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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:29:47 UTC
Update Date2022-03-07 02:52:08 UTC
HMDB IDHMDB0029338
Secondary Accession Numbers
  • HMDB29338
Metabolite Identification
Common NameMauritine A
DescriptionMauritine A belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Mauritine A is a very strong basic compound (based on its pKa). Outside of the human body, mauritine a has been detected, but not quantified in, fruits. This could make mauritine a a potential biomarker for the consumption of these foods.
Structure
Data?1582753405
Synonyms
ValueSource
N-{1-[(13Z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(dimethylamino)propanimidateGenerator
Chemical FormulaC32H41N5O5
Average Molecular Weight575.6984
Monoisotopic Molecular Weight575.310769447
IUPAC Name(Z)-N-{1-[(8E,11E,13Z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(dimethylamino)propimidic acid
Traditional Name(Z)-N-{1-[(8E,11E,13Z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(dimethylamino)propimidic acid
CAS Registry Number38478-72-7
SMILES
CC(C)C(\N=C(/O)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(C=C3)\C=C/N=C(O)\C(CC3=CC=CC=C3)\N=C(O)/C12
InChI Identifier
InChI=1S/C32H41N5O5/c1-20(2)27(35-29(38)21(3)36(4)5)32(41)37-18-16-26-28(37)31(40)34-25(19-23-9-7-6-8-10-23)30(39)33-17-15-22-11-13-24(42-26)14-12-22/h6-15,17,20-21,25-28H,16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/b17-15-
InChI KeyOGCOHPMZUTVUAD-ICFOKQHNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point104 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.014 g/LALOGPS
logP3.08ALOGPS
logP2.06ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)-0.072ChemAxon
pKa (Strongest Basic)8.05ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area130.55 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity161.03 m³·mol⁻¹ChemAxon
Polarizability61.11 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-272.97530932474
DeepCCS[M+Na]+247.2730932474
AllCCS[M+H]+240.332859911
AllCCS[M+H-H2O]+239.132859911
AllCCS[M+NH4]+241.332859911
AllCCS[M+Na]+241.632859911
AllCCS[M-H]-223.832859911
AllCCS[M+Na-2H]-226.232859911
AllCCS[M+HCOO]-229.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Mauritine ACC(C)C(\N=C(/O)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(C=C3)\C=C/N=C(O)\C(CC3=CC=CC=C3)\N=C(O)/C125223.8Standard polar33892256
Mauritine ACC(C)C(\N=C(/O)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(C=C3)\C=C/N=C(O)\C(CC3=CC=CC=C3)\N=C(O)/C124260.0Standard non polar33892256
Mauritine ACC(C)C(\N=C(/O)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(C=C3)\C=C/N=C(O)\C(CC3=CC=CC=C3)\N=C(O)/C124371.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Mauritine A,1TMS,isomer #1CC(C)C(/N=C(\O[Si](C)(C)C)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(/C=C\N=C(\O)C(CC4=CC=CC=C4)/N=C(/O)C21)C=C34291.0Semi standard non polar33892256
Mauritine A,1TMS,isomer #2CC(C)C(/N=C(\O)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(/C=C\N=C(\O[Si](C)(C)C)C(CC4=CC=CC=C4)/N=C(/O)C21)C=C34340.1Semi standard non polar33892256
Mauritine A,1TMS,isomer #3CC(C)C(/N=C(\O)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(/C=C\N=C(\O)C(CC4=CC=CC=C4)/N=C(/O[Si](C)(C)C)C21)C=C34306.7Semi standard non polar33892256
Mauritine A,2TMS,isomer #1CC(C)C(/N=C(\O[Si](C)(C)C)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(/C=C\N=C(\O[Si](C)(C)C)C(CC4=CC=CC=C4)/N=C(/O)C21)C=C34178.2Semi standard non polar33892256
Mauritine A,2TMS,isomer #2CC(C)C(/N=C(\O[Si](C)(C)C)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(/C=C\N=C(\O)C(CC4=CC=CC=C4)/N=C(/O[Si](C)(C)C)C21)C=C34148.5Semi standard non polar33892256
Mauritine A,2TMS,isomer #3CC(C)C(/N=C(\O)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(/C=C\N=C(\O[Si](C)(C)C)C(CC4=CC=CC=C4)/N=C(/O[Si](C)(C)C)C21)C=C34212.3Semi standard non polar33892256
Mauritine A,3TMS,isomer #1CC(C)C(/N=C(\O[Si](C)(C)C)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(/C=C\N=C(\O[Si](C)(C)C)C(CC4=CC=CC=C4)/N=C(/O[Si](C)(C)C)C21)C=C34100.8Semi standard non polar33892256
Mauritine A,1TBDMS,isomer #1CC(C)C(/N=C(\O[Si](C)(C)C(C)(C)C)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(/C=C\N=C(\O)C(CC4=CC=CC=C4)/N=C(/O)C21)C=C34486.3Semi standard non polar33892256
Mauritine A,1TBDMS,isomer #2CC(C)C(/N=C(\O)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(/C=C\N=C(\O[Si](C)(C)C(C)(C)C)C(CC4=CC=CC=C4)/N=C(/O)C21)C=C34529.0Semi standard non polar33892256
Mauritine A,1TBDMS,isomer #3CC(C)C(/N=C(\O)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(/C=C\N=C(\O)C(CC4=CC=CC=C4)/N=C(/O[Si](C)(C)C(C)(C)C)C21)C=C34500.3Semi standard non polar33892256
Mauritine A,2TBDMS,isomer #1CC(C)C(/N=C(\O[Si](C)(C)C(C)(C)C)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(/C=C\N=C(\O[Si](C)(C)C(C)(C)C)C(CC4=CC=CC=C4)/N=C(/O)C21)C=C34544.2Semi standard non polar33892256
Mauritine A,2TBDMS,isomer #2CC(C)C(/N=C(\O[Si](C)(C)C(C)(C)C)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(/C=C\N=C(\O)C(CC4=CC=CC=C4)/N=C(/O[Si](C)(C)C(C)(C)C)C21)C=C34508.1Semi standard non polar33892256
Mauritine A,2TBDMS,isomer #3CC(C)C(/N=C(\O)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(/C=C\N=C(\O[Si](C)(C)C(C)(C)C)C(CC4=CC=CC=C4)/N=C(/O[Si](C)(C)C(C)(C)C)C21)C=C34550.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Mauritine A GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9000000000-5a10b1a540710708aba22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mauritine A GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9000000000-b20d026addfaf27696b92017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mauritine A GC-MS ("Mauritine A,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mauritine A GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mauritine A GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mauritine A GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mauritine A GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mauritine A GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mauritine A GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mauritine A GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mauritine A GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mauritine A GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mauritine A GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mauritine A GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mauritine A GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mauritine A GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mauritine A 10V, Positive-QTOFsplash10-00b9-9102560000-2b384b7bd891bff21a052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mauritine A 20V, Positive-QTOFsplash10-00di-9000000000-8f6dc65aec69c007159f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mauritine A 40V, Positive-QTOFsplash10-00di-9001000000-c102f956986e1a84d71e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mauritine A 10V, Negative-QTOFsplash10-00di-0100390000-395004c15a093d21f4632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mauritine A 20V, Negative-QTOFsplash10-056r-3718970000-4cc81bee24e629379dc82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mauritine A 40V, Negative-QTOFsplash10-004i-9404100000-ff058a2c75bec8b705f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mauritine A 10V, Positive-QTOFsplash10-004i-0001590000-57acee0f29f459b1722f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mauritine A 20V, Positive-QTOFsplash10-004i-5005920000-7265ad9fcce44d811f8f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mauritine A 40V, Positive-QTOFsplash10-006x-9000000000-96c5d4281e1fe27dcd422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mauritine A 10V, Negative-QTOFsplash10-00fr-0000890000-4b499232ba489daa36b42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mauritine A 20V, Negative-QTOFsplash10-00b9-3209640000-ecba413f16d862c1ad102021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mauritine A 40V, Negative-QTOFsplash10-002f-9424300000-66bf38437be1725127722021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB000399
KNApSAcK IDNot Available
Chemspider ID4477635
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5319311
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .