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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-07-04 19:02:31 UTC
Update Date2019-07-23 07:15:11 UTC
HMDB IDHMDB0060834
Secondary Accession Numbers
  • HMDB60834
Metabolite Identification
Common NameN-Acetylserotonin sulfate
DescriptionN-Acetylserotonin sulfate belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. N-acetyl-2-arylethylamines are compounds containing an acetamide group that is N-linked to an arylethylamine. N-Acetylserotonin sulfate is an extremely weak basic (essentially neutral) compound (based on its pKa). 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. Melatonin Listen/ˌmɛləˈtoʊnɪn/, also known chemically as N-acetyl-5-methoxytryptamine, is a naturally occurring compound found in animals, plants, and microbes. N-Acetylserotonin sulfate is a metabolite of melatonin.
Structure
Data?1563866111
Synonyms
ValueSource
N-Acetylserotonin sulfuric acidGenerator
N-Acetylserotonin sulphateGenerator
N-Acetylserotonin sulphuric acidGenerator
N-{2-[5-(sulfooxy)-1H-indol-3-yl]ethyl}ethanimidateGenerator
N-{2-[5-(sulphooxy)-1H-indol-3-yl]ethyl}ethanimidateGenerator
N-{2-[5-(sulphooxy)-1H-indol-3-yl]ethyl}ethanimidic acidGenerator
Chemical FormulaC12H14N2O5S
Average Molecular Weight298.315
Monoisotopic Molecular Weight298.062342258
IUPAC Name[3-(2-acetamidoethyl)-1H-indol-5-yl]oxidanesulfonic acid
Traditional Name[3-(2-acetamidoethyl)-1H-indol-5-yl]oxidanesulfonic acid
CAS Registry Number94840-68-3
SMILES
CC(=O)NCCC1=CNC2=C1C=C(OS(O)(=O)=O)C=C2
InChI Identifier
InChI=1S/C12H14N2O5S/c1-8(15)13-5-4-9-7-14-12-3-2-10(6-11(9)12)19-20(16,17)18/h2-3,6-7,14H,4-5H2,1H3,(H,13,15)(H,16,17,18)
InChI KeyUCAJZNVFRVLULS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. N-acetyl-2-arylethylamines are compounds containing an acetamide group that is N-linked to an arylethylamine.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentN-acetyl-2-arylethylamines
Alternative Parents
Substituents
  • N-acetyl-2-arylethylamine
  • Arylsulfate
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Substituted pyrrole
  • Organic sulfuric acid or derivatives
  • Pyrrole
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Azacycle
  • Organoheterocyclic compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot 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 Solubility0.048 g/LALOGPS
logP-0.62ALOGPS
logP-1.1ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area108.49 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity71.79 m³·mol⁻¹ChemAxon
Polarizability28.64 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
DarkChem[M+H]+170.16831661259
DarkChem[M-H]-165.87131661259
DeepCCS[M+H]+163.90130932474
DeepCCS[M-H]-161.54330932474
DeepCCS[M-2H]-194.42830932474
DeepCCS[M+Na]+169.99430932474
AllCCS[M+H]+165.932859911
AllCCS[M+H-H2O]+162.632859911
AllCCS[M+NH4]+169.032859911
AllCCS[M+Na]+169.932859911
AllCCS[M-H]-164.632859911
AllCCS[M+Na-2H]-164.532859911
AllCCS[M+HCOO]-164.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Acetylserotonin sulfateCC(=O)NCCC1=CNC2=C1C=C(OS(O)(=O)=O)C=C24583.5Standard polar33892256
N-Acetylserotonin sulfateCC(=O)NCCC1=CNC2=C1C=C(OS(O)(=O)=O)C=C22453.6Standard non polar33892256
N-Acetylserotonin sulfateCC(=O)NCCC1=CNC2=C1C=C(OS(O)(=O)=O)C=C22992.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Acetylserotonin sulfate,1TMS,isomer #1CC(=O)NCCC1=C[NH]C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C122885.1Semi standard non polar33892256
N-Acetylserotonin sulfate,1TMS,isomer #1CC(=O)NCCC1=C[NH]C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C122739.7Standard non polar33892256
N-Acetylserotonin sulfate,1TMS,isomer #1CC(=O)NCCC1=C[NH]C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C123974.7Standard polar33892256
N-Acetylserotonin sulfate,1TMS,isomer #2CC(=O)N(CCC1=C[NH]C2=CC=C(OS(=O)(=O)O)C=C12)[Si](C)(C)C2831.7Semi standard non polar33892256
N-Acetylserotonin sulfate,1TMS,isomer #2CC(=O)N(CCC1=C[NH]C2=CC=C(OS(=O)(=O)O)C=C12)[Si](C)(C)C2859.4Standard non polar33892256
N-Acetylserotonin sulfate,1TMS,isomer #2CC(=O)N(CCC1=C[NH]C2=CC=C(OS(=O)(=O)O)C=C12)[Si](C)(C)C4111.4Standard polar33892256
N-Acetylserotonin sulfate,1TMS,isomer #3CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OS(=O)(=O)O)C=C122923.9Semi standard non polar33892256
N-Acetylserotonin sulfate,1TMS,isomer #3CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OS(=O)(=O)O)C=C122805.8Standard non polar33892256
N-Acetylserotonin sulfate,1TMS,isomer #3CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OS(=O)(=O)O)C=C124142.1Standard polar33892256
N-Acetylserotonin sulfate,2TMS,isomer #1CC(=O)N(CCC1=C[NH]C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12)[Si](C)(C)C2773.9Semi standard non polar33892256
N-Acetylserotonin sulfate,2TMS,isomer #1CC(=O)N(CCC1=C[NH]C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12)[Si](C)(C)C2917.5Standard non polar33892256
N-Acetylserotonin sulfate,2TMS,isomer #1CC(=O)N(CCC1=C[NH]C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12)[Si](C)(C)C3686.4Standard polar33892256
N-Acetylserotonin sulfate,2TMS,isomer #2CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C122904.2Semi standard non polar33892256
N-Acetylserotonin sulfate,2TMS,isomer #2CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C122856.2Standard non polar33892256
N-Acetylserotonin sulfate,2TMS,isomer #2CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C123692.7Standard polar33892256
N-Acetylserotonin sulfate,2TMS,isomer #3CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OS(=O)(=O)O)C=C12)[Si](C)(C)C2845.0Semi standard non polar33892256
N-Acetylserotonin sulfate,2TMS,isomer #3CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OS(=O)(=O)O)C=C12)[Si](C)(C)C2979.7Standard non polar33892256
N-Acetylserotonin sulfate,2TMS,isomer #3CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OS(=O)(=O)O)C=C12)[Si](C)(C)C3745.0Standard polar33892256
N-Acetylserotonin sulfate,3TMS,isomer #1CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12)[Si](C)(C)C2816.8Semi standard non polar33892256
N-Acetylserotonin sulfate,3TMS,isomer #1CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12)[Si](C)(C)C3022.3Standard non polar33892256
N-Acetylserotonin sulfate,3TMS,isomer #1CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12)[Si](C)(C)C3453.5Standard polar33892256
N-Acetylserotonin sulfate,1TBDMS,isomer #1CC(=O)NCCC1=C[NH]C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C123157.7Semi standard non polar33892256
N-Acetylserotonin sulfate,1TBDMS,isomer #1CC(=O)NCCC1=C[NH]C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C123000.0Standard non polar33892256
N-Acetylserotonin sulfate,1TBDMS,isomer #1CC(=O)NCCC1=C[NH]C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C123969.0Standard polar33892256
N-Acetylserotonin sulfate,1TBDMS,isomer #2CC(=O)N(CCC1=C[NH]C2=CC=C(OS(=O)(=O)O)C=C12)[Si](C)(C)C(C)(C)C3092.7Semi standard non polar33892256
N-Acetylserotonin sulfate,1TBDMS,isomer #2CC(=O)N(CCC1=C[NH]C2=CC=C(OS(=O)(=O)O)C=C12)[Si](C)(C)C(C)(C)C3069.1Standard non polar33892256
N-Acetylserotonin sulfate,1TBDMS,isomer #2CC(=O)N(CCC1=C[NH]C2=CC=C(OS(=O)(=O)O)C=C12)[Si](C)(C)C(C)(C)C4076.3Standard polar33892256
N-Acetylserotonin sulfate,1TBDMS,isomer #3CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OS(=O)(=O)O)C=C123181.1Semi standard non polar33892256
N-Acetylserotonin sulfate,1TBDMS,isomer #3CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OS(=O)(=O)O)C=C123006.0Standard non polar33892256
N-Acetylserotonin sulfate,1TBDMS,isomer #3CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OS(=O)(=O)O)C=C124095.3Standard polar33892256
N-Acetylserotonin sulfate,2TBDMS,isomer #1CC(=O)N(CCC1=C[NH]C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C3272.8Semi standard non polar33892256
N-Acetylserotonin sulfate,2TBDMS,isomer #1CC(=O)N(CCC1=C[NH]C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C3380.6Standard non polar33892256
N-Acetylserotonin sulfate,2TBDMS,isomer #1CC(=O)N(CCC1=C[NH]C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C3686.7Standard polar33892256
N-Acetylserotonin sulfate,2TBDMS,isomer #2CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C123372.8Semi standard non polar33892256
N-Acetylserotonin sulfate,2TBDMS,isomer #2CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C123309.8Standard non polar33892256
N-Acetylserotonin sulfate,2TBDMS,isomer #2CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C123684.5Standard polar33892256
N-Acetylserotonin sulfate,2TBDMS,isomer #3CC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OS(=O)(=O)O)C=C12)[Si](C)(C)C(C)(C)C3310.9Semi standard non polar33892256
N-Acetylserotonin sulfate,2TBDMS,isomer #3CC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OS(=O)(=O)O)C=C12)[Si](C)(C)C(C)(C)C3389.1Standard non polar33892256
N-Acetylserotonin sulfate,2TBDMS,isomer #3CC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OS(=O)(=O)O)C=C12)[Si](C)(C)C(C)(C)C3735.1Standard polar33892256
N-Acetylserotonin sulfate,3TBDMS,isomer #1CC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C3476.3Semi standard non polar33892256
N-Acetylserotonin sulfate,3TBDMS,isomer #1CC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C3690.4Standard non polar33892256
N-Acetylserotonin sulfate,3TBDMS,isomer #1CC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C3571.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylserotonin sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-8490000000-fb2a8d9838eba9e8f5192017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylserotonin sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylserotonin sulfate 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 - N-Acetylserotonin sulfate 10V, Positive-QTOFsplash10-0a4j-0090000000-5b5d8789be614885bce32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylserotonin sulfate 20V, Positive-QTOFsplash10-0a4r-0390000000-63ec1c0dc30e0a7e77682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylserotonin sulfate 40V, Positive-QTOFsplash10-0006-2940000000-81ac1cc4246a93536e852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylserotonin sulfate 10V, Negative-QTOFsplash10-0002-1090000000-c384683e0cc65d7314a62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylserotonin sulfate 20V, Negative-QTOFsplash10-0avj-3490000000-b2943ecaebd008d679912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylserotonin sulfate 40V, Negative-QTOFsplash10-0a4l-9200000000-217540fe6d856301b6992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylserotonin sulfate 10V, Positive-QTOFsplash10-0005-0090000000-c51314b8733c513c675f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylserotonin sulfate 20V, Positive-QTOFsplash10-06r6-0960000000-d1c5f69b64fb5802f8a52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylserotonin sulfate 40V, Positive-QTOFsplash10-0006-1900000000-1bc1f50da74825a102fb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylserotonin sulfate 10V, Negative-QTOFsplash10-052b-2090000000-21e1e6e7de9d14a43e4f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylserotonin sulfate 20V, Negative-QTOFsplash10-01ot-7090000000-e25c7892de8289df567f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylserotonin sulfate 40V, Negative-QTOFsplash10-000y-9520000000-cffd73864c32a2b905a62021-10-12Wishart 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
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
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Metabolic syndrome
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Type 2 diabetes mellitus or three or more major cardiovascular risk factors
details
Associated Disorders and Diseases
Disease References
Metabolic syndrome
  1. Tulipani S, Llorach R, Jauregui O, Lopez-Uriarte P, Garcia-Aloy M, Bullo M, Salas-Salvado J, Andres-Lacueva C: Metabolomics unveils urinary changes in subjects with metabolic syndrome following 12-week nut consumption. J Proteome Res. 2011 Nov 4;10(11):5047-58. doi: 10.1021/pr200514h. Epub 2011 Sep 29. [PubMed:21905751 ]
Associated OMIM IDs
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 Compound45479248
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