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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:30:18 UTC

Update Date

2022-03-07 02:56:24 UTC

HMDB ID

HMDB0039955

Secondary Accession Numbers

HMDB39955

Metabolite Identification

Common Name

Carotamine

Description

Carotamine belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Carotamine has been detected, but not quantified in, root vegetables. This could make carotamine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Carotamine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0039955
     RDKit          3D
Carotamine
 33 34  0  0  0  0  0  0  0  0999 V2000
   -6.5448    0.1933    0.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264   -0.0181    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920    1.0672    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148    0.8513    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072   -0.4094    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732   -0.6120    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737   -1.6940    0.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    0.3457   -0.0927 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245    0.3190   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    1.3823   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274    1.3910   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507    0.3469   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164    0.3409   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2627   -0.6222    0.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074    1.4100   -0.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -0.7124    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -1.8332    0.9410 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685   -0.7053    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815   -1.4703    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446   -1.2997    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1761   -0.5135   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9515    1.0792    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6415    2.0577   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174    1.7476    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281    1.2133   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    2.2221   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314    2.2396   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292    2.3455   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709   -2.6019    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673   -1.8713    1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6122   -1.5738    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940   -2.4724    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3130   -2.1430    0.4427 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  2  0
  5 19  1  0
 19 20  2  0
 20  2  1  0
 18  9  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 15 28  1  0
 17 29  1  0
 17 30  1  0
 18 31  1  0
 19 32  1  0
 20 33  1  0
M  END


  Mrv0541 02241210402D          

 20 21  0  0  0  0            999 V2000
    2.8553   -1.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -0.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553    0.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    0.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -0.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375    1.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375    0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703    1.8535    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039955

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(C=C1)C(=O)NC1=CC=C(C(O)=O)C(N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N3O3/c15-9-3-1-8(2-4-9)13(18)17-10-5-6-11(14(19)20)12(16)7-10/h1-7H,15-16H2,(H,17,18)(H,19,20)

> <INCHI_KEY>
GGUOSFAJMKBDFW-UHFFFAOYSA-N

> <FORMULA>
C14H13N3O3

> <MOLECULAR_WEIGHT>
271.2713

> <EXACT_MASS>
271.095691297

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.99906460505383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-4-(4-aminobenzamido)benzoic acid

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.7148616216666666

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.471886273398066

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.854589063158893

> <JCHEM_PKA_STRONGEST_BASIC>
2.785171220164086

> <JCHEM_POLAR_SURFACE_AREA>
118.43999999999998

> <JCHEM_REFRACTIVITY>
78.2485

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-(4-aminobenzamido)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039955
     RDKit          3D
Carotamine
 33 34  0  0  0  0  0  0  0  0999 V2000
   -6.5448    0.1933    0.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264   -0.0181    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920    1.0672    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148    0.8513    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072   -0.4094    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732   -0.6120    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737   -1.6940    0.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    0.3457   -0.0927 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245    0.3190   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    1.3823   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274    1.3910   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507    0.3469   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164    0.3409   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2627   -0.6222    0.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074    1.4100   -0.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -0.7124    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -1.8332    0.9410 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685   -0.7053    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815   -1.4703    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446   -1.2997    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1761   -0.5135   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9515    1.0792    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6415    2.0577   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174    1.7476    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281    1.2133   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    2.2221   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314    2.2396   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292    2.3455   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709   -2.6019    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673   -1.8713    1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6122   -1.5738    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940   -2.4724    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3130   -2.1430    0.4427 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  2  0
  5 19  1  0
 19 20  2  0
 20  2  1  0
 18  9  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 15 28  1  0
 17 29  1  0
 17 30  1  0
 18 31  1  0
 19 32  1  0
 20 33  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       5.330  -3.470   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.330  -1.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.665  -1.160   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.997  -1.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.997   0.380   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.663   1.150   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.328   0.380   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.328  -1.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.663  -1.930   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.330   1.150   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -0.004   1.150   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.339   0.380   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.671   1.152   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.341  -1.160   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.661   2.692   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.990   3.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.330   2.692   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.330   1.152   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.990   0.372   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -6.665   3.460   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    4    8                                                       
CONECT   10    5                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   15   19                                                  
CONECT   14   12                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   13   18                                                       
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0039955
HETATM    1  N1  UNL     1      -6.545   0.193   0.098  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.126  -0.018   0.181  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.292   1.067   0.076  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.915   0.851   0.157  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.407  -0.409   0.337  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.973  -0.612   0.411  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.574  -1.694   0.951  1.00  0.00           O  
HETATM    8  N2  UNL     1      -0.085   0.346  -0.093  1.00  0.00           N  
HETATM    9  C6  UNL     1       1.325   0.319  -0.105  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.051   1.382  -0.660  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.427   1.391  -0.690  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.151   0.347  -0.171  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.616   0.341  -0.194  1.00  0.00           C  
HETATM   14  O2  UNL     1       6.263  -0.622   0.285  1.00  0.00           O  
HETATM   15  O3  UNL     1       6.307   1.410  -0.752  1.00  0.00           O  
HETATM   16  C11 UNL     1       3.474  -0.712   0.382  1.00  0.00           C  
HETATM   17  N3  UNL     1       4.172  -1.833   0.941  1.00  0.00           N  
HETATM   18  C12 UNL     1       2.068  -0.705   0.404  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.282  -1.470   0.437  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.645  -1.300   0.362  1.00  0.00           C  
HETATM   21  H1  UNL     1      -7.176  -0.514  -0.335  1.00  0.00           H  
HETATM   22  H2  UNL     1      -6.952   1.079   0.483  1.00  0.00           H  
HETATM   23  H3  UNL     1      -4.642   2.058  -0.063  1.00  0.00           H  
HETATM   24  H4  UNL     1      -2.317   1.748   0.073  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.528   1.213  -0.534  1.00  0.00           H  
HETATM   26  H6  UNL     1       1.500   2.222  -1.079  1.00  0.00           H  
HETATM   27  H7  UNL     1       3.931   2.240  -1.132  1.00  0.00           H  
HETATM   28  H8  UNL     1       5.929   2.345  -0.709  1.00  0.00           H  
HETATM   29  H9  UNL     1       4.471  -2.602   0.289  1.00  0.00           H  
HETATM   30  H10 UNL     1       4.367  -1.871   1.954  1.00  0.00           H  
HETATM   31  H11 UNL     1       1.612  -1.574   0.855  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.894  -2.472   0.579  1.00  0.00           H  
HETATM   33  H13 UNL     1      -5.313  -2.143   0.443  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3    3   20
CONECT    3    4   23
CONECT    4    5    5   24
CONECT    5    6   19
CONECT    6    7    7    8
CONECT    8    9   25
CONECT    9   10   10   18
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   16
CONECT   13   14   14   15
CONECT   15   28
CONECT   16   17   18   18
CONECT   17   29   30
CONECT   18   31
CONECT   19   20   20   32
CONECT   20   33
END

HMDB0039955
     RDKit          3D
Carotamine
 33 34  0  0  0  0  0  0  0  0999 V2000
   -6.5448    0.1933    0.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264   -0.0181    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920    1.0672    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148    0.8513    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072   -0.4094    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732   -0.6120    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737   -1.6940    0.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    0.3457   -0.0927 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245    0.3190   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    1.3823   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274    1.3910   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507    0.3469   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164    0.3409   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2627   -0.6222    0.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074    1.4100   -0.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -0.7124    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -1.8332    0.9410 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685   -0.7053    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815   -1.4703    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446   -1.2997    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1761   -0.5135   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9515    1.0792    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6415    2.0577   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174    1.7476    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281    1.2133   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    2.2221   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314    2.2396   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292    2.3455   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709   -2.6019    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673   -1.8713    1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6122   -1.5738    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940   -2.4724    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3130   -2.1430    0.4427 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  2  0
  5 19  1  0
 19 20  2  0
 20  2  1  0
 18  9  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 15 28  1  0
 17 29  1  0
 17 30  1  0
 18 31  1  0
 19 32  1  0
 20 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-amino-4-(4-aminobenzoylamino)Benzoic acid	HMDB
2-Amino-4-(4-aminobenzamido)benzoate	Generator

Chemical Formula

C₁₄H₁₃N₃O₃

Average Molecular Weight

271.2713

Monoisotopic Molecular Weight

271.095691297

IUPAC Name

2-amino-4-(4-aminobenzamido)benzoic acid

Traditional Name

2-amino-4-(4-aminobenzamido)benzoic acid

CAS Registry Number

Not Available

SMILES

NC1=CC=C(C=C1)C(=O)NC1=CC=C(C(O)=O)C(N)=C1

InChI Identifier

InChI=1S/C14H13N3O3/c15-9-3-1-8(2-4-9)13(18)17-10-5-6-11(14(19)20)12(16)7-10/h1-7H,15-16H2,(H,17,18)(H,19,20)

InChI Key

GGUOSFAJMKBDFW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Aminobenzoic acid
Aminobenzoic acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoic acid
Aniline or substituted anilines
Benzoyl
Vinylogous amide
Amino acid
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Primary amine
Amine
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039955)
Cytoplasm (HMDB: HMDB0039955)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039955)

Source

Exogenous

Exogenous (HMDB: HMDB0039955)

Food

Food (HMDB: HMDB0039955)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0039955)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039955)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	1.1	ALOGPS
logP	1.71	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.85	ChemAxon
pKa (Strongest Basic)	2.79	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	118.44 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	78.25 m³·mol⁻¹	ChemAxon
Polarizability	28 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	164.741	31661259
DarkChem	[M-H]-	168.131	31661259
DeepCCS	[M+H]+	166.804	30932474
DeepCCS	[M-H]-	164.446	30932474
DeepCCS	[M-2H]-	197.332	30932474
DeepCCS	[M+Na]+	172.897	30932474
AllCCS	[M+H]+	163.2	32859911
AllCCS	[M+H-H2O]+	159.7	32859911
AllCCS	[M+NH4]+	166.5	32859911
AllCCS	[M+Na]+	167.4	32859911
AllCCS	[M-H]-	163.5	32859911
AllCCS	[M+Na-2H]-	163.3	32859911
AllCCS	[M+HCOO]-	163.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carotamine	NC1=CC=C(C=C1)C(=O)NC1=CC=C(C(O)=O)C(N)=C1	4758.6	Standard polar	33892256
Carotamine	NC1=CC=C(C=C1)C(=O)NC1=CC=C(C(O)=O)C(N)=C1	3156.5	Standard non polar	33892256
Carotamine	NC1=CC=C(C=C1)C(=O)NC1=CC=C(C(O)=O)C(N)=C1	3309.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carotamine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(NC(=O)C2=CC=C(N)C=C2)C=C1N	3197.0	Semi standard non polar	33892256
Carotamine,1TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=C(C(=O)O)C(N)=C2)C=C1	3347.1	Semi standard non polar	33892256
Carotamine,1TMS,isomer #3	C[Si](C)(C)NC1=CC(NC(=O)C2=CC=C(N)C=C2)=CC=C1C(=O)O	3288.3	Semi standard non polar	33892256
Carotamine,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=CC=C(N)C=C1)C1=CC=C(C(=O)O)C(N)=C1	3115.5	Semi standard non polar	33892256
Carotamine,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=C(C(=O)O[Si](C)(C)C)C(N)=C2)C=C1	3373.1	Semi standard non polar	33892256
Carotamine,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=C(C(=O)O[Si](C)(C)C)C(N)=C2)C=C1	3130.8	Standard non polar	33892256
Carotamine,2TMS,isomer #2	C[Si](C)(C)NC1=CC(NC(=O)C2=CC=C(N)C=C2)=CC=C1C(=O)O[Si](C)(C)C	3362.7	Semi standard non polar	33892256
Carotamine,2TMS,isomer #2	C[Si](C)(C)NC1=CC(NC(=O)C2=CC=C(N)C=C2)=CC=C1C(=O)O[Si](C)(C)C	3083.4	Standard non polar	33892256
Carotamine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)C2=CC=C(N)C=C2)[Si](C)(C)C)C=C1N	3041.6	Semi standard non polar	33892256
Carotamine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)C2=CC=C(N)C=C2)[Si](C)(C)C)C=C1N	2907.5	Standard non polar	33892256
Carotamine,2TMS,isomer #4	C[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=C(C(=O)O)C(N[Si](C)(C)C)=C2)C=C1	3489.9	Semi standard non polar	33892256
Carotamine,2TMS,isomer #4	C[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=C(C(=O)O)C(N[Si](C)(C)C)=C2)C=C1	3301.4	Standard non polar	33892256
Carotamine,2TMS,isomer #5	C[Si](C)(C)N(C1=CC=C(C(=O)NC2=CC=C(C(=O)O)C(N)=C2)C=C1)[Si](C)(C)C	3331.6	Semi standard non polar	33892256
Carotamine,2TMS,isomer #5	C[Si](C)(C)N(C1=CC=C(C(=O)NC2=CC=C(C(=O)O)C(N)=C2)C=C1)[Si](C)(C)C	3160.6	Standard non polar	33892256
Carotamine,2TMS,isomer #6	C[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=C(C(=O)O)C(N)=C2)[Si](C)(C)C)C=C1	3222.2	Semi standard non polar	33892256
Carotamine,2TMS,isomer #6	C[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=C(C(=O)O)C(N)=C2)[Si](C)(C)C)C=C1	3097.6	Standard non polar	33892256
Carotamine,2TMS,isomer #7	C[Si](C)(C)N(C1=CC(NC(=O)C2=CC=C(N)C=C2)=CC=C1C(=O)O)[Si](C)(C)C	3375.2	Semi standard non polar	33892256
Carotamine,2TMS,isomer #7	C[Si](C)(C)N(C1=CC(NC(=O)C2=CC=C(N)C=C2)=CC=C1C(=O)O)[Si](C)(C)C	3080.7	Standard non polar	33892256
Carotamine,2TMS,isomer #8	C[Si](C)(C)NC1=CC(N(C(=O)C2=CC=C(N)C=C2)[Si](C)(C)C)=CC=C1C(=O)O	3239.1	Semi standard non polar	33892256
Carotamine,2TMS,isomer #8	C[Si](C)(C)NC1=CC(N(C(=O)C2=CC=C(N)C=C2)[Si](C)(C)C)=CC=C1C(=O)O	3086.3	Standard non polar	33892256
Carotamine,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=C(C(=O)O[Si](C)(C)C)C(N[Si](C)(C)C)=C2)C=C1	3486.8	Semi standard non polar	33892256
Carotamine,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=C(C(=O)O[Si](C)(C)C)C(N[Si](C)(C)C)=C2)C=C1	3229.5	Standard non polar	33892256
Carotamine,3TMS,isomer #10	C[Si](C)(C)N(C(=O)C1=CC=C(N)C=C1)C1=CC=C(C(=O)O)C(N([Si](C)(C)C)[Si](C)(C)C)=C1	3123.7	Semi standard non polar	33892256
Carotamine,3TMS,isomer #10	C[Si](C)(C)N(C(=O)C1=CC=C(N)C=C1)C1=CC=C(C(=O)O)C(N([Si](C)(C)C)[Si](C)(C)C)=C1	3017.8	Standard non polar	33892256
Carotamine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=C(NC(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1N	3298.9	Semi standard non polar	33892256
Carotamine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=C(NC(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1N	3067.2	Standard non polar	33892256
Carotamine,3TMS,isomer #3	C[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=C(C(=O)O[Si](C)(C)C)C(N)=C2)[Si](C)(C)C)C=C1	3151.6	Semi standard non polar	33892256
Carotamine,3TMS,isomer #3	C[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=C(C(=O)O[Si](C)(C)C)C(N)=C2)[Si](C)(C)C)C=C1	3007.6	Standard non polar	33892256
Carotamine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC=C(NC(=O)C2=CC=C(N)C=C2)C=C1N([Si](C)(C)C)[Si](C)(C)C	3323.3	Semi standard non polar	33892256
Carotamine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC=C(NC(=O)C2=CC=C(N)C=C2)C=C1N([Si](C)(C)C)[Si](C)(C)C	2946.3	Standard non polar	33892256
Carotamine,3TMS,isomer #5	C[Si](C)(C)NC1=CC(N(C(=O)C2=CC=C(N)C=C2)[Si](C)(C)C)=CC=C1C(=O)O[Si](C)(C)C	3145.0	Semi standard non polar	33892256
Carotamine,3TMS,isomer #5	C[Si](C)(C)NC1=CC(N(C(=O)C2=CC=C(N)C=C2)[Si](C)(C)C)=CC=C1C(=O)O[Si](C)(C)C	2985.6	Standard non polar	33892256
Carotamine,3TMS,isomer #6	C[Si](C)(C)NC1=CC(NC(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=CC=C1C(=O)O	3423.3	Semi standard non polar	33892256
Carotamine,3TMS,isomer #6	C[Si](C)(C)NC1=CC(NC(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=CC=C1C(=O)O	3238.8	Standard non polar	33892256
Carotamine,3TMS,isomer #7	C[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=C(C(=O)O)C(N[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1	3304.8	Semi standard non polar	33892256
Carotamine,3TMS,isomer #7	C[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=C(C(=O)O)C(N[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1	3197.5	Standard non polar	33892256
Carotamine,3TMS,isomer #8	C[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=C(C(=O)O)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1	3442.7	Semi standard non polar	33892256
Carotamine,3TMS,isomer #8	C[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=C(C(=O)O)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1	3260.9	Standard non polar	33892256
Carotamine,3TMS,isomer #9	C[Si](C)(C)N(C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)C1=CC=C(C(=O)O)C(N)=C1	3154.9	Semi standard non polar	33892256
Carotamine,3TMS,isomer #9	C[Si](C)(C)N(C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)C1=CC=C(C(=O)O)C(N)=C1	3068.6	Standard non polar	33892256
Carotamine,4TMS,isomer #1	C[Si](C)(C)NC1=CC(NC(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=CC=C1C(=O)O[Si](C)(C)C	3431.0	Semi standard non polar	33892256
Carotamine,4TMS,isomer #1	C[Si](C)(C)NC1=CC(NC(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=CC=C1C(=O)O[Si](C)(C)C	3097.9	Standard non polar	33892256
Carotamine,4TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=C(C(=O)O[Si](C)(C)C)C(N[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1	3259.2	Semi standard non polar	33892256
Carotamine,4TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=C(C(=O)O[Si](C)(C)C)C(N[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1	3040.3	Standard non polar	33892256
Carotamine,4TMS,isomer #3	C[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=C(C(=O)O[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1	3380.4	Semi standard non polar	33892256
Carotamine,4TMS,isomer #3	C[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=C(C(=O)O[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1	2995.1	Standard non polar	33892256
Carotamine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C=C1N	3095.9	Semi standard non polar	33892256
Carotamine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C=C1N	2958.9	Standard non polar	33892256
Carotamine,4TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)C2=CC=C(N)C=C2)[Si](C)(C)C)C=C1N([Si](C)(C)C)[Si](C)(C)C	3022.2	Semi standard non polar	33892256
Carotamine,4TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)C2=CC=C(N)C=C2)[Si](C)(C)C)C=C1N([Si](C)(C)C)[Si](C)(C)C	2842.2	Standard non polar	33892256
Carotamine,4TMS,isomer #6	C[Si](C)(C)N(C1=CC=C(C(=O)NC2=CC=C(C(=O)O)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1)[Si](C)(C)C	3393.3	Semi standard non polar	33892256
Carotamine,4TMS,isomer #6	C[Si](C)(C)N(C1=CC=C(C(=O)NC2=CC=C(C(=O)O)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1)[Si](C)(C)C	3218.8	Standard non polar	33892256
Carotamine,4TMS,isomer #7	C[Si](C)(C)NC1=CC(N(C(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)=CC=C1C(=O)O	3208.6	Semi standard non polar	33892256
Carotamine,4TMS,isomer #7	C[Si](C)(C)NC1=CC(N(C(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)=CC=C1C(=O)O	3143.0	Standard non polar	33892256
Carotamine,4TMS,isomer #8	C[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=C(C(=O)O)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1	3177.4	Semi standard non polar	33892256
Carotamine,4TMS,isomer #8	C[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=C(C(=O)O)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1	3091.4	Standard non polar	33892256
Carotamine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(NC(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1N([Si](C)(C)C)[Si](C)(C)C	3403.9	Semi standard non polar	33892256
Carotamine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(NC(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1N([Si](C)(C)C)[Si](C)(C)C	2981.5	Standard non polar	33892256
Carotamine,5TMS,isomer #2	C[Si](C)(C)NC1=CC(N(C(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)=CC=C1C(=O)O[Si](C)(C)C	3208.0	Semi standard non polar	33892256
Carotamine,5TMS,isomer #2	C[Si](C)(C)NC1=CC(N(C(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)=CC=C1C(=O)O[Si](C)(C)C	2983.3	Standard non polar	33892256
Carotamine,5TMS,isomer #3	C[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=C(C(=O)O[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1	3151.2	Semi standard non polar	33892256
Carotamine,5TMS,isomer #3	C[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=C(C(=O)O[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1	2858.4	Standard non polar	33892256
Carotamine,5TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)C1=CC=C(C(=O)O)C(N([Si](C)(C)C)[Si](C)(C)C)=C1	3175.0	Semi standard non polar	33892256
Carotamine,5TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)C1=CC=C(C(=O)O)C(N([Si](C)(C)C)[Si](C)(C)C)=C1	3101.5	Standard non polar	33892256
Carotamine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C=C1N([Si](C)(C)C)[Si](C)(C)C	3162.4	Semi standard non polar	33892256
Carotamine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C=C1N([Si](C)(C)C)[Si](C)(C)C	2903.6	Standard non polar	33892256
Carotamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NC(=O)C2=CC=C(N)C=C2)C=C1N	3492.3	Semi standard non polar	33892256
Carotamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=C(C(=O)O)C(N)=C2)C=C1	3646.0	Semi standard non polar	33892256
Carotamine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(NC(=O)C2=CC=C(N)C=C2)=CC=C1C(=O)O	3623.2	Semi standard non polar	33892256
Carotamine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N)C=C1)C1=CC=C(C(=O)O)C(N)=C1	3375.4	Semi standard non polar	33892256
Carotamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(N)=C2)C=C1	3974.6	Semi standard non polar	33892256
Carotamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(N)=C2)C=C1	3477.1	Standard non polar	33892256
Carotamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(NC(=O)C2=CC=C(N)C=C2)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C	3909.7	Semi standard non polar	33892256
Carotamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(NC(=O)C2=CC=C(N)C=C2)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C	3416.5	Standard non polar	33892256
Carotamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)C2=CC=C(N)C=C2)[Si](C)(C)C(C)(C)C)C=C1N	3592.9	Semi standard non polar	33892256
Carotamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)C2=CC=C(N)C=C2)[Si](C)(C)C(C)(C)C)C=C1N	3244.4	Standard non polar	33892256
Carotamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=C(C(=O)O)C(N[Si](C)(C)C(C)(C)C)=C2)C=C1	4083.5	Semi standard non polar	33892256
Carotamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=C(C(=O)O)C(N[Si](C)(C)C(C)(C)C)=C2)C=C1	3740.9	Standard non polar	33892256
Carotamine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC=C(C(=O)NC2=CC=C(C(=O)O)C(N)=C2)C=C1)[Si](C)(C)C(C)(C)C	3923.6	Semi standard non polar	33892256
Carotamine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC=C(C(=O)NC2=CC=C(C(=O)O)C(N)=C2)C=C1)[Si](C)(C)C(C)(C)C	3528.2	Standard non polar	33892256
Carotamine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=C(C(=O)O)C(N)=C2)[Si](C)(C)C(C)(C)C)C=C1	3846.3	Semi standard non polar	33892256
Carotamine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=C(C(=O)O)C(N)=C2)[Si](C)(C)C(C)(C)C)C=C1	3474.6	Standard non polar	33892256
Carotamine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=CC(NC(=O)C2=CC=C(N)C=C2)=CC=C1C(=O)O)[Si](C)(C)C(C)(C)C	3933.3	Semi standard non polar	33892256
Carotamine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=CC(NC(=O)C2=CC=C(N)C=C2)=CC=C1C(=O)O)[Si](C)(C)C(C)(C)C	3508.5	Standard non polar	33892256
Carotamine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=CC(N(C(=O)C2=CC=C(N)C=C2)[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O	3796.8	Semi standard non polar	33892256
Carotamine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=CC(N(C(=O)C2=CC=C(N)C=C2)[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O	3475.1	Standard non polar	33892256
Carotamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C2)C=C1	4235.4	Semi standard non polar	33892256
Carotamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C2)C=C1	3718.5	Standard non polar	33892256
Carotamine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N)C=C1)C1=CC=C(C(=O)O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3883.3	Semi standard non polar	33892256
Carotamine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N)C=C1)C1=CC=C(C(=O)O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3607.2	Standard non polar	33892256
Carotamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NC(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1N	4137.0	Semi standard non polar	33892256
Carotamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NC(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1N	3567.3	Standard non polar	33892256
Carotamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(N)=C2)[Si](C)(C)C(C)(C)C)C=C1	3968.4	Semi standard non polar	33892256
Carotamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(N)=C2)[Si](C)(C)C(C)(C)C)C=C1	3514.7	Standard non polar	33892256
Carotamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NC(=O)C2=CC=C(N)C=C2)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4085.7	Semi standard non polar	33892256
Carotamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NC(=O)C2=CC=C(N)C=C2)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3546.4	Standard non polar	33892256
Carotamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(N(C(=O)C2=CC=C(N)C=C2)[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C	3859.4	Semi standard non polar	33892256
Carotamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(N(C(=O)C2=CC=C(N)C=C2)[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C	3451.5	Standard non polar	33892256
Carotamine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC(NC(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=CC=C1C(=O)O	4269.9	Semi standard non polar	33892256
Carotamine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC(NC(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=CC=C1C(=O)O	3814.6	Standard non polar	33892256
Carotamine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=C(C(=O)O)C(N[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1	4150.4	Semi standard non polar	33892256
Carotamine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=C(C(=O)O)C(N[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1	3761.5	Standard non polar	33892256
Carotamine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=C(C(=O)O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1	4268.2	Semi standard non polar	33892256
Carotamine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=C(C(=O)O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1	3846.0	Standard non polar	33892256
Carotamine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(C(=O)O)C(N)=C1	3971.8	Semi standard non polar	33892256
Carotamine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(C(=O)O)C(N)=C1	3609.8	Standard non polar	33892256
Carotamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(NC(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C	4317.5	Semi standard non polar	33892256
Carotamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(NC(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C	3738.1	Standard non polar	33892256
Carotamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1	4183.9	Semi standard non polar	33892256
Carotamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1	3679.8	Standard non polar	33892256
Carotamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1	4334.5	Semi standard non polar	33892256
Carotamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1	3794.8	Standard non polar	33892256
Carotamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C=C1N	4072.1	Semi standard non polar	33892256
Carotamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C=C1N	3602.6	Standard non polar	33892256
Carotamine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)C2=CC=C(N)C=C2)[Si](C)(C)C(C)(C)C)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3948.8	Semi standard non polar	33892256
Carotamine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(C(=O)C2=CC=C(N)C=C2)[Si](C)(C)C(C)(C)C)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3578.8	Standard non polar	33892256
Carotamine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=CC=C(C(=O)NC2=CC=C(C(=O)O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1)[Si](C)(C)C(C)(C)C	4385.4	Semi standard non polar	33892256
Carotamine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=CC=C(C(=O)NC2=CC=C(C(=O)O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1)[Si](C)(C)C(C)(C)C	3936.9	Standard non polar	33892256
Carotamine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC(N(C(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O	4208.3	Semi standard non polar	33892256
Carotamine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC(N(C(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O	3828.5	Standard non polar	33892256
Carotamine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=C(C(=O)O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1	4187.7	Semi standard non polar	33892256
Carotamine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=C(C(=O)O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1	3864.9	Standard non polar	33892256
Carotamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NC(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4451.5	Semi standard non polar	33892256
Carotamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NC(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3845.3	Standard non polar	33892256
Carotamine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(N(C(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C	4269.8	Semi standard non polar	33892256
Carotamine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(N(C(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C	3756.7	Standard non polar	33892256
Carotamine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1	4260.4	Semi standard non polar	33892256
Carotamine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1	3795.8	Standard non polar	33892256
Carotamine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(C(=O)O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4271.5	Semi standard non polar	33892256
Carotamine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(C(=O)O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3981.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carotamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fk9-9840000000-a4733bea2808044b87da	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carotamine GC-MS (1 TMS) - 70eV, Positive	splash10-00di-7983000000-d5433a9fdaf0ae7a1098	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carotamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carotamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carotamine 10V, Positive-QTOF	splash10-00di-0390000000-f5beb44d25a210daa3de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carotamine 20V, Positive-QTOF	splash10-00di-0940000000-861df48f737921060d76	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carotamine 40V, Positive-QTOF	splash10-0006-9400000000-9f4d88b03e668d7b7b37	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carotamine 10V, Negative-QTOF	splash10-00b9-0090000000-609a1002d0eeea45edea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carotamine 20V, Negative-QTOF	splash10-004i-1390000000-979fd25463bbfc61222e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carotamine 40V, Negative-QTOF	splash10-0006-8910000000-e7472930d56ad89d8d5f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carotamine 10V, Positive-QTOF	splash10-0udi-0090000000-38eed0c1cb7bbe122ed3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carotamine 20V, Positive-QTOF	splash10-0udi-0390000000-af8afae3fb06fcc84260	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carotamine 40V, Positive-QTOF	splash10-00xu-9710000000-564d3b92a81ccf59e65e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carotamine 10V, Negative-QTOF	splash10-00di-0090000000-f8f70dc84ae52b63d29d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carotamine 20V, Negative-QTOF	splash10-004i-0190000000-942c86e227e4c8e5bdb1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carotamine 40V, Negative-QTOF	splash10-0a59-1910000000-ae4050177c0ae149fa40	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019618

KNApSAcK ID

Not Available

Chemspider ID

30777387

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752767

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Carotamine (HMDB0039955)

MOL for HMDB0039955 (Carotamine)

3D MOL for HMDB0039955 (Carotamine)

3D SDF for HMDB0039955 (Carotamine)

3D-SDF for HMDB0039955 (Carotamine)

PDB for HMDB0039955 (Carotamine)

3D PDB for HMDB0039955 (Carotamine)

SMILES for HMDB0039955 (Carotamine)

INCHI for HMDB0039955 (Carotamine)

Structure for HMDB0039955 (Carotamine)

3D Structure for HMDB0039955 (Carotamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra