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Showing metabocard for L-2-Amino-3-(4-aminophenyl)propanoic acid (HMDB0030397)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:33 UTC
Update Date2023-02-21 17:19:35 UTC
HMDB IDHMDB0030397
Secondary Accession Numbers
  • HMDB30397
Metabolite Identification
Common NameL-2-Amino-3-(4-aminophenyl)propanoic acid
DescriptionL-2-Amino-3-(4-aminophenyl)propanoic acid, also known as p-aminophenylalanine, belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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 very few articles have been published on L-2-Amino-3-(4-aminophenyl)propanoic acid.
Structure
Data?1676999975
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030397 (L-2-Amino-3-(4-aminophenyl)propanoic acid)


  Mrv0541 05061305122D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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   -0.4125    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
    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    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030397 (L-2-Amino-3-(4-aminophenyl)propanoic acid)

HMDB0030397
     RDKit          3D
L-2-Amino-3-(4-aminophenyl)propanoic acid
 25 25  0  0  0  0  0  0  0  0999 V2000
    4.3434    0.0565   -0.1320 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.1216    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088    1.2651   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    1.3410    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802    0.2433    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    0.2868    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743   -0.1509   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725   -1.4857   -0.8334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117   -0.1045   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543   -1.1150   -0.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088    1.0859    0.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961   -0.8913    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -0.9771    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286    0.3520   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670   -0.2856    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450    2.1199   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874    2.2601   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755   -0.4189    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    1.2875    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995    0.5186   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -2.2192   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155   -1.5946   -1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097    1.9373    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828   -1.7720    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -1.8608    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  1  0
 12 13  2  0
 13  2  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
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3D SDF for HMDB0030397 (L-2-Amino-3-(4-aminophenyl)propanoic acid)


  Mrv0541 05061305122D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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   -0.4125    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
    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    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030397

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
CMUHFUGDYMFHEI-UHFFFAOYSA-N

> <FORMULA>
C9H12N2O2

> <MOLECULAR_WEIGHT>
180.2038

> <EXACT_MASS>
180.089877638

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.72769174998529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(4-aminophenyl)propanoic acid

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-2.021257279683257

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5364622293971557

> <JCHEM_PKA_STRONGEST_BASIC>
9.517240728850757

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
49.816700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-aminophenylalanine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0030397 (L-2-Amino-3-(4-aminophenyl)propanoic acid)

HMDB0030397
     RDKit          3D
L-2-Amino-3-(4-aminophenyl)propanoic acid
 25 25  0  0  0  0  0  0  0  0999 V2000
    4.3434    0.0565   -0.1320 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.1216    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088    1.2651   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    1.3410    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802    0.2433    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    0.2868    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743   -0.1509   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725   -1.4857   -0.8334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117   -0.1045   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543   -1.1150   -0.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088    1.0859    0.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961   -0.8913    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -0.9771    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286    0.3520   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670   -0.2856    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450    2.1199   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874    2.2601   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755   -0.4189    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    1.2875    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995    0.5186   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -2.2192   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155   -1.5946   -1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097    1.9373    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828   -1.7720    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -1.8608    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  1  0
 12 13  2  0
 13  2  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
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PDB for HMDB0030397 (L-2-Amino-3-(4-aminophenyl)propanoic acid)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    3    6                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    7                                                       
CONECT    5    6    8                                                       
CONECT    6    1    2    5                                                  
CONECT    7    3    4   10                                                  
CONECT    8    5    9   11                                                  
CONECT    9    8   12   13                                                  
CONECT   10    7                                                            
CONECT   11    8                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0030397 (L-2-Amino-3-(4-aminophenyl)propanoic acid)

COMPND    HMDB0030397
HETATM    1  N1  UNL     1       4.343   0.056  -0.132  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.954   0.122   0.092  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.209   1.265  -0.173  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.849   1.341   0.041  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.180   0.243   0.541  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.282   0.287   0.785  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.074  -0.151  -0.430  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.773  -1.486  -0.833  1.00  0.00           N  
HETATM    9  C7  UNL     1      -3.512  -0.105  -0.058  1.00  0.00           C  
HETATM   10  O1  UNL     1      -4.254  -1.115  -0.119  1.00  0.00           O  
HETATM   11  O2  UNL     1      -4.109   1.086   0.384  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.896  -0.891   0.808  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.266  -0.977   0.595  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.729   0.352  -1.038  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.967  -0.286   0.610  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.745   2.120  -0.565  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.287   2.260  -0.178  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.575  -0.419   1.608  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.583   1.288   1.131  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.899   0.519  -1.302  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.374  -2.219  -0.451  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.516  -1.595  -1.826  1.00  0.00           H  
HETATM   23  H10 UNL     1      -3.710   1.937   0.054  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.383  -1.772   1.205  1.00  0.00           H  
HETATM   25  H12 UNL     1       2.853  -1.861   0.798  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3    3   13
CONECT    3    4   16
CONECT    4    5    5   17
CONECT    5    6   12
CONECT    6    7   18   19
CONECT    7    8    9   20
CONECT    8   21   22
CONECT    9   10   10   11
CONECT   11   23
CONECT   12   13   13   24
CONECT   13   25
END
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SMILES for HMDB0030397 (L-2-Amino-3-(4-aminophenyl)propanoic acid)

NC(CC1=CC=C(N)C=C1)C(O)=O
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INCHI for HMDB0030397 (L-2-Amino-3-(4-aminophenyl)propanoic acid)

InChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
p-AminophenylalanineChEBI
Para-aminophenylalanineChEBI
L-2-Amino-3-(4-aminophenyl)propanoateGenerator
4-Amino-DL-phenylalanineHMDB
2-Amino-3-(4-aminophenyl)propanoateHMDB
4-AminophenylalanineHMDB
L-4-AminophenylalanineHMDB
p-Aminophenyl alanineHMDB
4-Aminophenylalanine, (D)-isomer, 14C and 15N-labeledHMDB
4-Aminophenylalanine, (DL)-isomerHMDB
4-Aminophenylalanine, (L)-isomerHMDB
4-Aminophenylalanine, (L)-isomer, 14C and 15N-labeledHMDB
Chemical FormulaC9H12N2O2
Average Molecular Weight180.2038
Monoisotopic Molecular Weight180.089877638
IUPAC Name2-amino-3-(4-aminophenyl)propanoic acid
Traditional NameP-aminophenylalanine
CAS Registry Number943-80-6
SMILES
NC(CC1=CC=C(N)C=C1)C(O)=O
InChI Identifier
InChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)
InChI KeyCMUHFUGDYMFHEI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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 ParentPhenylalanine and derivatives
Alternative Parents
Substituents
  • Phenylalanine or derivatives
  • 3-phenylpropanoic-acid
  • Alpha-amino acid
  • Amphetamine or derivatives
  • Aniline or substituted anilines
  • Aralkylamine
  • Monocyclic benzene moiety
  • Benzenoid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point260 - 264 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.82 g/LALOGPS
logP-2.1ALOGPS
logP-2ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)1.54ChemAxon
pKa (Strongest Basic)9.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area89.34 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.82 m³·mol⁻¹ChemAxon
Polarizability18.73 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
DarkChem[M+H]+140.11331661259
DarkChem[M-H]-137.26331661259
DeepCCS[M+H]+137.25330932474
DeepCCS[M-H]-133.42530932474
DeepCCS[M-2H]-170.7830932474
DeepCCS[M+Na]+146.31930932474
AllCCS[M+H]+140.932859911
AllCCS[M+H-H2O]+136.732859911
AllCCS[M+NH4]+144.832859911
AllCCS[M+Na]+145.932859911
AllCCS[M-H]-139.432859911
AllCCS[M+Na-2H]-140.332859911
AllCCS[M+HCOO]-141.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-2-Amino-3-(4-aminophenyl)propanoic acidNC(CC1=CC=C(N)C=C1)C(O)=O3150.2Standard polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acidNC(CC1=CC=C(N)C=C1)C(O)=O1811.3Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acidNC(CC1=CC=C(N)C=C1)C(O)=O2041.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-2-Amino-3-(4-aminophenyl)propanoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CC1=CC=C(N)C=C11935.8Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,1TMS,isomer #2C[Si](C)(C)NC(CC1=CC=C(N)C=C1)C(=O)O2011.2Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,1TMS,isomer #3C[Si](C)(C)NC1=CC=C(CC(N)C(=O)O)C=C12110.8Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TMS,isomer #1C[Si](C)(C)NC(CC1=CC=C(N)C=C1)C(=O)O[Si](C)(C)C1977.7Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TMS,isomer #1C[Si](C)(C)NC(CC1=CC=C(N)C=C1)C(=O)O[Si](C)(C)C1969.2Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TMS,isomer #2C[Si](C)(C)NC1=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C12026.1Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TMS,isomer #2C[Si](C)(C)NC1=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C11988.0Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TMS,isomer #3C[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C)C(=O)O)C=C12172.1Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TMS,isomer #3C[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C)C(=O)O)C=C11997.2Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TMS,isomer #4C[Si](C)(C)N(C(CC1=CC=C(N)C=C1)C(=O)O)[Si](C)(C)C2128.2Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TMS,isomer #4C[Si](C)(C)N(C(CC1=CC=C(N)C=C1)C(=O)O)[Si](C)(C)C2084.8Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TMS,isomer #5C[Si](C)(C)N(C1=CC=C(CC(N)C(=O)O)C=C1)[Si](C)(C)C2099.6Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TMS,isomer #5C[Si](C)(C)N(C1=CC=C(CC(N)C(=O)O)C=C1)[Si](C)(C)C2082.1Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TMS,isomer #1C[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C12080.2Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TMS,isomer #1C[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C12018.4Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CC=C(N)C=C1)N([Si](C)(C)C)[Si](C)(C)C2094.1Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CC=C(N)C=C1)N([Si](C)(C)C)[Si](C)(C)C2129.7Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C11998.6Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C12110.3Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TMS,isomer #4C[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)O2117.0Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TMS,isomer #4C[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)O2119.9Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TMS,isomer #5C[Si](C)(C)NC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C12285.8Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TMS,isomer #5C[Si](C)(C)NC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C12136.5Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,4TMS,isomer #1C[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C2042.6Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,4TMS,isomer #1C[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C2129.7Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,4TMS,isomer #2C[Si](C)(C)NC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C12280.5Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,4TMS,isomer #2C[Si](C)(C)NC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C12133.6Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,4TMS,isomer #3C[Si](C)(C)N(C1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C2283.6Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,4TMS,isomer #3C[Si](C)(C)N(C1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C2264.0Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C2312.4Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C2250.4Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(N)C=C12177.7Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N)C=C1)C(=O)O2250.1Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC=C(CC(N)C(=O)O)C=C12339.5Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N)C=C1)C(=O)O[Si](C)(C)C(C)(C)C2432.1Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N)C=C1)C(=O)O[Si](C)(C)C(C)(C)C2440.6Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C12488.9Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C12455.4Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C=C12605.5Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C=C12453.5Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(N)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C2582.6Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(N)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C2505.0Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=CC=C(CC(N)C(=O)O)C=C1)[Si](C)(C)C(C)(C)C2545.5Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=CC=C(CC(N)C(=O)O)C=C1)[Si](C)(C)C(C)(C)C2477.5Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C12738.7Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C12647.3Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(N)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2757.7Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(N)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2734.1Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12729.1Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12697.9Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O2803.0Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O2707.4Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12945.1Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12713.0Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C2928.4Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C2882.2Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13122.4Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12890.8Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3147.9Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2956.9Standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3346.9Semi standard non polar33892256
L-2-Amino-3-(4-aminophenyl)propanoic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3110.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-4900000000-9718ec1fe4e078a099362017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-05fu-6960000000-6728811c3d62131f265a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid 10V, Positive-QTOFsplash10-03ei-0900000000-20c053b6f14503b621bd2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid 20V, Positive-QTOFsplash10-014r-0900000000-e80331d178e47bd83f822015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid 40V, Positive-QTOFsplash10-0ar0-6900000000-a235cf860f410a59b8cb2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid 10V, Negative-QTOFsplash10-004i-0900000000-6a7c275a3a18065f45f72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid 20V, Negative-QTOFsplash10-01t9-1900000000-991d14f2bda526f99e552015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid 40V, Negative-QTOFsplash10-0600-9700000000-f2ea7b1eeb13b8a7eddd2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid 10V, Negative-QTOFsplash10-00or-0900000000-578e3e3ccfe056f2d6032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid 20V, Negative-QTOFsplash10-014i-2900000000-a55a380a87542ab6e3dd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid 40V, Negative-QTOFsplash10-0006-9200000000-b89c7d411192995514a12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid 10V, Positive-QTOFsplash10-000i-0900000000-51c4b214b7325efb72a52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid 20V, Positive-QTOFsplash10-05n0-0900000000-024cdf911eb34bdb0fc52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-(4-aminophenyl)propanoic acid 40V, Positive-QTOFsplash10-066u-9600000000-3f643605b798082cdf2a2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB002252
KNApSAcK IDNot Available
Chemspider ID85880
KEGG Compound IDNot Available
BioCyc IDCPD-13483
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound95174
PDB IDNot Available
ChEBI ID143078
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.. .