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Showing metabocard for 3-Indoleglyoxylic acid (HMDB0242143)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-08-27 04:37:49 UTC
Update Date2021-08-27 04:37:49 UTC
HMDB IDHMDB0242143
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Indoleglyoxylic acid
Description3-Indoleglyoxylic acid belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. Based on a literature review very few articles have been published on 3-Indoleglyoxylic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0242143 (3-Indoleglyoxylic acid)


  Mrv1652308272106472D          

 14 15  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    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
    2.6378    2.3479    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
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    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
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   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
   -0.1781   -0.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 10  2  0  0  0  0
M  END
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3D MOL for HMDB0242143 (3-Indoleglyoxylic acid)

HMDB0242143
     RDKit          3D
3-Indoleglyoxylic acid
 21 22  0  0  0  0  0  0  0  0999 V2000
    2.1649    1.5291    0.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.4729    0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809    0.4037    1.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097   -0.6166   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985   -1.6084   -0.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496   -0.6533   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668   -1.1006   -1.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -0.9372   -1.9644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952   -0.4003   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -0.0711   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541    0.4465    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    0.6209    1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060    0.2846    1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221   -0.2291    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    0.2248    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -1.5041   -2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571   -1.1655   -2.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862   -0.2198   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639    0.7066    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299    1.0284    2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1860    0.4018    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  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  6  1  0
 14  9  1  0
  3 15  1  0
  7 16  1  0
  8 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
M  END
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3D SDF for HMDB0242143 (3-Indoleglyoxylic acid)


  Mrv1652308272106472D          

 14 15  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    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
    2.6378    2.3479    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
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    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
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   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
   -0.1781   -0.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242143

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(=O)C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H7NO3/c12-9(10(13)14)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,(H,13,14)

> <INCHI_KEY>
DWLVFWDCSFTDOD-UHFFFAOYSA-N

> <FORMULA>
C10H7NO3

> <MOLECULAR_WEIGHT>
189.17

> <EXACT_MASS>
189.042593089

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
18.12606983063034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1H-indol-3-yl)-2-oxoacetic acid

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.5892494726666668

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.472763698597959

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.150638260830191

> <JCHEM_PKA_STRONGEST_BASIC>
-9.662129527438758

> <JCHEM_POLAR_SURFACE_AREA>
70.16

> <JCHEM_REFRACTIVITY>
49.34220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-indol-3-yl(oxo)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0242143 (3-Indoleglyoxylic acid)

HMDB0242143
     RDKit          3D
3-Indoleglyoxylic acid
 21 22  0  0  0  0  0  0  0  0999 V2000
    2.1649    1.5291    0.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.4729    0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809    0.4037    1.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097   -0.6166   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985   -1.6084   -0.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496   -0.6533   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668   -1.1006   -1.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -0.9372   -1.9644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952   -0.4003   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -0.0711   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541    0.4465    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    0.6209    1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060    0.2846    1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221   -0.2291    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    0.2248    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -1.5041   -2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571   -1.1655   -2.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862   -0.2198   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639    0.7066    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299    1.0284    2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1860    0.4018    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  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  6  1  0
 14  9  1  0
  3 15  1  0
  7 16  1  0
  8 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
M  END
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PDB for HMDB0242143 (3-Indoleglyoxylic acid)

HEADER    PROTEIN                                 27-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-21         0                                  
HETATM    1  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   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       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       2.680  -1.012   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.333  -1.652   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.887   0.957   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    8                                                       
CONECT    5    7   11                                                       
CONECT    6    3    7    8                                                  
CONECT    7    5    6    9                                                  
CONECT    8    4    6   11                                                  
CONECT    9    7   10   12                                                  
CONECT   10    9   13   14                                                  
CONECT   11    5    8                                                       
CONECT   12    9                                                            
CONECT   13   10                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0242143 (3-Indoleglyoxylic acid)

COMPND    HMDB0242143
HETATM    1  O1  UNL     1       2.165   1.529   0.888  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.771   0.473   0.671  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.081   0.404   1.198  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.210  -0.617  -0.059  1.00  0.00           C  
HETATM    5  O3  UNL     1       2.999  -1.608  -0.296  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.850  -0.653  -0.532  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.467  -1.101  -1.819  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.846  -0.937  -1.964  1.00  0.00           N  
HETATM    9  C5  UNL     1      -1.395  -0.400  -0.844  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.697  -0.071  -0.524  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.954   0.446   0.726  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.902   0.621   1.624  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.606   0.285   1.280  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.322  -0.229   0.045  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.863   0.225   0.593  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.169  -1.504  -2.535  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.457  -1.166  -2.800  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.486  -0.220  -1.242  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.964   0.707   0.985  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.130   1.028   2.600  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.186   0.402   2.004  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5    5    6
CONECT    6    7    7   14
CONECT    7    8   16
CONECT    8    9   17
CONECT    9   10   10   14
CONECT   10   11   18
CONECT   11   12   12   19
CONECT   12   13   20
CONECT   13   14   14   21
END
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SMILES for HMDB0242143 (3-Indoleglyoxylic acid)

OC(=O)C(=O)C1=CNC2=CC=CC=C12
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INCHI for HMDB0242143 (3-Indoleglyoxylic acid)

InChI=1S/C10H7NO3/c12-9(10(13)14)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,(H,13,14)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-IndoleglyoxylateGenerator
Indole-3-glyoxylic acidHMDB
Chemical FormulaC10H7NO3
Average Molecular Weight189.17
Monoisotopic Molecular Weight189.042593089
IUPAC Name2-(1H-indol-3-yl)-2-oxoacetic acid
Traditional Name1H-indol-3-yl(oxo)acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C(=O)C1=CNC2=CC=CC=C12
InChI Identifier
InChI=1S/C10H7NO3/c12-9(10(13)14)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,(H,13,14)
InChI KeyDWLVFWDCSFTDOD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndolyl carboxylic acids and derivatives
Direct ParentIndole-3-acetic acid derivatives
Alternative Parents
Substituents
  • Indole-3-acetic acid derivative
  • Indole
  • Aryl ketone
  • Alpha-keto acid
  • Keto acid
  • Benzenoid
  • Substituted pyrrole
  • Alpha-hydroxy ketone
  • Heteroaromatic compound
  • Vinylogous amide
  • Pyrrole
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP1.69ALOGPS
logP1.59ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.15ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area70.16 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.34 m³·mol⁻¹ChemAxon
Polarizability18.13 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
DeepCCS[M-2H]-169.85130932474
DeepCCS[M+Na]+145.00730932474
AllCCS[M+H]+141.432859911
AllCCS[M+H-H2O]+137.432859911
AllCCS[M+NH4]+145.232859911
AllCCS[M+Na]+146.332859911
AllCCS[M-H]-138.732859911
AllCCS[M+Na-2H]-138.932859911
AllCCS[M+HCOO]-139.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Indoleglyoxylic acidOC(=O)C(=O)C1=CNC2=CC=CC=C122895.3Standard polar33892256
3-Indoleglyoxylic acidOC(=O)C(=O)C1=CNC2=CC=CC=C121663.2Standard non polar33892256
3-Indoleglyoxylic acidOC(=O)C(=O)C1=CNC2=CC=CC=C122217.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Indoleglyoxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)C1=CN([Si](C)(C)C)C2=CC=CC=C122131.4Semi standard non polar33892256
3-Indoleglyoxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)C1=CN([Si](C)(C)C)C2=CC=CC=C122054.4Standard non polar33892256
3-Indoleglyoxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)C1=CN([Si](C)(C)C)C2=CC=CC=C122269.3Standard polar33892256
3-Indoleglyoxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C122537.0Semi standard non polar33892256
3-Indoleglyoxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C122443.8Standard non polar33892256
3-Indoleglyoxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C122514.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Indoleglyoxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-1900000000-39749ed7c4b38ffa2ba42021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Indoleglyoxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Indoleglyoxylic acid 10V, Positive-QTOFsplash10-0006-0900000000-df494ef2d2b1103582e92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Indoleglyoxylic acid 20V, Positive-QTOFsplash10-0006-0900000000-6722197de9d8863a614a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Indoleglyoxylic acid 40V, Positive-QTOFsplash10-00kf-1900000000-433dad3002a3b817a7832021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Indoleglyoxylic acid 10V, Negative-QTOFsplash10-0006-0900000000-c9945ac50940d8d5f5692021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Indoleglyoxylic acid 20V, Negative-QTOFsplash10-0006-0900000000-2d9b231d05d7fb73ab612021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Indoleglyoxylic acid 40V, Negative-QTOFsplash10-014i-0900000000-89c3f30c8225ba6d5d622021-10-12Wishart 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 ID66497
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73863
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. Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]