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Showing metabocard for 1-Methylindole (HMDB0243941)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:09:06 UTC
Update Date2021-09-26 22:51:20 UTC
HMDB IDHMDB0243941
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Methylindole
Description1-METHYLINDOLE belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position. Based on a literature review a significant number of articles have been published on 1-METHYLINDOLE. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-methylindole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Methylindole 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 HMDB0243941 (1-Methylindole)


  Mrv1652304272019032D          

 10 11  0  0  0  0            999 V2000
   -2.2451   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0243941 (1-Methylindole)

HMDB0243941
     RDKit          3D
1-Methylindole
 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4128   -1.1111    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409   -0.0478   -0.0620 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556    1.2048   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825    1.8792   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319    1.0017   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021    1.1369   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964    0.0717    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -1.1199    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967   -1.2562    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -0.1912    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154   -1.8621   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205   -0.7012    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858   -1.6135    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257    1.6410   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2838    2.9024   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907    2.0652   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906    0.1586    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597   -1.9806    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1847   -2.1780    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
Download

3D SDF for HMDB0243941 (1-Methylindole)


  Mrv1652304272019032D          

 10 11  0  0  0  0            999 V2000
   -2.2451   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243941

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3

> <INCHI_KEY>
BLRHMMGNCXNXJL-UHFFFAOYSA-N

> <FORMULA>
C9H9N

> <MOLECULAR_WEIGHT>
131.178

> <EXACT_MASS>
131.073499294

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.904873509829779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-1H-indole

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.2956838746666666

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
4.93

> <JCHEM_REFRACTIVITY>
42.041199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methylindole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0243941 (1-Methylindole)

HMDB0243941
     RDKit          3D
1-Methylindole
 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4128   -1.1111    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409   -0.0478   -0.0620 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556    1.2048   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825    1.8792   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319    1.0017   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021    1.1369   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964    0.0717    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -1.1199    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967   -1.2562    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -0.1912    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154   -1.8621   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205   -0.7012    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858   -1.6135    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257    1.6410   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2838    2.9024   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907    2.0652   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906    0.1586    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597   -1.9806    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1847   -2.1780    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0243941 (1-Methylindole)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -4.191  -0.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.800   2.478   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.207   1.852   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -3.046   0.320   0.000  0.00  0.00           N+0
CONECT    1   10                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    9                                                       
CONECT    6    7    8                                                       
CONECT    7    6   10                                                       
CONECT    8    4    6    9                                                  
CONECT    9    5    8   10                                                  
CONECT   10    1    7    9                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0243941 (1-Methylindole)

COMPND    HMDB0243941
HETATM    1  C1  UNL     1       2.413  -1.111   0.205  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.441  -0.048  -0.062  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.656   1.205  -0.452  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.482   1.879  -0.591  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.532   1.002  -0.270  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.902   1.137  -0.235  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.696   0.072   0.131  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.072  -1.120   0.456  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.697  -1.256   0.421  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.102  -0.191   0.055  1.00  0.00           C  
HETATM   11  H1  UNL     1       2.415  -1.862  -0.632  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.421  -0.701   0.262  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.086  -1.613   1.139  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.626   1.641  -0.638  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.284   2.902  -0.889  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.391   2.065  -0.488  1.00  0.00           H  
HETATM   17  H7  UNL     1      -3.791   0.159   0.165  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.660  -1.981   0.749  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.185  -2.178   0.672  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   10
CONECT    3    4    4   14
CONECT    4    5   15
CONECT    5    6    6   10
CONECT    6    7   16
CONECT    7    8    8   17
CONECT    8    9   18
CONECT    9   10   10   19
END
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SMILES for HMDB0243941 (1-Methylindole)

CN1C=CC2=CC=CC=C12
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INCHI for HMDB0243941 (1-Methylindole)

InChI=1S/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Methylindole monopicrateMeSH
Chemical FormulaC9H9N
Average Molecular Weight131.178
Monoisotopic Molecular Weight131.073499294
IUPAC Name1-methyl-1H-indole
Traditional Name1-methylindole
CAS Registry NumberNot Available
SMILES
CN1C=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3
InChI KeyBLRHMMGNCXNXJL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassN-alkylindoles
Direct ParentN-alkylindoles
Alternative Parents
Substituents
  • N-alkylindole
  • Indole
  • Benzenoid
  • Substituted pyrrole
  • N-methylpyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP2.71ALOGPS
logP2.3ChemAxon
logS-2.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area4.93 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.04 m³·mol⁻¹ChemAxon
Polarizability14.9 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-158.04230932474
DeepCCS[M+Na]+133.00630932474
AllCCS[M+H]+128.732859911
AllCCS[M+H-H2O]+124.032859911
AllCCS[M+NH4]+133.032859911
AllCCS[M+Na]+134.332859911
AllCCS[M-H]-124.432859911
AllCCS[M+Na-2H]-125.832859911
AllCCS[M+HCOO]-127.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-MethylindoleCN1C=CC2=CC=CC=C121997.7Standard polar33892256
1-MethylindoleCN1C=CC2=CC=CC=C121281.6Standard non polar33892256
1-MethylindoleCN1C=CC2=CC=CC=C121282.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methylindole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f89-1900000000-bed7e626a6b3fddefe492021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methylindole 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 - 1-Methylindole 10V, Positive-QTOFsplash10-001i-0900000000-f53b130d6fbd7a49b7bd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylindole 20V, Positive-QTOFsplash10-001l-7900000000-5a3a2e299f00b9f240522021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylindole 40V, Positive-QTOFsplash10-0fc9-9300000000-86df50501b139a1705ae2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylindole 10V, Negative-QTOFsplash10-001i-0900000000-244a9c7ac26f199509262021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylindole 20V, Negative-QTOFsplash10-001i-0900000000-244a9c7ac26f199509262021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylindole 40V, Negative-QTOFsplash10-0fai-1900000000-99bbc3cb2514d0d5fb492021-10-12Wishart 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 ID11288
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11781
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. 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 ]