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Showing metabocard for 4-amino-4-deoxychorismate (HMDB0304170)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 07:44:49 UTC
Update Date2021-09-24 07:44:49 UTC
HMDB IDHMDB0304170
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-amino-4-deoxychorismate
Description4-amino-4-deoxychorismate, also known as adc, belongs to dicarboxylic acids and derivatives class of compounds. Those are organic compounds containing exactly two carboxylic acid groups. 4-amino-4-deoxychorismate is soluble (in water) and a weakly acidic compound (based on its pKa). 4-amino-4-deoxychorismate can be found in a number of food items such as chives, narrowleaf cattail, green vegetables, and chicory leaves, which makes 4-amino-4-deoxychorismate a potential biomarker for the consumption of these food products. 4-amino-4-deoxychorismate exists in E.coli (prokaryote) and yeast (eukaryote).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304170 (4-amino-4-deoxychorismate)

 
  Mrv0541 02241222142D          
 
 16 16  0  0  1  0            999 V2000
   13.7354  -14.2863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7354  -13.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0120  -14.7089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4485  -14.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0120  -13.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2996  -14.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0086  -15.5301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1574  -14.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2996  -13.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0086  -12.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8740  -14.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1574  -13.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7251  -11.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2921  -11.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8740  -15.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5830  -14.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0304170 (4-amino-4-deoxychorismate)

HMDB0304170
     RDKit          3D
4-amino-4-deoxychorismate
 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.2974   -0.7003    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001   -0.8998    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421    0.1348    0.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519    0.6519   -0.0576 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6158   -0.3199   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065   -0.1052   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -1.1147   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788   -0.8975   -1.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -2.3095   -1.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494    1.1463   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521    2.0672    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979    1.9405    0.4591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4231    3.1010   -0.2058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962   -2.2418    1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589   -2.4806    1.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446   -3.3488    0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059   -1.5255    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141    0.2940   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239    0.9251   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -1.2917   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -2.4783   -2.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351    1.2915   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    2.9952    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    2.0771    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    3.2853    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750    3.9197    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1609   -4.1159    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 12  4  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  6
  5 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  1
 13 25  1  0
 13 26  1  0
 16 27  1  0
M  END
Download

3D SDF for HMDB0304170 (4-amino-4-deoxychorismate)

 
  Mrv0541 02241222142D          
 
 16 16  0  0  1  0            999 V2000
   13.7354  -14.2863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7354  -13.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0120  -14.7089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4485  -14.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0120  -13.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2996  -14.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0086  -15.5301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1574  -14.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2996  -13.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0086  -12.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8740  -14.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1574  -13.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7251  -11.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2921  -11.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8740  -15.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5830  -14.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304170

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1

> <INCHI_KEY>
OIUJHGOLFKDBSU-HTQZYQBOSA-N

> <FORMULA>
C10H11NO5

> <MOLECULAR_WEIGHT>
225.198

> <EXACT_MASS>
225.063722467

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.91348894694996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R)-4-amino-3-[(1-carboxyeth-1-en-1-yl)oxy]cyclohexa-1,5-diene-1-carboxylic acid

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-2.7948315736268627

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.0640300536636245

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.236193593310046

> <JCHEM_PKA_STRONGEST_BASIC>
9.118419006317595

> <JCHEM_POLAR_SURFACE_AREA>
109.85000000000002

> <JCHEM_REFRACTIVITY>
55.967600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-4-deoxychorismic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304170 (4-amino-4-deoxychorismate)

HMDB0304170
     RDKit          3D
4-amino-4-deoxychorismate
 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.2974   -0.7003    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001   -0.8998    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421    0.1348    0.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519    0.6519   -0.0576 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6158   -0.3199   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065   -0.1052   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -1.1147   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788   -0.8975   -1.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -2.3095   -1.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494    1.1463   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521    2.0672    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979    1.9405    0.4591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4231    3.1010   -0.2058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962   -2.2418    1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589   -2.4806    1.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446   -3.3488    0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059   -1.5255    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141    0.2940   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239    0.9251   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -1.2917   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -2.4783   -2.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351    1.2915   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    2.9952    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    2.0771    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    3.2853    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750    3.9197    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1609   -4.1159    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 12  4  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  6
  5 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  1
 13 25  1  0
 13 26  1  0
 16 27  1  0
M  END
Download

PDB for HMDB0304170 (4-amino-4-deoxychorismate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      25.639 -26.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.639 -25.122   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.289 -27.457   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      26.971 -27.437   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      24.289 -24.353   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.959 -26.668   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      24.283 -28.990   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      28.294 -26.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.959 -25.122   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.283 -22.813   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.631 -27.431   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.294 -25.129   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      25.620 -22.050   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      22.945 -22.057   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      29.631 -28.970   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      30.955 -26.655   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6    7                                                  
CONECT    4    1    8                                                       
CONECT    5    2    9   10                                                  
CONECT    6    3    9                                                       
CONECT    7    3                                                            
CONECT    8    4   11   12                                                  
CONECT    9    5    6                                                       
CONECT   10    5   13   14                                                  
CONECT   11    8   15   16                                                  
CONECT   12    8                                                            
CONECT   13   10                                                            
CONECT   14   10                                                            
CONECT   15   11                                                            
CONECT   16   11                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
Download

3D PDB for HMDB0304170 (4-amino-4-deoxychorismate)

COMPND    HMDB0304170
HETATM    1  C1  UNL     1      -3.297  -0.700   0.231  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.100  -0.900   0.734  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.242   0.135   0.909  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.352   0.652  -0.058  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.616  -0.320  -0.542  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.906  -0.105  -0.544  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.857  -1.115  -1.043  1.00  0.00           C  
HETATM    8  O2  UNL     1       4.079  -0.898  -1.039  1.00  0.00           O  
HETATM    9  O3  UNL     1       2.372  -2.310  -1.518  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.449   1.146  -0.046  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.652   2.067   0.407  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.198   1.940   0.459  1.00  0.00           C  
HETATM   13  N1  UNL     1      -0.423   3.101  -0.206  1.00  0.00           N  
HETATM   14  C10 UNL     1      -1.696  -2.242   1.105  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.559  -2.481   1.591  1.00  0.00           O  
HETATM   16  O5  UNL     1      -2.545  -3.349   0.945  1.00  0.00           O  
HETATM   17  H1  UNL     1      -4.006  -1.526   0.082  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.614   0.294  -0.051  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.024   0.925  -0.932  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.305  -1.292  -0.934  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.242  -2.478  -2.506  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.535   1.291  -0.063  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.080   2.995   0.774  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.084   2.077   1.549  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.364   3.285   0.220  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.175   3.920   0.074  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.161  -4.116   0.400  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3   14
CONECT    3    4
CONECT    4    5   12   19
CONECT    5    6    6   20
CONECT    6    7   10
CONECT    7    8    8    9
CONECT    9   21
CONECT   10   11   11   22
CONECT   11   12   23
CONECT   12   13   24
CONECT   13   25   26
CONECT   14   15   15   16
CONECT   16   27
END
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SMILES for HMDB0304170 (4-amino-4-deoxychorismate)

N[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O
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INCHI for HMDB0304170 (4-amino-4-deoxychorismate)

InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1
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Synonyms
ValueSource
ADCChEBI
4-Amino-4-deoxychorismateGenerator
4-amino-4-Deoxychorismic acidGenerator
Chemical FormulaC10H11NO5
Average Molecular Weight225.198
Monoisotopic Molecular Weight225.063722467
IUPAC Name(3R,4R)-4-amino-3-[(1-carboxyeth-1-en-1-yl)oxy]cyclohexa-1,5-diene-1-carboxylic acid
Traditional Name4-amino-4-deoxychorismic acid
CAS Registry NumberNot Available
SMILES
N[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1
InChI KeyOIUJHGOLFKDBSU-HTQZYQBOSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid
  • Amine
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
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-2.3ALOGPS
logP-2.8ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)3.24ChemAxon
pKa (Strongest Basic)9.12ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area109.85 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.97 m³·mol⁻¹ChemAxon
Polarizability20.91 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
AllCCS[M+H]+151.01832859911
AllCCS[M+H-H2O]+147.25832859911
AllCCS[M+Na]+155.51832859911
AllCCS[M+NH4]+154.51232859911
AllCCS[M-H]-146.91332859911
AllCCS[M+Na-2H]-147.25932859911
AllCCS[M+HCOO]-147.7332859911
DeepCCS[M+H]+149.68230932474
DeepCCS[M-H]-147.28630932474
DeepCCS[M-2H]-180.45830932474
DeepCCS[M+Na]+155.59430932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-amino-4-deoxychorismate,3TMS,isomer #1C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C)C=C[C@H]1N[Si](C)(C)C)C(=O)O[Si](C)(C)C2081.2Semi standard non polar33892256
4-amino-4-deoxychorismate,3TMS,isomer #1C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C)C=C[C@H]1N[Si](C)(C)C)C(=O)O[Si](C)(C)C2067.2Standard non polar33892256
4-amino-4-deoxychorismate,3TMS,isomer #1C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C)C=C[C@H]1N[Si](C)(C)C)C(=O)O[Si](C)(C)C2662.7Standard polar33892256
4-amino-4-deoxychorismate,3TMS,isomer #2C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2202.5Semi standard non polar33892256
4-amino-4-deoxychorismate,3TMS,isomer #2C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2120.1Standard non polar33892256
4-amino-4-deoxychorismate,3TMS,isomer #2C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2850.6Standard polar33892256
4-amino-4-deoxychorismate,3TMS,isomer #3C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C)C=C[C@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2222.0Semi standard non polar33892256
4-amino-4-deoxychorismate,3TMS,isomer #3C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C)C=C[C@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2132.3Standard non polar33892256
4-amino-4-deoxychorismate,3TMS,isomer #3C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C)C=C[C@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2683.1Standard polar33892256
4-amino-4-deoxychorismate,4TMS,isomer #1C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C)C=C[C@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2211.8Semi standard non polar33892256
4-amino-4-deoxychorismate,4TMS,isomer #1C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C)C=C[C@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2186.2Standard non polar33892256
4-amino-4-deoxychorismate,4TMS,isomer #1C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C)C=C[C@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2445.4Standard polar33892256
4-amino-4-deoxychorismate,3TBDMS,isomer #1C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C[C@H]1N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2714.2Semi standard non polar33892256
4-amino-4-deoxychorismate,3TBDMS,isomer #1C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C[C@H]1N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2584.1Standard non polar33892256
4-amino-4-deoxychorismate,3TBDMS,isomer #1C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C[C@H]1N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2908.7Standard polar33892256
4-amino-4-deoxychorismate,3TBDMS,isomer #2C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2861.6Semi standard non polar33892256
4-amino-4-deoxychorismate,3TBDMS,isomer #2C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2676.1Standard non polar33892256
4-amino-4-deoxychorismate,3TBDMS,isomer #2C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3008.5Standard polar33892256
4-amino-4-deoxychorismate,3TBDMS,isomer #3C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2853.6Semi standard non polar33892256
4-amino-4-deoxychorismate,3TBDMS,isomer #3C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2649.5Standard non polar33892256
4-amino-4-deoxychorismate,3TBDMS,isomer #3C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2890.9Standard polar33892256
4-amino-4-deoxychorismate,4TBDMS,isomer #1C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3067.0Semi standard non polar33892256
4-amino-4-deoxychorismate,4TBDMS,isomer #1C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2866.2Standard non polar33892256
4-amino-4-deoxychorismate,4TBDMS,isomer #1C=C(O[C@@H]1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2779.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-amino-4-deoxychorismate GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-8910000000-c8513b8f7768e6f33efc2016-09-22Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-amino-4-deoxychorismate 10V, Positive-QTOFsplash10-0a4i-0490000000-747c71d91f7fec4424f52015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-amino-4-deoxychorismate 20V, Positive-QTOFsplash10-0a5i-2920000000-6f27cefa2288efacad442015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-amino-4-deoxychorismate 40V, Positive-QTOFsplash10-0a4r-7900000000-6116e108334e57aca4022015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-amino-4-deoxychorismate 10V, Negative-QTOFsplash10-00di-1590000000-d6e2a54c8e44b1b75d852015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-amino-4-deoxychorismate 20V, Negative-QTOFsplash10-0r7i-0930000000-0e8cf668b969fac1793b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-amino-4-deoxychorismate 40V, Negative-QTOFsplash10-0nmr-2900000000-f1c52f522ed17c4feb672015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-amino-4-deoxychorismate 10V, Positive-QTOFsplash10-000i-2900000000-230aeda7aef66c877ab42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-amino-4-deoxychorismate 20V, Positive-QTOFsplash10-007c-5900000000-768f8cbcb807b9e6947e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-amino-4-deoxychorismate 40V, Positive-QTOFsplash10-000x-9100000000-2a70d8b0dcb555fda6282021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-amino-4-deoxychorismate 10V, Negative-QTOFsplash10-0f83-2900000000-b5f4d3f34bb6536a3ab22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-amino-4-deoxychorismate 20V, Negative-QTOFsplash10-01qi-1900000000-a86a6c08b74e46f59e322021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-amino-4-deoxychorismate 40V, Negative-QTOFsplash10-01pc-3900000000-d5faf3cf20848c28d8352021-10-21Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB030486
KNApSAcK IDC00000730
Chemspider ID391414
KEGG Compound IDC11355
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound443142
PDB IDNot Available
ChEBI ID18198
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 ReferencesNot Available