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Showing metabocard for Indole-5-carboxylic acid (HMDB0253469)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:55:07 UTC
Update Date2021-09-26 23:06:43 UTC
HMDB IDHMDB0253469
Secondary Accession NumbersNone
Metabolite Identification
Common NameIndole-5-carboxylic acid
DescriptionIndole-5-carboxylic acid belongs to the class of organic compounds known as indolecarboxylic acids. Indolecarboxylic acids are compounds containing a carboxylic acid group linked to an indole. Indole-5-carboxylic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Indole-5-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Indole-5-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Indole-5-carboxylic acid 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253469 (Indole-5-carboxylic acid)


  Mrv1652309112113552D          

 12 13  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
   -0.1435    2.1904    0.0000 C   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 N   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 C   0  0  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  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
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  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
M  END
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3D MOL for HMDB0253469 (Indole-5-carboxylic acid)

HMDB0253469
     RDKit          3D
Indole-5-carboxylic acid
 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.6811   -0.7955    0.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994    0.1044    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986    1.3192   -0.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701   -0.1364    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   -1.3300    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -1.5817    0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -0.6019    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747   -0.6049    0.4577 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    0.5761   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    1.3566   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    0.5952   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    0.8458   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019    1.2690   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148   -2.1066    1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908   -2.5054    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -1.3995    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0187    0.8555   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    2.3477   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    1.7923   -0.5535 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
  5  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  4  1  0
 11  7  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 12 19  1  0
M  END
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3D SDF for HMDB0253469 (Indole-5-carboxylic acid)


  Mrv1652309112113552D          

 12 13  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
   -0.1435    2.1904    0.0000 C   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 N   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 C   0  0  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  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
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  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
M  END
> <DATABASE_ID>
HMDB0253469

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC2=C(NC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,(H,11,12)

> <INCHI_KEY>
IENZCGNHSIMFJE-UHFFFAOYSA-N

> <FORMULA>
C9H7NO2

> <MOLECULAR_WEIGHT>
161.16

> <EXACT_MASS>
161.047678469

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.067714606401516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-indole-5-carboxylic acid

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.729590717

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.631140983943315

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6314352213711296

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
44.40070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-indole-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253469 (Indole-5-carboxylic acid)

HMDB0253469
     RDKit          3D
Indole-5-carboxylic acid
 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.6811   -0.7955    0.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994    0.1044    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986    1.3192   -0.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701   -0.1364    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   -1.3300    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -1.5817    0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -0.6019    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747   -0.6049    0.4577 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    0.5761   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    1.3566   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    0.5952   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    0.8458   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019    1.2690   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148   -2.1066    1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908   -2.5054    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -1.3995    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0187    0.8555   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    2.3477   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    1.7923   -0.5535 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
  5  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  4  1  0
 11  7  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 12 19  1  0
M  END
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PDB for HMDB0253469 (Indole-5-carboxylic acid)

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      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.198   5.923   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.531   3.613   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    3                                                       
CONECT    8    4    9                                                       
CONECT    9    8    1   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0253469 (Indole-5-carboxylic acid)

COMPND    HMDB0253469
HETATM    1  O1  UNL     1      -3.681  -0.795   0.516  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.899   0.104   0.144  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.399   1.319  -0.365  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.470  -0.136   0.249  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.010  -1.330   0.748  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.340  -1.582   0.858  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.231  -0.602   0.452  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.575  -0.605   0.458  1.00  0.00           N  
HETATM    9  C6  UNL     1       2.970   0.576  -0.034  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.889   1.357  -0.363  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.782   0.595  -0.049  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.597   0.846  -0.158  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.902   1.269  -1.230  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.715  -2.107   1.070  1.00  0.00           H  
HETATM   15  H3  UNL     1       0.691  -2.505   1.244  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.207  -1.399   0.791  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.019   0.855  -0.147  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.846   2.348  -0.776  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.875   1.792  -0.554  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   13
CONECT    4    5    5   12
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8   11
CONECT    8    9   16
CONECT    9   10   10   17
CONECT   10   11   18
CONECT   11   12   12
CONECT   12   19
END
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SMILES for HMDB0253469 (Indole-5-carboxylic acid)

OC(=O)C1=CC2=C(NC=C2)C=C1
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INCHI for HMDB0253469 (Indole-5-carboxylic acid)

InChI=1S/C9H7NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,(H,11,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Indole-5-carboxylateGenerator
5-Indolecarboxylic acidHMDB
Chemical FormulaC9H7NO2
Average Molecular Weight161.16
Monoisotopic Molecular Weight161.047678469
IUPAC Name1H-indole-5-carboxylic acid
Traditional Name1H-indole-5-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC2=C(NC=C2)C=C1
InChI Identifier
InChI=1S/C9H7NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,(H,11,12)
InChI KeyIENZCGNHSIMFJE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indolecarboxylic acids. Indolecarboxylic acids are compounds containing a carboxylic acid group linked to an indole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndolecarboxylic acids and derivatives
Direct ParentIndolecarboxylic acids
Alternative Parents
Substituents
  • Indolecarboxylic acid
  • Indole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Carboxylic acid derivative
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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
logP1.81ALOGPS
logP1.73ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.63ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area53.09 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.4 m³·mol⁻¹ChemAxon
Polarizability16.07 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+132.62930932474
DeepCCS[M-H]-129.92230932474
DeepCCS[M-2H]-165.94330932474
DeepCCS[M+Na]+140.96430932474
AllCCS[M+H]+133.432859911
AllCCS[M+H-H2O]+128.832859911
AllCCS[M+NH4]+137.732859911
AllCCS[M+Na]+138.932859911
AllCCS[M-H]-130.932859911
AllCCS[M+Na-2H]-131.532859911
AllCCS[M+HCOO]-132.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.7794 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.39 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1404.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid376.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid119.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid231.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid282.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid360.0 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 Acid359.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)163.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid804.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid342.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1069.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid357.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid300.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate439.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA163.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water112.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Indole-5-carboxylic acidOC(=O)C1=CC2=C(NC=C2)C=C13414.1Standard polar33892256
Indole-5-carboxylic acidOC(=O)C1=CC2=C(NC=C2)C=C11817.1Standard non polar33892256
Indole-5-carboxylic acidOC(=O)C1=CC2=C(NC=C2)C=C11868.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Indole-5-carboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C2C(=C1)C=CN2[Si](C)(C)C2057.2Semi standard non polar33892256
Indole-5-carboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C2C(=C1)C=CN2[Si](C)(C)C2032.7Standard non polar33892256
Indole-5-carboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C2C(=C1)C=CN2[Si](C)(C)C2057.4Standard polar33892256
Indole-5-carboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C2C(=C1)C=CN2[Si](C)(C)C(C)(C)C2526.2Semi standard non polar33892256
Indole-5-carboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C2C(=C1)C=CN2[Si](C)(C)C(C)(C)C2441.0Standard non polar33892256
Indole-5-carboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C2C(=C1)C=CN2[Si](C)(C)C(C)(C)C2291.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Indole-5-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ox-3900000000-a56e91128a28cfd2dcb12021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indole-5-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indole-5-carboxylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indole-5-carboxylic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indole-5-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indole-5-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indole-5-carboxylic acid 10V, Positive-QTOFsplash10-01ox-0900000000-1417827df1bf43fff21d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indole-5-carboxylic acid 20V, Positive-QTOFsplash10-0006-0900000000-dab88f9a7272b8252d0c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indole-5-carboxylic acid 40V, Positive-QTOFsplash10-00kf-4900000000-dc7b9b6a5bb0bc7a1f102021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indole-5-carboxylic acid 10V, Negative-QTOFsplash10-03xr-0900000000-e2f92e50fa2323cc21d52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indole-5-carboxylic acid 20V, Negative-QTOFsplash10-014i-0900000000-b158d4204915c2e07d372021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indole-5-carboxylic acid 40V, Negative-QTOFsplash10-014i-0900000000-419c0d29f8c3c799706a2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal 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 ID66885
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74280
PDB IDNot Available
ChEBI ID131778
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. 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 ]