Hmdb loader

Showing metabocard for 3-Anilinoalanine (HMDB0245791)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:50:37 UTC
Update Date2021-09-26 22:54:28 UTC
HMDB IDHMDB0245791
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Anilinoalanine
Description3-Anilinoalanine belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review very few articles have been published on 3-Anilinoalanine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-anilinoalanine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Anilinoalanine 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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245791 (3-Anilinoalanine)


  Mrv1652309112100502D          

 13 13  0  0  0  0            999 V2000
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245791 (3-Anilinoalanine)

HMDB0245791
     RDKit          3D
3-Anilinoalanine
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.3508   -1.3757    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350   -0.3072   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075   -0.6867   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    0.3800   -0.5309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2562   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888   -0.9037    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605   -1.0302    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386   -0.0319    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    1.1354   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706    1.2447   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    0.9004    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095    1.9758    0.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523    0.8284    1.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472   -1.1705   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694   -1.4505    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615   -0.1045   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -1.6120   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364   -0.8263    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    1.2730   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829   -1.6704    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634   -1.9223    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167   -0.1571    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346    1.9178   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    2.1475   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    1.1900    2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 10  5  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 13 25  1  0
M  END
Download

3D SDF for HMDB0245791 (3-Anilinoalanine)


  Mrv1652309112100502D          

 13 13  0  0  0  0            999 V2000
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245791

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CNC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O2/c10-8(9(12)13)6-11-7-4-2-1-3-5-7/h1-5,8,11H,6,10H2,(H,12,13)

> <INCHI_KEY>
HLZOBKHLQBRIJP-UHFFFAOYSA-N

> <FORMULA>
C9H12N2O2

> <MOLECULAR_WEIGHT>
180.207

> <EXACT_MASS>
180.089877634

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.816427211280917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(phenylamino)propanoic acid

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-1.9233366254916928

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4847287536743559

> <JCHEM_PKA_STRONGEST_BASIC>
9.1055572321119

> <JCHEM_POLAR_SURFACE_AREA>
75.35

> <JCHEM_REFRACTIVITY>
50.0315

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(phenylamino)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245791 (3-Anilinoalanine)

HMDB0245791
     RDKit          3D
3-Anilinoalanine
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.3508   -1.3757    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350   -0.3072   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075   -0.6867   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    0.3800   -0.5309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2562   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888   -0.9037    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605   -1.0302    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386   -0.0319    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    1.1354   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706    1.2447   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    0.9004    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095    1.9758    0.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523    0.8284    1.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472   -1.1705   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694   -1.4505    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615   -0.1045   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -1.6120   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364   -0.8263    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    1.2730   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829   -1.6704    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634   -1.9223    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167   -0.1571    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346    1.9178   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    2.1475   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    1.1900    2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 10  5  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 13 25  1  0
M  END
Download

PDB for HMDB0245791 (3-Anilinoalanine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   5.390   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       4.001   6.930   0.000  0.00  0.00           N+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                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
Download

3D PDB for HMDB0245791 (3-Anilinoalanine)

COMPND    HMDB0245791
HETATM    1  N1  UNL     1       3.351  -1.376   0.001  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.435  -0.307  -0.379  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.007  -0.687  -0.132  1.00  0.00           C  
HETATM    4  N2  UNL     1       0.114   0.380  -0.531  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.310   0.256  -0.346  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.789  -0.904   0.219  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.161  -1.030   0.401  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.039  -0.032   0.032  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.551   1.135  -0.537  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.171   1.245  -0.712  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.804   0.900   0.424  1.00  0.00           C  
HETATM   12  O1  UNL     1       2.210   1.976   0.301  1.00  0.00           O  
HETATM   13  O2  UNL     1       3.852   0.828   1.348  1.00  0.00           O  
HETATM   14  H1  UNL     1       4.247  -1.170  -0.507  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.469  -1.451   1.023  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.562  -0.105  -1.459  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.710  -1.612  -0.632  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.836  -0.826   0.968  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.444   1.273  -0.970  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.083  -1.670   0.500  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.563  -1.922   0.839  1.00  0.00           H  
HETATM   22  H9  UNL     1      -5.117  -0.157   0.187  1.00  0.00           H  
HETATM   23  H10 UNL     1      -4.235   1.918  -0.826  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.778   2.147  -1.153  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.753   1.190   2.285  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3   11   16
CONECT    3    4   17   18
CONECT    4    5   19
CONECT    5    6    6   10
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   24
CONECT   11   12   12   13
CONECT   13   25
END
Download

SMILES for HMDB0245791 (3-Anilinoalanine)

NC(CNC1=CC=CC=C1)C(O)=O
Download

INCHI for HMDB0245791 (3-Anilinoalanine)

InChI=1S/C9H12N2O2/c10-8(9(12)13)6-11-7-4-2-1-3-5-7/h1-5,8,11H,6,10H2,(H,12,13)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H12N2O2
Average Molecular Weight180.207
Monoisotopic Molecular Weight180.089877634
IUPAC Name2-amino-3-(phenylamino)propanoic acid
Traditional Name2-amino-3-(phenylamino)propanoic acid
CAS Registry NumberNot Available
SMILES
NC(CNC1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C9H12N2O2/c10-8(9(12)13)6-11-7-4-2-1-3-5-7/h1-5,8,11H,6,10H2,(H,12,13)
InChI KeyHLZOBKHLQBRIJP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Phenylalkylamine
  • Aniline or substituted anilines
  • Secondary aliphatic/aromatic amine
  • Monocyclic benzene moiety
  • Benzenoid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP-1.1ALOGPS
logP-1.9ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)1.48ChemAxon
pKa (Strongest Basic)9.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area75.35 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.03 m³·mol⁻¹ChemAxon
Polarizability18.82 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+135.97130932474
DeepCCS[M-H]-132.14330932474
DeepCCS[M-2H]-169.35230932474
DeepCCS[M+Na]+144.89230932474
AllCCS[M+H]+141.232859911
AllCCS[M+H-H2O]+137.132859911
AllCCS[M+NH4]+144.932859911
AllCCS[M+Na]+146.032859911
AllCCS[M-H]-139.632859911
AllCCS[M+Na-2H]-140.632859911
AllCCS[M+HCOO]-141.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-AnilinoalanineNC(CNC1=CC=CC=C1)C(O)=O2815.9Standard polar33892256
3-AnilinoalanineNC(CNC1=CC=CC=C1)C(O)=O1773.7Standard non polar33892256
3-AnilinoalanineNC(CNC1=CC=CC=C1)C(O)=O1973.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Anilinoalanine,2TMS,isomer #1C[Si](C)(C)NC(CNC1=CC=CC=C1)C(=O)O[Si](C)(C)C1870.7Semi standard non polar33892256
3-Anilinoalanine,2TMS,isomer #1C[Si](C)(C)NC(CNC1=CC=CC=C1)C(=O)O[Si](C)(C)C1807.6Standard non polar33892256
3-Anilinoalanine,2TMS,isomer #1C[Si](C)(C)NC(CNC1=CC=CC=C1)C(=O)O[Si](C)(C)C2299.1Standard polar33892256
3-Anilinoalanine,2TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CN(C1=CC=CC=C1)[Si](C)(C)C1811.8Semi standard non polar33892256
3-Anilinoalanine,2TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CN(C1=CC=CC=C1)[Si](C)(C)C1883.5Standard non polar33892256
3-Anilinoalanine,2TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CN(C1=CC=CC=C1)[Si](C)(C)C2345.8Standard polar33892256
3-Anilinoalanine,2TMS,isomer #3C[Si](C)(C)N(C(CNC1=CC=CC=C1)C(=O)O)[Si](C)(C)C2022.4Semi standard non polar33892256
3-Anilinoalanine,2TMS,isomer #3C[Si](C)(C)N(C(CNC1=CC=CC=C1)C(=O)O)[Si](C)(C)C1966.7Standard non polar33892256
3-Anilinoalanine,2TMS,isomer #3C[Si](C)(C)N(C(CNC1=CC=CC=C1)C(=O)O)[Si](C)(C)C2491.1Standard polar33892256
3-Anilinoalanine,2TMS,isomer #4C[Si](C)(C)NC(CN(C1=CC=CC=C1)[Si](C)(C)C)C(=O)O1946.2Semi standard non polar33892256
3-Anilinoalanine,2TMS,isomer #4C[Si](C)(C)NC(CN(C1=CC=CC=C1)[Si](C)(C)C)C(=O)O1918.8Standard non polar33892256
3-Anilinoalanine,2TMS,isomer #4C[Si](C)(C)NC(CN(C1=CC=CC=C1)[Si](C)(C)C)C(=O)O2325.0Standard polar33892256
3-Anilinoalanine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CNC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C2049.6Semi standard non polar33892256
3-Anilinoalanine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CNC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C1955.0Standard non polar33892256
3-Anilinoalanine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CNC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C2275.9Standard polar33892256
3-Anilinoalanine,3TMS,isomer #2C[Si](C)(C)NC(CN(C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C1885.3Semi standard non polar33892256
3-Anilinoalanine,3TMS,isomer #2C[Si](C)(C)NC(CN(C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C1931.0Standard non polar33892256
3-Anilinoalanine,3TMS,isomer #2C[Si](C)(C)NC(CN(C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C2120.7Standard polar33892256
3-Anilinoalanine,3TMS,isomer #3C[Si](C)(C)N(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C12071.1Semi standard non polar33892256
3-Anilinoalanine,3TMS,isomer #3C[Si](C)(C)N(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C12075.3Standard non polar33892256
3-Anilinoalanine,3TMS,isomer #3C[Si](C)(C)N(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C12257.6Standard polar33892256
3-Anilinoalanine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CN(C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2089.0Semi standard non polar33892256
3-Anilinoalanine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CN(C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2075.7Standard non polar33892256
3-Anilinoalanine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CN(C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2095.7Standard polar33892256
3-Anilinoalanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CNC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C2301.2Semi standard non polar33892256
3-Anilinoalanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CNC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C2256.7Standard non polar33892256
3-Anilinoalanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CNC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C2530.9Standard polar33892256
3-Anilinoalanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2271.0Semi standard non polar33892256
3-Anilinoalanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2318.9Standard non polar33892256
3-Anilinoalanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2561.6Standard polar33892256
3-Anilinoalanine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(CNC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C2429.5Semi standard non polar33892256
3-Anilinoalanine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(CNC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C2371.6Standard non polar33892256
3-Anilinoalanine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(CNC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C2627.6Standard polar33892256
3-Anilinoalanine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O2382.1Semi standard non polar33892256
3-Anilinoalanine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O2340.6Standard non polar33892256
3-Anilinoalanine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O2550.3Standard polar33892256
3-Anilinoalanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CNC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2643.6Semi standard non polar33892256
3-Anilinoalanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CNC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2576.3Standard non polar33892256
3-Anilinoalanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CNC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2586.8Standard polar33892256
3-Anilinoalanine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2512.0Semi standard non polar33892256
3-Anilinoalanine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2581.0Standard non polar33892256
3-Anilinoalanine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2500.6Standard polar33892256
3-Anilinoalanine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C12712.8Semi standard non polar33892256
3-Anilinoalanine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C12645.4Standard non polar33892256
3-Anilinoalanine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C12561.6Standard polar33892256
3-Anilinoalanine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2941.0Semi standard non polar33892256
3-Anilinoalanine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2835.8Standard non polar33892256
3-Anilinoalanine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2515.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Anilinoalanine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4u-7900000000-44630adb606c903c21bc2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Anilinoalanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Anilinoalanine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Anilinoalanine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Anilinoalanine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Anilinoalanine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Anilinoalanine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Anilinoalanine GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Anilinoalanine 10V, Positive-QTOFsplash10-001i-1900000000-5c12d666cb15fb59a8b52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Anilinoalanine 20V, Positive-QTOFsplash10-014l-4900000000-4fa667426ca209a2ab322021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Anilinoalanine 40V, Positive-QTOFsplash10-05ox-9400000000-7e1be6d61df03913eda12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Anilinoalanine 10V, Negative-QTOFsplash10-004i-2900000000-538893728c79319b5e962021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Anilinoalanine 20V, Negative-QTOFsplash10-0006-9000000000-7a80df79c79b37d71a612021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Anilinoalanine 40V, Negative-QTOFsplash10-0006-9000000000-eef4c1f804c025cbb9782021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID10816580
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22062824
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 ]