Hmdb loader

Showing metabocard for Indole carboxylic acid sulfate (HMDB0304912)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-29 22:50:05 UTC
Update Date2021-09-29 22:50:05 UTC
HMDB IDHMDB0304912
Secondary Accession NumbersNone
Metabolite Identification
Common NameIndole carboxylic acid sulfate
DescriptionBased on a literature review very few articles have been published on indole carboxylic acid sulfate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304912 (Indole carboxylic acid sulfate)


  Mrv1652309302100512D          

 16 17  0  0  0  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -1.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628   -0.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065   -1.1402    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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 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 HMDB0304912 (Indole carboxylic acid sulfate)

HMDB0304912
     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.6015    0.9295    0.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403    0.3039    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -0.8332   -0.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898   -1.4471   -0.4895 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.5466   -2.4041   -1.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028   -0.2785   -0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919   -2.1781    0.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351    0.8353    0.6544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    1.9393    1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615    2.1398    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015    1.1076    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987    0.7836    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -0.3440   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -1.1561   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8020   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388    0.3247    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -1.7781    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.6055    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475    2.9309    1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0421    1.3965    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4379   -0.6106   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521   -2.0453   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689   -1.4195   -0.8830 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  1  0
  9 10  2  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 HMDB0304912 (Indole carboxylic acid sulfate)


  Mrv1652309302100512D          

 16 17  0  0  0  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -1.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628   -0.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065   -1.1402    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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 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>
HMDB0304912

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)OC(=O)N1C=CC2=CC=CC=C12

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

> <INCHI_KEY>
TYOWAVSXBLENBG-UHFFFAOYSA-N

> <FORMULA>
C9H7NO5S

> <MOLECULAR_WEIGHT>
241.22

> <EXACT_MASS>
241.004493503

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
21.582318128428817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
1.389900652

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9291948082866321

> <JCHEM_POLAR_SURFACE_AREA>
85.60000000000001

> <JCHEM_REFRACTIVITY>
53.547900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indole-1-carbonyloxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304912 (Indole carboxylic acid sulfate)

HMDB0304912
     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.6015    0.9295    0.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403    0.3039    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -0.8332   -0.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898   -1.4471   -0.4895 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.5466   -2.4041   -1.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028   -0.2785   -0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919   -2.1781    0.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351    0.8353    0.6544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    1.9393    1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615    2.1398    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015    1.1076    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987    0.7836    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -0.3440   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -1.1561   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8020   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388    0.3247    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -1.7781    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.6055    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475    2.9309    1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0421    1.3965    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4379   -0.6106   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521   -2.0453   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689   -1.4195   -0.8830 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  1  0
  9 10  2  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 HMDB0304912 (Indole carboxylic acid sulfate)

HEADER    PROTEIN                                 30-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-SEP-21         0                                  
HETATM    1  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.680  -1.012   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.143  -0.188   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      -0.333  -1.652   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      -0.808  -3.117   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.797  -1.177   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.132  -2.128   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   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 HMDB0304912 (Indole carboxylic acid sulfate)

COMPND    HMDB0304912
HETATM    1  O1  UNL     1       2.601   0.930   0.964  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.640   0.304   0.451  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.900  -0.833  -0.263  1.00  0.00           O  
HETATM    4  S1  UNL     1       3.490  -1.447  -0.489  1.00  0.00           S  
HETATM    5  O3  UNL     1       3.547  -2.404  -1.620  1.00  0.00           O  
HETATM    6  O4  UNL     1       4.403  -0.278  -0.822  1.00  0.00           O  
HETATM    7  O5  UNL     1       3.992  -2.178   0.924  1.00  0.00           O  
HETATM    8  N1  UNL     1       0.335   0.835   0.654  1.00  0.00           N  
HETATM    9  C2  UNL     1      -0.001   1.939   1.338  1.00  0.00           C  
HETATM   10  C3  UNL     1      -1.361   2.140   1.320  1.00  0.00           C  
HETATM   11  C4  UNL     1      -1.902   1.108   0.587  1.00  0.00           C  
HETATM   12  C5  UNL     1      -3.199   0.784   0.234  1.00  0.00           C  
HETATM   13  C6  UNL     1      -3.428  -0.344  -0.527  1.00  0.00           C  
HETATM   14  C7  UNL     1      -2.394  -1.156  -0.944  1.00  0.00           C  
HETATM   15  C8  UNL     1      -1.101  -0.802  -0.571  1.00  0.00           C  
HETATM   16  C9  UNL     1      -0.839   0.325   0.193  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.863  -1.778   1.198  1.00  0.00           H  
HETATM   18  H2  UNL     1       0.702   2.605   1.850  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.947   2.931   1.772  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.042   1.397   0.541  1.00  0.00           H  
HETATM   21  H5  UNL     1      -4.438  -0.611  -0.812  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.552  -2.045  -1.541  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.269  -1.419  -0.883  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   16
CONECT    9   10   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 HMDB0304912 (Indole carboxylic acid sulfate)

OS(=O)(=O)OC(=O)N1C=CC2=CC=CC=C12
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INCHI for HMDB0304912 (Indole carboxylic acid sulfate)

InChI=1S/C9H7NO5S/c11-9(15-16(12,13)14)10-6-5-7-3-1-2-4-8(7)10/h1-6H,(H,12,13,14)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Indole carboxylate sulfateGenerator
Indole carboxylate sulphateGenerator
Indole carboxylic acid sulfuric acidGenerator
Indole carboxylic acid sulphuric acidGenerator
Chemical FormulaC9H7NO5S
Average Molecular Weight241.22
Monoisotopic Molecular Weight241.004493503
IUPAC Name(1H-indole-1-carbonyloxy)sulfonic acid
Traditional Nameindole-1-carbonyloxysulfonic acid
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)OC(=O)N1C=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C9H7NO5S/c11-9(15-16(12,13)14)10-6-5-7-3-1-2-4-8(7)10/h1-6H,(H,12,13,14)
InChI KeyTYOWAVSXBLENBG-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
DispositionNot Available
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
logP0.14ALOGPS
logP1.39ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area85.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity53.55 m³·mol⁻¹ChemAxon
Polarizability21.58 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
AllCCS[M+H]+151.04132859911
AllCCS[M+H-H2O]+147.12132859911
AllCCS[M+Na]+155.73432859911
AllCCS[M+NH4]+154.68532859911
AllCCS[M-H]-145.42232859911
AllCCS[M+Na-2H]-145.29932859911
AllCCS[M+HCOO]-145.25932859911
DeepCCS[M-2H]-173.75730932474
DeepCCS[M+Na]+148.75930932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Indole carboxylic acid sulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC(=O)N1C=CC2=CC=CC=C212079.7Semi standard non polar33892256
Indole carboxylic acid sulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC(=O)N1C=CC2=CC=CC=C212185.5Standard non polar33892256
Indole carboxylic acid sulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC(=O)N1C=CC2=CC=CC=C213248.7Standard polar33892256
Indole carboxylic acid sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)N1C=CC2=CC=CC=C212306.4Semi standard non polar33892256
Indole carboxylic acid sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)N1C=CC2=CC=CC=C212464.0Standard non polar33892256
Indole carboxylic acid sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)N1C=CC2=CC=CC=C213232.5Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indole carboxylic acid sulfate 10V, Positive-QTOFsplash10-0006-0950000000-9fd4a6d50c939673429d2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indole carboxylic acid sulfate 20V, Positive-QTOFsplash10-0006-0900000000-c6d918355fb8cc0ba9fd2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indole carboxylic acid sulfate 40V, Positive-QTOFsplash10-0006-9500000000-5d41e473e346619df9032021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indole carboxylic acid sulfate 10V, Negative-QTOFsplash10-014r-0970000000-d699234bdc52615453542021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indole carboxylic acid sulfate 20V, Negative-QTOFsplash10-014i-0900000000-89c3f30c8225ba6d5d622021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indole carboxylic acid sulfate 40V, Negative-QTOFsplash10-014i-0900000000-89c3f30c8225ba6d5d622021-10-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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 Compound129882697
PDB IDNot Available
ChEBI IDNot Available
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. Correia MSP, Jain A, Alotaibi W, Young Tie Yang P, Rodriguez-Mateos A, Globisch D: Comparative dietary sulfated metabolome analysis reveals unknown metabolic interactions of the gut microbiome and the human host. Free Radic Biol Med. 2020 Nov 20;160:745-754. doi: 10.1016/j.freeradbiomed.2020.09.006. Epub 2020 Sep 11. [PubMed:32927015 ]