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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:06:52 UTC

Update Date

2021-09-26 22:56:34 UTC

HMDB ID

HMDB0247099

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Nitrotryptophan

Description

6-Nitrotryptophan belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Based on a literature review a significant number of articles have been published on 6-Nitrotryptophan. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-nitrotryptophan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Nitrotryptophan is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0247099
     RDKit          3D
6-Nitrotryptophan
 29 30  0  0  0  0  0  0  0  0999 V2000
   -3.0007   -0.1398    1.4964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   -0.0571    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    0.5318   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055   -0.2798    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -1.4430    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089   -1.8367    1.1368 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878   -0.9809    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827   -0.9518    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859    0.0912   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238    0.1600   -0.1898 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.8017   -0.7201    0.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317    1.1923   -0.8548 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.9344    1.0721   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    1.0416   -0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9315   -0.0047   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441    0.8363   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742    1.3784    0.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820    1.1131   -1.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566    0.7371    1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -0.9863    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428   -1.0494   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    0.5013   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    1.5784   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854   -1.9072    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789   -2.6858    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507   -1.7350    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924    1.8974   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    1.7937   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8640    0.8532   -2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  2  0
 13 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 15  4  1  0
 15  7  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  6 25  1  0
  8 26  1  0
 13 27  1  0
 14 28  1  0
 18 29  1  0
M  CHG  2  10   1  12  -1
M  END

  Mrv1652309112102072D          

 18 19  0  0  0  0            999 V2000
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -1.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -0.3707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_ID>
HMDB0247099

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CNC2=C1C=CC(=C2)[N+]([O-])=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H11N3O4/c12-9(11(15)16)3-6-5-13-10-4-7(14(17)18)1-2-8(6)10/h1-2,4-5,9,13H,3,12H2,(H,15,16)

> <INCHI_KEY>
AWLWPSSHYJQPCH-UHFFFAOYSA-N

> <FORMULA>
C11H11N3O4

> <MOLECULAR_WEIGHT>
249.226

> <EXACT_MASS>
249.074955846

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.831131468789238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-1.1462599013266008

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.140143851700333

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6930742761378728

> <JCHEM_PKA_STRONGEST_BASIC>
9.385434483051846

> <JCHEM_POLAR_SURFACE_AREA>
122.25

> <JCHEM_REFRACTIVITY>
62.523300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247099
     RDKit          3D
6-Nitrotryptophan
 29 30  0  0  0  0  0  0  0  0999 V2000
   -3.0007   -0.1398    1.4964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   -0.0571    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    0.5318   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055   -0.2798    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -1.4430    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089   -1.8367    1.1368 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878   -0.9809    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827   -0.9518    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859    0.0912   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238    0.1600   -0.1898 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.8017   -0.7201    0.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317    1.1923   -0.8548 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.9344    1.0721   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    1.0416   -0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9315   -0.0047   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441    0.8363   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742    1.3784    0.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820    1.1131   -1.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566    0.7371    1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -0.9863    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428   -1.0494   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    0.5013   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    1.5784   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854   -1.9072    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789   -2.6858    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507   -1.7350    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924    1.8974   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    1.7937   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8640    0.8532   -2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  2  0
 13 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 15  4  1  0
 15  7  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  6 25  1  0
  8 26  1  0
 13 27  1  0
 14 28  1  0
 18 29  1  0
M  CHG  2  10   1  12  -1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.198   4.383   0.000  0.00  0.00           N+1
HETATM    8  O   UNK     0       5.198   5.923   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.531   3.613   0.000  0.00  0.00           O-1
HETATM   10  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.287  -1.012   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.189  -2.477   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.841  -3.621   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.696  -2.797   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       1.793  -0.692   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    3   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0247099
HETATM    1  N1  UNL     1      -3.001  -0.140   1.496  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.872  -0.057   0.051  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.560   0.532  -0.340  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.406  -0.280   0.161  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.446  -1.443   0.902  1.00  0.00           C  
HETATM    6  N2  UNL     1       0.809  -1.837   1.137  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.688  -0.981   0.581  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.083  -0.952   0.544  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.686   0.091  -0.127  1.00  0.00           C  
HETATM   10  N3  UNL     1       5.124   0.160  -0.190  1.00  0.00           N1+
HETATM   11  O1  UNL     1       5.802  -0.720   0.362  1.00  0.00           O  
HETATM   12  O2  UNL     1       5.732   1.192  -0.855  1.00  0.00           O1-
HETATM   13  C8  UNL     1       2.934   1.072  -0.742  1.00  0.00           C  
HETATM   14  C9  UNL     1       1.554   1.042  -0.705  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.932  -0.005  -0.031  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.944   0.836  -0.466  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.774   1.378   0.320  1.00  0.00           O  
HETATM   18  O4  UNL     1      -4.082   1.113  -1.817  1.00  0.00           O  
HETATM   19  H1  UNL     1      -3.457   0.737   1.872  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.574  -0.986   1.747  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.043  -1.049  -0.429  1.00  0.00           H  
HETATM   22  H4  UNL     1      -1.488   0.501  -1.454  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.505   1.578  -0.030  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.385  -1.907   1.210  1.00  0.00           H  
HETATM   25  H7  UNL     1       1.079  -2.686   1.674  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.651  -1.735   1.035  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.392   1.897  -1.273  1.00  0.00           H  
HETATM   28  H10 UNL     1       0.937   1.794  -1.176  1.00  0.00           H  
HETATM   29  H11 UNL     1      -4.864   0.853  -2.378  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3   16   21
CONECT    3    4   22   23
CONECT    4    5    5   15
CONECT    5    6   24
CONECT    6    7   25
CONECT    7    8    8   15
CONECT    8    9   26
CONECT    9   10   13   13
CONECT   10   11   11   12
CONECT   13   14   27
CONECT   14   15   15   28
CONECT   16   17   17   18
CONECT   18   29
END

HMDB0247099
     RDKit          3D
6-Nitrotryptophan
 29 30  0  0  0  0  0  0  0  0999 V2000
   -3.0007   -0.1398    1.4964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   -0.0571    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    0.5318   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055   -0.2798    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -1.4430    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089   -1.8367    1.1368 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878   -0.9809    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827   -0.9518    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859    0.0912   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238    0.1600   -0.1898 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.8017   -0.7201    0.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317    1.1923   -0.8548 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.9344    1.0721   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    1.0416   -0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9315   -0.0047   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441    0.8363   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742    1.3784    0.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820    1.1131   -1.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566    0.7371    1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -0.9863    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428   -1.0494   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    0.5013   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    1.5784   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854   -1.9072    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789   -2.6858    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507   -1.7350    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924    1.8974   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    1.7937   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8640    0.8532   -2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  2  0
 13 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 15  4  1  0
 15  7  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  6 25  1  0
  8 26  1  0
 13 27  1  0
 14 28  1  0
 18 29  1  0
M  CHG  2  10   1  12  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₁N₃O₄

Average Molecular Weight

249.226

Monoisotopic Molecular Weight

249.074955846

IUPAC Name

2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid

Traditional Name

2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CNC2=C1C=CC(=C2)[N+]([O-])=O)C(O)=O

InChI Identifier

InChI=1S/C11H11N3O4/c12-9(11(15)16)3-6-5-13-10-4-7(14(17)18)1-2-8(6)10/h1-2,4-5,9,13H,3,12H2,(H,15,16)

InChI Key

AWLWPSSHYJQPCH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Indolyl carboxylic acid derivative
Alpha-amino acid
Alpha-amino acid or derivatives
3-alkylindole
Indole
Nitroaromatic compound
Aralkylamine
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Organic nitro compound
Amino acid or derivatives
C-nitro compound
Amino acid
Azacycle
Organic 1,3-dipolar compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Carbonyl group
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organic zwitterion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	-0.91	ALOGPS
logP	-1.1	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	1.69	ChemAxon
pKa (Strongest Basic)	9.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.25 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	62.52 m³·mol⁻¹	ChemAxon
Polarizability	23.83 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
DeepCCS	[M+H]+	154.244	30932474
DeepCCS	[M-H]-	152.026	30932474
DeepCCS	[M-2H]-	185.266	30932474
DeepCCS	[M+Na]+	160.361	30932474
AllCCS	[M+H]+	155.1	32859911
AllCCS	[M+H-H2O]+	151.6	32859911
AllCCS	[M+NH4]+	158.3	32859911
AllCCS	[M+Na]+	159.2	32859911
AllCCS	[M-H]-	154.8	32859911
AllCCS	[M+Na-2H]-	154.6	32859911
AllCCS	[M+HCOO]-	154.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Nitrotryptophan	NC(CC1=CNC2=C1C=CC(=C2)[N+]([O-])=O)C(O)=O	3919.7	Standard polar	33892256
6-Nitrotryptophan	NC(CC1=CNC2=C1C=CC(=C2)[N+]([O-])=O)C(O)=O	2463.7	Standard non polar	33892256
6-Nitrotryptophan	NC(CC1=CNC2=C1C=CC(=C2)[N+]([O-])=O)C(O)=O	2914.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Nitrotryptophan,2TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC([N+](=O)[O-])=CC=C12)C(=O)O[Si](C)(C)C	2519.7	Semi standard non polar	33892256
6-Nitrotryptophan,2TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC([N+](=O)[O-])=CC=C12)C(=O)O[Si](C)(C)C	2490.9	Standard non polar	33892256
6-Nitrotryptophan,2TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC([N+](=O)[O-])=CC=C12)C(=O)O[Si](C)(C)C	3169.9	Standard polar	33892256
6-Nitrotryptophan,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC([N+](=O)[O-])=CC=C12	2613.8	Semi standard non polar	33892256
6-Nitrotryptophan,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC([N+](=O)[O-])=CC=C12	2490.0	Standard non polar	33892256
6-Nitrotryptophan,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC([N+](=O)[O-])=CC=C12	3263.8	Standard polar	33892256
6-Nitrotryptophan,2TMS,isomer #3	C[Si](C)(C)N(C(CC1=C[NH]C2=CC([N+](=O)[O-])=CC=C12)C(=O)O)[Si](C)(C)C	2704.7	Semi standard non polar	33892256
6-Nitrotryptophan,2TMS,isomer #3	C[Si](C)(C)N(C(CC1=C[NH]C2=CC([N+](=O)[O-])=CC=C12)C(=O)O)[Si](C)(C)C	2593.9	Standard non polar	33892256
6-Nitrotryptophan,2TMS,isomer #3	C[Si](C)(C)N(C(CC1=C[NH]C2=CC([N+](=O)[O-])=CC=C12)C(=O)O)[Si](C)(C)C	3387.1	Standard polar	33892256
6-Nitrotryptophan,2TMS,isomer #4	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC([N+](=O)[O-])=CC=C12)C(=O)O	2626.8	Semi standard non polar	33892256
6-Nitrotryptophan,2TMS,isomer #4	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC([N+](=O)[O-])=CC=C12)C(=O)O	2543.7	Standard non polar	33892256
6-Nitrotryptophan,2TMS,isomer #4	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC([N+](=O)[O-])=CC=C12)C(=O)O	3288.9	Standard polar	33892256
6-Nitrotryptophan,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC([N+](=O)[O-])=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2660.6	Semi standard non polar	33892256
6-Nitrotryptophan,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC([N+](=O)[O-])=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2644.7	Standard non polar	33892256
6-Nitrotryptophan,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC([N+](=O)[O-])=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2999.7	Standard polar	33892256
6-Nitrotryptophan,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC([N+](=O)[O-])=CC=C12)C(=O)O[Si](C)(C)C	2552.4	Semi standard non polar	33892256
6-Nitrotryptophan,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC([N+](=O)[O-])=CC=C12)C(=O)O[Si](C)(C)C	2560.3	Standard non polar	33892256
6-Nitrotryptophan,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC([N+](=O)[O-])=CC=C12)C(=O)O[Si](C)(C)C	2926.3	Standard polar	33892256
6-Nitrotryptophan,3TMS,isomer #3	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC([N+](=O)[O-])=CC=C12)C(=O)O)[Si](C)(C)C	2751.4	Semi standard non polar	33892256
6-Nitrotryptophan,3TMS,isomer #3	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC([N+](=O)[O-])=CC=C12)C(=O)O)[Si](C)(C)C	2678.8	Standard non polar	33892256
6-Nitrotryptophan,3TMS,isomer #3	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC([N+](=O)[O-])=CC=C12)C(=O)O)[Si](C)(C)C	3094.4	Standard polar	33892256
6-Nitrotryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC([N+](=O)[O-])=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2737.4	Semi standard non polar	33892256
6-Nitrotryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC([N+](=O)[O-])=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2706.5	Standard non polar	33892256
6-Nitrotryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC([N+](=O)[O-])=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2831.3	Standard polar	33892256
6-Nitrotryptophan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC([N+](=O)[O-])=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3054.4	Semi standard non polar	33892256
6-Nitrotryptophan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC([N+](=O)[O-])=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	2960.4	Standard non polar	33892256
6-Nitrotryptophan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC([N+](=O)[O-])=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3253.6	Standard polar	33892256
6-Nitrotryptophan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC([N+](=O)[O-])=CC=C12	3105.3	Semi standard non polar	33892256
6-Nitrotryptophan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC([N+](=O)[O-])=CC=C12	2930.1	Standard non polar	33892256
6-Nitrotryptophan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC([N+](=O)[O-])=CC=C12	3321.3	Standard polar	33892256
6-Nitrotryptophan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC([N+](=O)[O-])=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3257.3	Semi standard non polar	33892256
6-Nitrotryptophan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC([N+](=O)[O-])=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3028.8	Standard non polar	33892256
6-Nitrotryptophan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC([N+](=O)[O-])=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3370.0	Standard polar	33892256
6-Nitrotryptophan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC([N+](=O)[O-])=CC=C12)C(=O)O	3127.7	Semi standard non polar	33892256
6-Nitrotryptophan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC([N+](=O)[O-])=CC=C12)C(=O)O	2973.6	Standard non polar	33892256
6-Nitrotryptophan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC([N+](=O)[O-])=CC=C12)C(=O)O	3338.9	Standard polar	33892256
6-Nitrotryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC([N+](=O)[O-])=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3431.8	Semi standard non polar	33892256
6-Nitrotryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC([N+](=O)[O-])=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3318.1	Standard non polar	33892256
6-Nitrotryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC([N+](=O)[O-])=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3172.4	Standard polar	33892256
6-Nitrotryptophan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC([N+](=O)[O-])=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3244.6	Semi standard non polar	33892256
6-Nitrotryptophan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC([N+](=O)[O-])=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3214.4	Standard non polar	33892256
6-Nitrotryptophan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC([N+](=O)[O-])=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3152.5	Standard polar	33892256
6-Nitrotryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC([N+](=O)[O-])=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3483.4	Semi standard non polar	33892256
6-Nitrotryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC([N+](=O)[O-])=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3276.5	Standard non polar	33892256
6-Nitrotryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC([N+](=O)[O-])=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3242.2	Standard polar	33892256
6-Nitrotryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC([N+](=O)[O-])=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3636.0	Semi standard non polar	33892256
6-Nitrotryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC([N+](=O)[O-])=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3490.9	Standard non polar	33892256
6-Nitrotryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC([N+](=O)[O-])=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3108.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Nitrotryptophan GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fc0-5940000000-6063fd05ad2fd1253e10	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Nitrotryptophan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Nitrotryptophan GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Nitrotryptophan GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Nitrotryptophan GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Nitrotryptophan GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Nitrotryptophan GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Nitrotryptophan GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

521768

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

600156

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 6-Nitrotryptophan (HMDB0247099)

MOL for HMDB0247099 (6-Nitrotryptophan)

3D MOL for HMDB0247099 (6-Nitrotryptophan)

3D SDF for HMDB0247099 (6-Nitrotryptophan)

3D-SDF for HMDB0247099 (6-Nitrotryptophan)

PDB for HMDB0247099 (6-Nitrotryptophan)

3D PDB for HMDB0247099 (6-Nitrotryptophan)

SMILES for HMDB0247099 (6-Nitrotryptophan)

INCHI for HMDB0247099 (6-Nitrotryptophan)

Structure for HMDB0247099 (6-Nitrotryptophan)

3D Structure for HMDB0247099 (6-Nitrotryptophan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra