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Showing metabocard for Indole-3-carboxilic acid-O-sulphate (HMDB0060002)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-04-09 21:19:00 UTC
Update Date2019-07-23 07:13:23 UTC
HMDB IDHMDB0060002
Secondary Accession Numbers
  • HMDB60002
Metabolite Identification
Common NameIndole-3-carboxilic acid-O-sulphate
DescriptionIndole-3-carboxilic acid-O-sulphate belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. It is the best known of the auxins, and has been the subject of extensive studies by plant physiologists. indole-3-carboxylic acid (CHEBI:24809) is a indol-3-yl carboxylic acid (CHEBI:24810). Indole-3-carboxilic acid-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa). Indole-3-carboxilic acid-O-sulphate is a conjugate of Indole-3-carboxilic acid and sulphate. Indole-3-acetic acid (IAA) is the most common, naturally-occurring, plant hormone of the auxin class.
Structure
Data?1563866003
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060002 (Indole-3-carboxilic acid-O-sulphate)


  Mrv1652304062013142D          

 16 17  0  0  0  0            999 V2000
   -1.4143    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   -1.1389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    1.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281    1.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    1.9910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471    2.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668    2.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637    2.7879    0.0000 O   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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060002 (Indole-3-carboxilic acid-O-sulphate)

HMDB0060002
     RDKit          3D
Indole-3-carboxilic acid-O-sulphate
 23 24  0  0  0  0  0  0  0  0999 V2000
    2.5516   -1.3287    0.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -0.5078   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    0.8329   -0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553    1.2957   -0.1960 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.7601    2.4898    0.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    1.6980   -1.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163    0.0583    0.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238   -0.9757   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032   -2.2784    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477   -2.2528    0.0447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196   -1.0175   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766   -0.4311   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972    0.9299   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826    1.7374   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    1.1661   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054   -0.1911   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4198    0.0960   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392   -3.1575    0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372   -3.1053    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354   -1.0785   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947    1.3475   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810    2.8299   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    1.8430   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  8  1  0
 16 11  1  0
  7 17  1  0
  9 18  1  0
 10 19  1  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
 15 23  1  0
M  END
Download

3D SDF for HMDB0060002 (Indole-3-carboxilic acid-O-sulphate)


  Mrv1652304062013142D          

 16 17  0  0  0  0            999 V2000
   -1.4143    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   -1.1389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    1.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281    1.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    1.9910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471    2.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668    2.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637    2.7879    0.0000 O   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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060002

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)OC(=O)C1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO5S/c11-9(15-16(12,13)14)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,12,13,14)

> <INCHI_KEY>
BXPGPYRRSKPDOZ-UHFFFAOYSA-N

> <FORMULA>
C9H7NO5S

> <MOLECULAR_WEIGHT>
241.221

> <EXACT_MASS>
241.004493029

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
21.638830412338482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1H-indole-3-carbonyloxy)sulfonic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
1.4542773706666667

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.902098502492333

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9161048960461358

> <JCHEM_PKA_STRONGEST_BASIC>
-7.493326837105691

> <JCHEM_POLAR_SURFACE_AREA>
96.46000000000001

> <JCHEM_REFRACTIVITY>
54.67930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-indole-3-carbonyloxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060002 (Indole-3-carboxilic acid-O-sulphate)

HMDB0060002
     RDKit          3D
Indole-3-carboxilic acid-O-sulphate
 23 24  0  0  0  0  0  0  0  0999 V2000
    2.5516   -1.3287    0.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -0.5078   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    0.8329   -0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553    1.2957   -0.1960 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.7601    2.4898    0.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    1.6980   -1.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163    0.0583    0.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238   -0.9757   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032   -2.2784    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477   -2.2528    0.0447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196   -1.0175   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766   -0.4311   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972    0.9299   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826    1.7374   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    1.1661   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054   -0.1911   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4198    0.0960   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392   -3.1575    0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372   -3.1053    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354   -1.0785   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947    1.3475   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810    2.8299   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    1.8430   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  8  1  0
 16 11  1  0
  7 17  1  0
  9 18  1  0
 10 19  1  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
 15 23  1  0
M  END
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PDB for HMDB0060002 (Indole-3-carboxilic acid-O-sulphate)

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      -2.640   0.660   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.974  -0.110   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.974  -1.650   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.640  -2.420   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.306  -1.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.306  -0.110   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.158  -2.126   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.063  -0.880   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.158   0.366   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.634   1.830   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.122   2.229   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.426   2.947   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0       2.520   3.717   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0       4.008   4.115   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.431   4.806   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.919   5.204   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    7    6                                                  
CONECT    6    1    5    9                                                  
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    6    8   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   13                                                       
CONECT   12   10                                                            
CONECT   13   11   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0060002 (Indole-3-carboxilic acid-O-sulphate)

COMPND    HMDB0060002
HETATM    1  O1  UNL     1       2.552  -1.329   0.051  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.608  -0.508  -0.058  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.929   0.833  -0.189  1.00  0.00           O  
HETATM    4  S1  UNL     1       3.555   1.296  -0.196  1.00  0.00           S  
HETATM    5  O3  UNL     1       3.760   2.490   0.721  1.00  0.00           O  
HETATM    6  O4  UNL     1       3.901   1.698  -1.613  1.00  0.00           O  
HETATM    7  O5  UNL     1       4.516   0.058   0.357  1.00  0.00           O  
HETATM    8  C2  UNL     1       0.224  -0.976  -0.044  1.00  0.00           C  
HETATM    9  C3  UNL     1      -0.203  -2.278   0.081  1.00  0.00           C  
HETATM   10  N1  UNL     1      -1.548  -2.253   0.045  1.00  0.00           N  
HETATM   11  C4  UNL     1      -2.020  -1.018  -0.095  1.00  0.00           C  
HETATM   12  C5  UNL     1      -3.277  -0.431  -0.187  1.00  0.00           C  
HETATM   13  C6  UNL     1      -3.397   0.930  -0.331  1.00  0.00           C  
HETATM   14  C7  UNL     1      -2.283   1.737  -0.387  1.00  0.00           C  
HETATM   15  C8  UNL     1      -1.043   1.166  -0.297  1.00  0.00           C  
HETATM   16  C9  UNL     1      -0.905  -0.191  -0.153  1.00  0.00           C  
HETATM   17  H1  UNL     1       5.420   0.096  -0.048  1.00  0.00           H  
HETATM   18  H2  UNL     1       0.439  -3.158   0.188  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.137  -3.105   0.118  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.135  -1.079  -0.142  1.00  0.00           H  
HETATM   21  H5  UNL     1      -4.395   1.347  -0.400  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.381   2.830  -0.503  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.180   1.843  -0.346  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    8
CONECT    3    4
CONECT    4    5    5    6    6
CONECT    4    7
CONECT    7   17
CONECT    8    9    9   16
CONECT    9   10   18
CONECT   10   11   19
CONECT   11   12   12   16
CONECT   12   13   20
CONECT   13   14   14   21
CONECT   14   15   22
CONECT   15   16   16   23
END
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SMILES for HMDB0060002 (Indole-3-carboxilic acid-O-sulphate)

OS(=O)(=O)OC(=O)C1=CNC2=C1C=CC=C2
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INCHI for HMDB0060002 (Indole-3-carboxilic acid-O-sulphate)

InChI=1S/C9H7NO5S/c11-9(15-16(12,13)14)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,12,13,14)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Indole-3-carboxilate-O-sulfateGenerator
Indole-3-carboxilate-O-sulphateGenerator
Indole-3-carboxilic acid-O-sulfuric acidGenerator
Indole-3-carboxilic acid-O-sulphuric acidGenerator
(1H-Indole-3-carbonyloxy)sulfonateGenerator
(1H-Indole-3-carbonyloxy)sulphonateGenerator
(1H-Indole-3-carbonyloxy)sulphonic acidGenerator
Chemical FormulaC9H7NO5S
Average Molecular Weight241.221
Monoisotopic Molecular Weight241.004493029
IUPAC Name(1H-indole-3-carbonyloxy)sulfonic acid
Traditional Name1H-indole-3-carbonyloxysulfonic acid
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)OC(=O)C1=CNC2=C1C=CC=C2
InChI Identifier
InChI=1S/C9H7NO5S/c11-9(15-16(12,13)14)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,12,13,14)
InChI KeyBXPGPYRRSKPDOZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndolecarboxylic acids and derivatives
Direct ParentIndolecarboxylic acids and derivatives
Alternative Parents
Substituents
  • Indolecarboxylic acid derivative
  • Indole
  • Pyrrole-3-carboxylic acid or derivatives
  • Substituted pyrrole
  • Sulfuric acid monoester
  • Sulfuric acid ester
  • Benzenoid
  • Organic sulfuric acid or derivatives
  • Pyrrole
  • Heteroaromatic compound
  • Vinylogous amide
  • Carboxylic acid salt
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic salt
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.37 g/LALOGPS
logP-0.33ALOGPS
logP1.45ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area96.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.68 m³·mol⁻¹ChemAxon
Polarizability21.64 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+154.34931661259
DarkChem[M-H]-151.05331661259
DeepCCS[M+H]+141.83330932474
DeepCCS[M-H]-139.43730932474
DeepCCS[M-2H]-172.58230932474
DeepCCS[M+Na]+147.74530932474
AllCCS[M+H]+151.232859911
AllCCS[M+H-H2O]+147.332859911
AllCCS[M+NH4]+154.932859911
AllCCS[M+Na]+155.932859911
AllCCS[M-H]-145.532859911
AllCCS[M+Na-2H]-145.432859911
AllCCS[M+HCOO]-145.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.4 minutes32390414
Predicted by Siyang on May 30, 202212.0344 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.81 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1701.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid366.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid112.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid221.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid208.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid415.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid458.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)139.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid867.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid358.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1290.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid300.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid318.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate557.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA232.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water181.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Indole-3-carboxilic acid-O-sulphateOS(=O)(=O)OC(=O)C1=CNC2=C1C=CC=C23628.5Standard polar33892256
Indole-3-carboxilic acid-O-sulphateOS(=O)(=O)OC(=O)C1=CNC2=C1C=CC=C21639.5Standard non polar33892256
Indole-3-carboxilic acid-O-sulphateOS(=O)(=O)OC(=O)C1=CNC2=C1C=CC=C22480.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Indole-3-carboxilic acid-O-sulphate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC(=O)C1=C[NH]C2=CC=CC=C122292.2Semi standard non polar33892256
Indole-3-carboxilic acid-O-sulphate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC(=O)C1=C[NH]C2=CC=CC=C122232.7Standard non polar33892256
Indole-3-carboxilic acid-O-sulphate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC(=O)C1=C[NH]C2=CC=CC=C123301.9Standard polar33892256
Indole-3-carboxilic acid-O-sulphate,1TMS,isomer #2C[Si](C)(C)N1C=C(C(=O)OS(=O)(=O)O)C2=CC=CC=C212242.6Semi standard non polar33892256
Indole-3-carboxilic acid-O-sulphate,1TMS,isomer #2C[Si](C)(C)N1C=C(C(=O)OS(=O)(=O)O)C2=CC=CC=C212330.9Standard non polar33892256
Indole-3-carboxilic acid-O-sulphate,1TMS,isomer #2C[Si](C)(C)N1C=C(C(=O)OS(=O)(=O)O)C2=CC=CC=C213444.4Standard polar33892256
Indole-3-carboxilic acid-O-sulphate,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC(=O)C1=CN([Si](C)(C)C)C2=CC=CC=C122312.1Semi standard non polar33892256
Indole-3-carboxilic acid-O-sulphate,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC(=O)C1=CN([Si](C)(C)C)C2=CC=CC=C122423.1Standard non polar33892256
Indole-3-carboxilic acid-O-sulphate,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC(=O)C1=CN([Si](C)(C)C)C2=CC=CC=C123002.1Standard polar33892256
Indole-3-carboxilic acid-O-sulphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)C1=C[NH]C2=CC=CC=C122546.3Semi standard non polar33892256
Indole-3-carboxilic acid-O-sulphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)C1=C[NH]C2=CC=CC=C122503.6Standard non polar33892256
Indole-3-carboxilic acid-O-sulphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)C1=C[NH]C2=CC=CC=C123290.0Standard polar33892256
Indole-3-carboxilic acid-O-sulphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=C(C(=O)OS(=O)(=O)O)C2=CC=CC=C212508.6Semi standard non polar33892256
Indole-3-carboxilic acid-O-sulphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=C(C(=O)OS(=O)(=O)O)C2=CC=CC=C212537.3Standard non polar33892256
Indole-3-carboxilic acid-O-sulphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=C(C(=O)OS(=O)(=O)O)C2=CC=CC=C213458.9Standard polar33892256
Indole-3-carboxilic acid-O-sulphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C122756.1Semi standard non polar33892256
Indole-3-carboxilic acid-O-sulphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C122942.6Standard non polar33892256
Indole-3-carboxilic acid-O-sulphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C123067.5Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound124202109
PDB IDNot Available
ChEBI ID89621
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. van der Hooft JJ, de Vos RC, Mihaleva V, Bino RJ, Ridder L, de Roo N, Jacobs DM, van Duynhoven JP, Vervoort J: Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake. Anal Chem. 2012 Aug 21;84(16):7263-71. doi: 10.1021/ac3017339. Epub 2012 Aug 2. [PubMed:22827565 ]