard non polar33892256
Melatonin glucuronide,1TMS,isomer #2COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O3629.7Semi standard non polar33892256
Melatonin glucuronide,1TMS,isomer #3COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C3594.6Semi standard non polar33892256
Melatonin glucuronide,1TMS,isomer #4COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O3604.5Semi standard non polar33892256
Melatonin glucuronide,1TMS,isomer #5COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O)C(O)C(O)C1O3659.7Semi standard non polar33892256
Melatonin glucuronide,2TMS,isomer #1COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3492.5Semi standard non polar33892256
Melatonin glucuronide,2TMS,isomer #10COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O3464.0Semi standard non polar33892256
Melatonin glucuronide,2TMS,isomer #2COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3523.6Semi standard non polar33892256
Melatonin glucuronide,2TMS,isomer #3COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3499.3Semi standard non polar33892256
Melatonin glucuronide,2TMS,isomer #4COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O3496.9Semi standard non polar33892256
Melatonin glucuronide,2TMS,isomer #5COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3487.2Semi standard non polar33892256
Melatonin glucuronide,2TMS,isomer #6COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3509.6Semi standard non polar33892256
Melatonin glucuronide,2TMS,isomer #7COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O3493.2Semi standard non polar33892256
Melatonin glucuronide,2TMS,isomer #8COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3442.8Semi standard non polar33892256
Melatonin glucuronide,2TMS,isomer #9COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C3476.6Semi standard non polar33892256
Melatonin glucuronide,3TMS,isomer #1COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3422.6Semi standard non polar33892256
Melatonin glucuronide,3TMS,isomer #10COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3354.7Semi standard non polar33892256
Melatonin glucuronide,3TMS,isomer #2COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3404.1Semi standard non polar33892256
Melatonin glucuronide,3TMS,isomer #3COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3400.1Semi standard non polar33892256
Melatonin glucuronide,3TMS,isomer #4COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3467.9Semi standard non polar33892256
Melatonin glucuronide,3TMS,isomer #5COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3427.5Semi standard non polar33892256
Melatonin glucuronide,3TMS,isomer #6COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3411.7Semi standard non polar33892256
Melatonin glucuronide,3TMS,isomer #7COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3396.2Semi standard non polar33892256
Melatonin glucuronide,3TMS,isomer #8COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3392.5Semi standard non polar33892256
Melatonin glucuronide,3TMS,isomer #9COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3405.5Semi standard non polar33892256
Melatonin glucuronide,4TMS,isomer #1COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3367.7Semi standard non polar33892256
Melatonin glucuronide,4TMS,isomer #2COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3360.0Semi standard non polar33892256
Melatonin glucuronide,4TMS,isomer #3COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3350.1Semi standard non polar33892256
Melatonin glucuronide,4TMS,isomer #4COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3402.9Semi standard non polar33892256
Melatonin glucuronide,4TMS,isomer #5COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3332.8Semi standard non polar33892256
Melatonin glucuronide,5TMS,isomer #1COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3362.8Semi standard non polar33892256
Melatonin glucuronide,5TMS,isomer #1COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3382.1Standard non polar33892256
Melatonin glucuronide,5TMS,isomer #1COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3762.3Standard polar33892256
Melatonin glucuronide,1TBDMS,isomer #1COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3912.8Semi standard non polar33892256
Melatonin glucuronide,1TBDMS,isomer #2COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3933.5Semi standard non polar33892256
Melatonin glucuronide,1TBDMS,isomer #3COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3919.4Semi standard non polar33892256
Melatonin glucuronide,1TBDMS,isomer #4COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3902.0Semi standard non polar33892256
Melatonin glucuronide,1TBDMS,isomer #5COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(C(=O)O)C(O)C(O)C1O3888.6Semi standard non polar33892256
Melatonin glucuronide,2TBDMS,isomer #1COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4030.6Semi standard non polar33892256
Melatonin glucuronide,2TBDMS,isomer #10COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3947.5Semi standard non polar33892256
Melatonin glucuronide,2TBDMS,isomer #2COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4070.4Semi standard non polar33892256
Melatonin glucuronide,2TBDMS,isomer #3COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4051.5Semi standard non polar33892256
Melatonin glucuronide,2TBDMS,isomer #4COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3968.6Semi standard non polar33892256
Melatonin glucuronide,2TBDMS,isomer #5COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4031.4Semi standard non polar33892256
Melatonin glucuronide,2TBDMS,isomer #6COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4065.6Semi standard non polar33892256
Melatonin glucuronide,2TBDMS,isomer #7COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3976.9Semi standard non polar33892256
Melatonin glucuronide,2TBDMS,isomer #8COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4004.6Semi standard non polar33892256
Melatonin glucuronide,2TBDMS,isomer #9COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3974.9Semi standard non polar33892256
Melatonin glucuronide,3TBDMS,isomer #1COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=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)C1O4144.3Semi standard non polar33892256
Melatonin glucuronide,3TBDMS,isomer #10COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4036.0Semi standard non polar33892256
Melatonin glucuronide,3TBDMS,isomer #2COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=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)C4127.5Semi standard non polar33892256
Melatonin glucuronide,3TBDMS,isomer #3COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4054.9Semi standard non polar33892256
Melatonin glucuronide,3TBDMS,isomer #4COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=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)C4183.7Semi standard non polar33892256
Melatonin glucuronide,3TBDMS,isomer #5COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4097.3Semi standard non polar33892256
Melatonin glucuronide,3TBDMS,isomer #6COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4084.2Semi standard non polar33892256
Melatonin glucuronide,3TBDMS,isomer #7COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=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)C4129.5Semi standard non polar33892256
Melatonin glucuronide,3TBDMS,isomer #8COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4062.6Semi standard non polar33892256
Melatonin glucuronide,3TBDMS,isomer #9COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4096.0Semi standard non polar33892256
Melatonin glucuronide,4TBDMS,isomer #1COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=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)C1O[Si](C)(C)C(C)(C)C4202.9Semi standard non polar33892256
Melatonin glucuronide,4TBDMS,isomer #2COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(C(=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)C1O4157.7Semi standard non polar33892256
Melatonin glucuronide,4TBDMS,isomer #3COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(C(=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)C4155.4Semi standard non polar33892256
Melatonin glucuronide,4TBDMS,isomer #4COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(C(=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)C4205.6Semi standard non polar33892256
Melatonin glucuronide,4TBDMS,isomer #5COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(C(=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)C4151.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Melatonin glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9036000000-4e017232f8ec049d029f2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melatonin glucuronide GC-MS (4 TMS) - 70eV, Positivesplash10-000x-6081029000-41dea0eab45217cbdde92017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melatonin glucuronide 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 - Melatonin glucuronide 10V, Positive-QTOFsplash10-052g-0009300000-89a3f87e61f36c3268772017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melatonin glucuronide 20V, Positive-QTOFsplash10-000j-2509000000-ca9b55226a31888b89de2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melatonin glucuronide 40V, Positive-QTOFsplash10-023d-3972000000-0ecfb54806cec1e7df902017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melatonin glucuronide 10V, Negative-QTOFsplash10-0a4i-1049600000-11631261b13b46a7b9f82017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melatonin glucuronide 20V, Negative-QTOFsplash10-0r7i-1093000000-49c772abd5b7afbb93842017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melatonin glucuronide 40V, Negative-QTOFsplash10-0a59-9231000000-1020dedfa642cbe3a4e52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melatonin glucuronide 10V, Positive-QTOFsplash10-0pb9-0127900000-c51cc6d3630608adeb282021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melatonin glucuronide 20V, Positive-QTOFsplash10-00e9-0934100000-94edd8f9447bfbb4ba932021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melatonin glucuronide 40V, Positive-QTOFsplash10-00di-0920000000-8593252e6b352bb3a55b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melatonin glucuronide 10V, Negative-QTOFsplash10-0a4i-0116900000-6ea3533814bc892acd2d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melatonin glucuronide 20V, Negative-QTOFsplash10-0a4i-9101000000-345a53649b563398f69d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melatonin glucuronide 40V, Negative-QTOFsplash10-0abc-9656000000-ded23c718f1de42e76f22021-10-12Wishart 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
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
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 IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131769970
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 ReferencesNot Available