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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:19:04 UTC
Update Date2021-09-26 23:15:43 UTC
HMDB IDHMDB0258651
Secondary Accession NumbersNone
Metabolite Identification
Common NameSyndyphalin-33
DescriptionSyndyphalin-33 belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a small amount of articles have been published on Syndyphalin-33. This compound has been identified in human blood as reported by (PMID: 31557052 ). Syndyphalin-33 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Syndyphalin-33 is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
2-Amino-N-{2-amino-2-[methyl(2-phenylethyl)amino]acetyl}-3-(4-hydroxyphenyl)-N-(4-methanesulphinylbutanoyl)propanamideHMDB
Chemical FormulaC25H34N4O5S
Average Molecular Weight502.63
Monoisotopic Molecular Weight502.224991385
IUPAC Name2-amino-N-{2-amino-2-[methyl(2-phenylethyl)amino]acetyl}-3-(4-hydroxyphenyl)-N-(4-methanesulfinylbutanoyl)propanamide
Traditional Name2-amino-N-{2-amino-2-[methyl(2-phenylethyl)amino]acetyl}-3-(4-hydroxyphenyl)-N-(4-methanesulfinylbutanoyl)propanamide
CAS Registry NumberNot Available
SMILES
CN(CCC1=CC=CC=C1)C(N)C(=O)N(C(=O)CCCS(C)=O)C(=O)C(N)CC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C25H34N4O5S/c1-28(15-14-18-7-4-3-5-8-18)23(27)25(33)29(22(31)9-6-16-35(2)34)24(32)21(26)17-19-10-12-20(30)13-11-19/h3-5,7-8,10-13,21,23,30H,6,9,14-17,26-27H2,1-2H3
InChI KeyVZHJHDJYSCFOFP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentTyrosine and derivatives
Alternative Parents
Substituents
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • Alpha-amino acid amide
  • Amphetamine or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Phenol
  • Monocyclic benzene moiety
  • N-acyl-amine
  • Benzenoid
  • Carboxylic acid imide, n-substituted
  • Carboxylic acid imide
  • Dicarboximide
  • Sulfoxide
  • Sulfinyl compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Amine
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Primary amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Syndyphalin-33 GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Syndyphalin-33 GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Syndyphalin-33 GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Syndyphalin-33 GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Syndyphalin-33 GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Syndyphalin-33 GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal 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 ID13466700
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22461921
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]