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Showing metabocard for phenylacetylserine (HMDB0341373)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 20:45:25 UTC
Update Date2022-09-22 18:34:51 UTC
HMDB IDHMDB0341373
Secondary Accession NumbersNone
Metabolite Identification
Common Namephenylacetylserine
Descriptionphenylacetylserine belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on phenylacetylserine.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341373 (phenylacetylserine)


  Mrv1652309092223232D          

 16 16  0  0  0  0            999 V2000
   -0.5230    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
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3D MOL for HMDB0341373 (phenylacetylserine)

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3D SDF for HMDB0341373 (phenylacetylserine)

  Mrv1652309092223232D          

 16 16  0  0  0  0            999 V2000
   -0.5230    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341373

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(NC(=O)CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO4/c13-7-9(11(15)16)12-10(14)6-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,12,14)(H,15,16)

> <INCHI_KEY>
FNHVSHKKUKMXJJ-UHFFFAOYSA-N

> <FORMULA>
C11H13NO4

> <MOLECULAR_WEIGHT>
223.228

> <EXACT_MASS>
223.084457903

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.16174943346714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-2-(2-phenylacetamido)propanoic acid

> <JCHEM_LOGP>
0.027565141333333595

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.013360964725557

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.821607898203018

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7852546892166874

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
56.206700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-(2-phenylacetamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341373 (phenylacetylserine)
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PDB for HMDB0341373 (phenylacetylserine)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.976   7.851   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564   7.851   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.517   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564   5.184   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.976   5.184   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.746   6.517   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.874   3.850   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.644   5.184   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       3.644   2.516   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.184   2.516   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.954   1.183   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.494   1.183   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.954   3.850   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.184   5.184   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       7.494   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

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3D PDB for HMDB0341373 (phenylacetylserine)
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SMILES for HMDB0341373 (phenylacetylserine)
OCC(NC(=O)CC1=CC=CC=C1)C(O)=O
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INCHI for HMDB0341373 (phenylacetylserine)
InChI=1S/C11H13NO4/c13-7-9(11(15)16)12-10(14)6-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,12,14)(H,15,16)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H13NO4
Average Molecular Weight223.228
Monoisotopic Molecular Weight223.084457903
IUPAC Name3-hydroxy-2-(2-phenylacetamido)propanoic acid
Traditional Name3-hydroxy-2-(2-phenylacetamido)propanoic acid
CAS Registry NumberNot Available
SMILES
OCC(NC(=O)CC1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C11H13NO4/c13-7-9(11(15)16)12-10(14)6-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,12,14)(H,15,16)
InChI KeyFNHVSHKKUKMXJJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentN-acyl-alpha amino acids  
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
    • 

  • Serine or derivatives
    • 

  • Phenylacetamide
    • 

  • Beta-hydroxy acid
    • 

  • Monocyclic benzene moiety
    • 

  • Hydroxy acid
    • 

  • Benzenoid
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Primary alcohol
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP0.028ChemAxon
pKa (Strongest Acidic)3.82ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.63 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.21 m³·mol⁻¹ChemAxon
Polarizability22.16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13598075  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13817627  
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. Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920  ]