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Showing metabocard for 1-Methoxy-1H-indole-3-carboxaldehyde (HMDB0040972)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:36:15 UTC
Update Date2023-02-21 17:28:31 UTC
HMDB IDHMDB0040972
Secondary Accession Numbers
  • HMDB40972
Metabolite Identification
Common Name1-Methoxy-1H-indole-3-carboxaldehyde
Description1-Methoxy-1H-indole-3-carboxaldehyde, also known as 1-methoxy-3-formylindole, belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. 1-Methoxy-1H-indole-3-carboxaldehyde has been detected, but not quantified in, broccolis (Brassica oleracea var. italica). This could make 1-methoxy-1H-indole-3-carboxaldehyde a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Methoxy-1H-indole-3-carboxaldehyde.
Structure
Data?1677000511
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040972 (1-Methoxy-1H-indole-3-carboxaldehyde)


  Mrv0541 05061312172D          

 13 14  0  0  0  0            999 V2000
    0.0768    3.1465    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
    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
    0.8838    0.0709    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    1.1104    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
    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
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 13  1  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
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3D MOL for HMDB0040972 (1-Methoxy-1H-indole-3-carboxaldehyde)

HMDB0040972
     RDKit          3D
1-Methoxy-1H-indole-3-carboxaldehyde
 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.2797   -0.1158   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704   -0.1153    0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611    0.2837    0.5220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    1.5509    0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583    1.5504    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276    2.7140    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571    3.8464    0.7169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    0.2467    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -0.2979   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319   -1.6671   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022   -2.4558   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -1.8528   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -0.4960    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    0.9243   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -0.6734   -1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391   -0.6639   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144    2.4158    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847    2.6323    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905    0.2843   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -2.1344   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694   -3.5202   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977   -2.4561    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
Download

3D SDF for HMDB0040972 (1-Methoxy-1H-indole-3-carboxaldehyde)


  Mrv0541 05061312172D          

 13 14  0  0  0  0            999 V2000
    0.0768    3.1465    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
    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
    0.8838    0.0709    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    1.1104    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
    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
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 13  1  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040972

> <DATABASE_NAME>
hmdb

> <SMILES>
CON1C=C(C=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3

> <INCHI_KEY>
NFGIENSPALNOON-UHFFFAOYSA-N

> <FORMULA>
C10H9NO2

> <MOLECULAR_WEIGHT>
175.184

> <EXACT_MASS>
175.063328537

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.930303548355187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methoxy-1H-indole-3-carbaldehyde

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.490165831666667

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6184907198435425

> <JCHEM_POLAR_SURFACE_AREA>
31.23

> <JCHEM_REFRACTIVITY>
51.3861

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methoxyindole-3-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040972 (1-Methoxy-1H-indole-3-carboxaldehyde)

HMDB0040972
     RDKit          3D
1-Methoxy-1H-indole-3-carboxaldehyde
 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.2797   -0.1158   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704   -0.1153    0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611    0.2837    0.5220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    1.5509    0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583    1.5504    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276    2.7140    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571    3.8464    0.7169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    0.2467    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -0.2979   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319   -1.6671   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022   -2.4558   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -1.8528   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -0.4960    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    0.9243   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -0.6734   -1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391   -0.6639   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144    2.4158    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847    2.6323    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905    0.2843   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -2.1344   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694   -3.5202   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977   -2.4561    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0040972 (1-Methoxy-1H-indole-3-carboxaldehyde)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.143   5.873   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       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   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       1.650   5.553   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3   10                                                       
CONECT    6    8   11                                                       
CONECT    7    8   12                                                       
CONECT    8    6    7    9                                                  
CONECT    9    4    8   10                                                  
CONECT   10    5    9   11                                                  
CONECT   11    6   10   13                                                  
CONECT   12    7                                                            
CONECT   13    1   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0040972 (1-Methoxy-1H-indole-3-carboxaldehyde)

COMPND    HMDB0040972
HETATM    1  C1  UNL     1      -3.280  -0.116  -0.486  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.470  -0.115   0.677  1.00  0.00           O  
HETATM    3  N1  UNL     1      -1.161   0.284   0.522  1.00  0.00           N  
HETATM    4  C2  UNL     1      -0.701   1.551   0.646  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.658   1.550   0.419  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.528   2.714   0.459  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.057   3.846   0.717  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.050   0.247   0.148  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.277  -0.298  -0.143  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.332  -1.667  -0.369  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.202  -2.456  -0.306  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.001  -1.853  -0.010  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.107  -0.496   0.223  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.511   0.924  -0.834  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.748  -0.673  -1.304  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.239  -0.664  -0.266  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.314   2.416   0.885  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.585   2.632   0.270  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.190   0.284  -0.203  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.280  -2.134  -0.602  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.269  -3.520  -0.486  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.898  -2.456   0.044  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4   13
CONECT    4    5    5   17
CONECT    5    6    8
CONECT    6    7    7   18
CONECT    8    9    9   13
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   12   21
CONECT   12   13   13   22
END
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SMILES for HMDB0040972 (1-Methoxy-1H-indole-3-carboxaldehyde)

CON1C=C(C=O)C2=CC=CC=C12
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INCHI for HMDB0040972 (1-Methoxy-1H-indole-3-carboxaldehyde)

InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Methoxy-1H-indole-3-carboxaldehyde, 9ciHMDB
1-Methoxy-3-formylindoleHMDB
Chemical FormulaC10H9NO2
Average Molecular Weight175.184
Monoisotopic Molecular Weight175.063328537
IUPAC Name1-methoxy-1H-indole-3-carbaldehyde
Traditional Name1-methoxyindole-3-carbaldehyde
CAS Registry Number67282-55-7
SMILES
CON1C=C(C=O)C2=CC=CC=C12
InChI Identifier
InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3
InChI KeyNFGIENSPALNOON-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct ParentIndoles
Alternative Parents
Substituents
  • Indole
  • Aryl-aldehyde
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Vinylogous amide
  • Azacycle
  • Aldehyde
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • 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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point50 - 51 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.93 g/LALOGPS
logP1.64ALOGPS
logP1.49ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area31.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.39 m³·mol⁻¹ChemAxon
Polarizability17.93 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.34931661259
DarkChem[M-H]-135.46131661259
DeepCCS[M-2H]-168.26530932474
DeepCCS[M+Na]+143.80330932474
AllCCS[M+H]+136.332859911
AllCCS[M+H-H2O]+131.832859911
AllCCS[M+NH4]+140.532859911
AllCCS[M+Na]+141.732859911
AllCCS[M-H]-135.932859911
AllCCS[M+Na-2H]-136.332859911
AllCCS[M+HCOO]-136.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Methoxy-1H-indole-3-carboxaldehydeCON1C=C(C=O)C2=CC=CC=C122724.1Standard polar33892256
1-Methoxy-1H-indole-3-carboxaldehydeCON1C=C(C=O)C2=CC=CC=C121605.6Standard non polar33892256
1-Methoxy-1H-indole-3-carboxaldehydeCON1C=C(C=O)C2=CC=CC=C121791.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methoxy-1H-indole-3-carboxaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-014j-0900000000-a4109389a7e7538cab492017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methoxy-1H-indole-3-carboxaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methoxy-1H-indole-3-carboxaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-carboxaldehyde LC-ESI-QTOF , negative-QTOFsplash10-0a4i-0900000000-47067e7f0ea5a079a2cb2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-carboxaldehyde LC-ESI-QTOF , positive-QTOFsplash10-004i-0900000000-9ba1a14e0bf669985c322017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-carboxaldehyde LC-ESI-QTOF , positive-QTOFsplash10-0159-0900000000-d0356d0c35638bfff4232017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-carboxaldehyde LC-ESI-QTOF , positive-QTOFsplash10-0uy3-4900000000-8fc57bab085f33de16c32017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-carboxaldehyde LC-ESI-QTOF , positive-QTOFsplash10-000i-9400000000-e6d639428c5314b4e1c22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-carboxaldehyde LC-ESI-QTOF , positive-QTOFsplash10-0159-1900000000-2e4effabfe68aa8637b52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-carboxaldehyde 40V, Positive-QTOFsplash10-0uy3-4900000000-8fc57bab085f33de16c32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-carboxaldehyde 55V, Positive-QTOFsplash10-000i-9400000000-e6d639428c5314b4e1c22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-carboxaldehyde 25V, Positive-QTOFsplash10-0159-0900000000-d0356d0c35638bfff4232021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-carboxaldehyde 15V, Positive-QTOFsplash10-004i-0900000000-9ba1a14e0bf669985c322021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-carboxaldehyde 40V, Positive-QTOFsplash10-0uy3-4900000000-b8c4fdb710b21c0f3e412021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-carboxaldehyde 25V, Positive-QTOFsplash10-0159-0900000000-a4a6e74e9314e56787da2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-carboxaldehyde 10V, Positive-QTOFsplash10-004i-0900000000-1c3d365000054952b84a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-carboxaldehyde 20V, Positive-QTOFsplash10-004i-0900000000-566253b12f70154f6c822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-carboxaldehyde 40V, Positive-QTOFsplash10-0006-1900000000-11f5785073e50e645e402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-carboxaldehyde 10V, Negative-QTOFsplash10-00di-0900000000-39f2e8a8ebd5211166902016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-carboxaldehyde 20V, Negative-QTOFsplash10-0006-0900000000-1dc5bb91d7b354eccb5f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-carboxaldehyde 40V, Negative-QTOFsplash10-002f-8900000000-e782265dcd0e3b1ab9142016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-carboxaldehyde 10V, Negative-QTOFsplash10-00di-0900000000-6f97eb321ef6c22446702021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-carboxaldehyde 20V, Negative-QTOFsplash10-0006-0900000000-f01f7116a318b82697ed2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-carboxaldehyde 40V, Negative-QTOFsplash10-00kf-0900000000-8402558ba492357a03d02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-carboxaldehyde 10V, Positive-QTOFsplash10-004i-0900000000-d07827f54b9762c6f46c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-carboxaldehyde 20V, Positive-QTOFsplash10-004i-0900000000-ae62973330f1455246ea2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1H-indole-3-carboxaldehyde 40V, Positive-QTOFsplash10-0ufu-2900000000-1cde5dfca277f96ccb972021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB004336
KNApSAcK IDC00007577
Chemspider ID353308
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound398554
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .