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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:53:40 UTC
Update Date2022-03-07 02:53:59 UTC
HMDB IDHMDB0034101
Secondary Accession Numbers
  • HMDB34101
Metabolite Identification
Common NameAdouetine Y
DescriptionAdouetine Y 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. Adouetine Y has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make adouetine y a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Adouetine Y.
Structure
Data?1563862511
Synonyms
ValueSource
a-(dimethylamino)-N-[7-(1-Methylpropyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]benzenepropanamide, 9ciHMDB
N-[(10Z)-7-(Butan-2-yl)-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropanimidateGenerator
Chemical FormulaC34H40N4O4
Average Molecular Weight568.7058
Monoisotopic Molecular Weight568.304955788
IUPAC NameN-[(10Z)-7-(butan-2-yl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-phenylpropanamide
Traditional Name2-(dimethylamino)-N-[(10Z)-5,8-dioxo-3-phenyl-7-(sec-butyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide
CAS Registry Number19542-38-2
SMILES
CCC(C)C1NC(=O)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(OC2=CC=C(C=C2)\C=C/NC1=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C34H40N4O4/c1-5-23(2)29-33(40)35-21-20-24-16-18-27(19-17-24)42-31(26-14-10-7-11-15-26)30(34(41)36-29)37-32(39)28(38(3)4)22-25-12-8-6-9-13-25/h6-21,23,28-31H,5,22H2,1-4H3,(H,35,40)(H,36,41)(H,37,39)/b21-20-
InChI KeyGVFKEVFAPIUOAI-MRCUWXFGSA-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 Parents
Substituents
  • Alpha-oligopeptide
  • Cyclic alpha peptide
  • Phenylalanine or derivatives
  • Macrolactam
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Alkyl aryl ether
  • Aralkylamine
  • Fatty amide
  • Fatty acyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Amino acid or derivatives
  • Lactam
  • Carboxamide group
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Oxacycle
  • Ether
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point292 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.03 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0019 g/LALOGPS
logP4.24ALOGPS
logP4.78ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)11.22ChemAxon
pKa (Strongest Basic)7.24ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area99.77 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity163.58 m³·mol⁻¹ChemAxon
Polarizability60.2 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+H]+231.6930932474
DeepCCS[M-H]-229.630932474
DeepCCS[M-2H]-262.84130932474
DeepCCS[M+Na]+237.52530932474
AllCCS[M+H]+242.432859911
AllCCS[M+H-H2O]+241.032859911
AllCCS[M+NH4]+243.732859911
AllCCS[M+Na]+244.132859911
AllCCS[M-H]-224.332859911
AllCCS[M+Na-2H]-226.432859911
AllCCS[M+HCOO]-228.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Adouetine YCCC(C)C1NC(=O)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(OC2=CC=C(C=C2)\C=C/NC1=O)C1=CC=CC=C15994.8Standard polar33892256
Adouetine YCCC(C)C1NC(=O)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(OC2=CC=C(C=C2)\C=C/NC1=O)C1=CC=CC=C13513.1Standard non polar33892256
Adouetine YCCC(C)C1NC(=O)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(OC2=CC=C(C=C2)\C=C/NC1=O)C1=CC=CC=C14585.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Adouetine Y,1TMS,isomer #1CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(=O)N1[Si](C)(C)C4301.1Semi standard non polar33892256
Adouetine Y,1TMS,isomer #1CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(=O)N1[Si](C)(C)C3948.4Standard non polar33892256
Adouetine Y,1TMS,isomer #2CCC(C)C1NC(=O)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\NC1=O)C=C24516.0Semi standard non polar33892256
Adouetine Y,1TMS,isomer #2CCC(C)C1NC(=O)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\NC1=O)C=C23968.7Standard non polar33892256
Adouetine Y,1TMS,isomer #3CCC(C)C1NC(=O)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N([Si](C)(C)C)C1=O)C=C24399.2Semi standard non polar33892256
Adouetine Y,1TMS,isomer #3CCC(C)C1NC(=O)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N([Si](C)(C)C)C1=O)C=C24004.8Standard non polar33892256
Adouetine Y,2TMS,isomer #1CCC(C)C1C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(=O)N1[Si](C)(C)C4108.2Semi standard non polar33892256
Adouetine Y,2TMS,isomer #1CCC(C)C1C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(=O)N1[Si](C)(C)C4005.2Standard non polar33892256
Adouetine Y,2TMS,isomer #2CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C)C(=O)N1[Si](C)(C)C4205.7Semi standard non polar33892256
Adouetine Y,2TMS,isomer #2CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C)C(=O)N1[Si](C)(C)C3998.0Standard non polar33892256
Adouetine Y,2TMS,isomer #3CCC(C)C1NC(=O)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N([Si](C)(C)C)C1=O)C=C24263.9Semi standard non polar33892256
Adouetine Y,2TMS,isomer #3CCC(C)C1NC(=O)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N([Si](C)(C)C)C1=O)C=C24028.3Standard non polar33892256
Adouetine Y,3TMS,isomer #1CCC(C)C1C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C)C(=O)N1[Si](C)(C)C4096.8Semi standard non polar33892256
Adouetine Y,3TMS,isomer #1CCC(C)C1C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C)C(=O)N1[Si](C)(C)C4036.2Standard non polar33892256
Adouetine Y,1TBDMS,isomer #1CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(=O)N1[Si](C)(C)C(C)(C)C4562.5Semi standard non polar33892256
Adouetine Y,1TBDMS,isomer #1CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(=O)N1[Si](C)(C)C(C)(C)C4118.5Standard non polar33892256
Adouetine Y,1TBDMS,isomer #2CCC(C)C1NC(=O)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\NC1=O)C=C24689.2Semi standard non polar33892256
Adouetine Y,1TBDMS,isomer #2CCC(C)C1NC(=O)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\NC1=O)C=C24135.3Standard non polar33892256
Adouetine Y,1TBDMS,isomer #3CCC(C)C1NC(=O)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C1=O)C=C24641.0Semi standard non polar33892256
Adouetine Y,1TBDMS,isomer #3CCC(C)C1NC(=O)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C1=O)C=C24136.3Standard non polar33892256
Adouetine Y,2TBDMS,isomer #1CCC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(=O)N1[Si](C)(C)C(C)(C)C4619.5Semi standard non polar33892256
Adouetine Y,2TBDMS,isomer #1CCC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(=O)N1[Si](C)(C)C(C)(C)C4295.1Standard non polar33892256
Adouetine Y,2TBDMS,isomer #2CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C4659.3Semi standard non polar33892256
Adouetine Y,2TBDMS,isomer #2CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C4334.9Standard non polar33892256
Adouetine Y,2TBDMS,isomer #3CCC(C)C1NC(=O)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C1=O)C=C24703.7Semi standard non polar33892256
Adouetine Y,2TBDMS,isomer #3CCC(C)C1NC(=O)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C1=O)C=C24323.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Adouetine Y GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-3900100000-e4a8ba041b7de706c9be2017-09-01Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adouetine Y 10V, Positive-QTOFsplash10-014l-0307090000-52ab2f8daf15a1fdd86e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adouetine Y 20V, Positive-QTOFsplash10-0005-0906000000-3b07e41aa669586b72d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adouetine Y 40V, Positive-QTOFsplash10-0zov-5904000000-b962b2b831ed3dcb487c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adouetine Y 10V, Negative-QTOFsplash10-014i-0101090000-b9699b74c42212514d472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adouetine Y 20V, Negative-QTOFsplash10-00r6-1405090000-6d51a0d59be64930f0dc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adouetine Y 40V, Negative-QTOFsplash10-0536-8509200000-7740988c8399dec7b1df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adouetine Y 10V, Negative-QTOFsplash10-014i-0000090000-34aa63d33a719e2476142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adouetine Y 20V, Negative-QTOFsplash10-0006-1309120000-f21a5121bb08675673c02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adouetine Y 40V, Negative-QTOFsplash10-014i-1409500000-9987a75d08afbe9fc16a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adouetine Y 10V, Positive-QTOFsplash10-014i-0000090000-0a52c7289f59821d73b62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adouetine Y 20V, Positive-QTOFsplash10-014i-2502190000-598fe83af39337688bce2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adouetine Y 40V, Positive-QTOFsplash10-002r-3309000000-07ae7f594dddf0c77f2e2021-09-23Wishart 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 IDFDB012365
KNApSAcK IDC00001989
Chemspider ID4475576
KEGG Compound IDC09994
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5316543
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1840531
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.. .