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Showing metabocard for 9H-Carbazole-3-carboxaldehyde (HMDB0029743)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:21 UTC
Update Date2023-02-21 17:19:12 UTC
HMDB IDHMDB0029743
Secondary Accession Numbers
  • HMDB29743
Metabolite Identification
Common Name9H-Carbazole-3-carboxaldehyde
Description9H-Carbazole-3-carboxaldehyde, also known as 3-formylcarbazole or 2-formylcarbazole (obsol.), belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Based on a literature review very few articles have been published on 9H-Carbazole-3-carboxaldehyde.
Structure
Data?1676999952
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029743 (9H-Carbazole-3-carboxaldehyde)


  Mrv0541 05061304512D          

 15 17  0  0  0  0            999 V2000
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.4672    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  5  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  3  2  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0029743 (9H-Carbazole-3-carboxaldehyde)

HMDB0029743
     RDKit          3D
9H-Carbazole-3-carboxaldehyde
 24 26  0  0  0  0  0  0  0  0999 V2000
    5.1082    0.0508   -0.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    0.6712   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417   -0.0144   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -1.3621   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219   -1.9952   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395   -1.2919   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649   -1.6426   -0.3020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -0.5806   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329   -0.4416    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970    0.7849    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045    1.9025    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    1.7398    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505    0.5289    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350    0.0587   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    0.6827    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311    1.7407    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -1.9151   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782   -3.0581   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -2.6253   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712   -1.2974   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906    0.8925    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    2.8304    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053    2.5993    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513    1.7421    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  3  1  0
 14  6  1  0
 13  8  1  0
  2 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 15 24  1  0
M  END
Download

3D SDF for HMDB0029743 (9H-Carbazole-3-carboxaldehyde)


  Mrv0541 05061304512D          

 15 17  0  0  0  0            999 V2000
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.4672    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  5  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  3  2  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029743

> <DATABASE_NAME>
hmdb

> <SMILES>
O=CC1=CC2=C(NC3=CC=CC=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9NO/c15-8-9-5-6-13-11(7-9)10-3-1-2-4-12(10)14-13/h1-8,14H

> <INCHI_KEY>
WRBOHOGDAJPJOQ-UHFFFAOYSA-N

> <FORMULA>
C13H9NO

> <MOLECULAR_WEIGHT>
195.2167

> <EXACT_MASS>
195.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.111468291300955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9H-carbazole-3-carbaldehyde

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.803388034

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.54657974769049

> <JCHEM_PKA_STRONGEST_BASIC>
-7.118069032449631

> <JCHEM_POLAR_SURFACE_AREA>
32.86

> <JCHEM_REFRACTIVITY>
60.0562

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9H-carbazole-3-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029743 (9H-Carbazole-3-carboxaldehyde)

HMDB0029743
     RDKit          3D
9H-Carbazole-3-carboxaldehyde
 24 26  0  0  0  0  0  0  0  0999 V2000
    5.1082    0.0508   -0.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    0.6712   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417   -0.0144   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -1.3621   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219   -1.9952   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395   -1.2919   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649   -1.6426   -0.3020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -0.5806   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329   -0.4416    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970    0.7849    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045    1.9025    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    1.7398    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505    0.5289    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350    0.0587   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    0.6827    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311    1.7407    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -1.9151   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782   -3.0581   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -2.6253   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712   -1.2974   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906    0.8925    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    2.8304    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053    2.5993    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513    1.7421    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  3  1  0
 14  6  1  0
 13  8  1  0
  2 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 15 24  1  0
M  END
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PDB for HMDB0029743 (9H-Carbazole-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       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.411   2.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.727   3.059   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -2.234   2.739   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   10                                                       
CONECT    4    2   12                                                       
CONECT    5    6    9                                                       
CONECT    6    5   13                                                       
CONECT    7    9   11                                                       
CONECT    8    9   15                                                       
CONECT    9    5    7    8                                                  
CONECT   10    3   11   12                                                  
CONECT   11    7   10   13                                                  
CONECT   12    4   10   14                                                  
CONECT   13    6   11   14                                                  
CONECT   14   12   13                                                       
CONECT   15    8                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END
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3D PDB for HMDB0029743 (9H-Carbazole-3-carboxaldehyde)

COMPND    HMDB0029743
HETATM    1  O1  UNL     1       5.108   0.051  -0.194  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.022   0.671  -0.022  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.742  -0.014  -0.113  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.742  -1.362  -0.392  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.522  -1.995  -0.474  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.339  -1.292  -0.281  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.965  -1.643  -0.302  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.759  -0.581  -0.050  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.133  -0.442   0.034  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.697   0.785   0.310  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.904   1.902   0.510  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.539   1.740   0.422  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.950   0.529   0.148  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.335   0.059  -0.001  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.564   0.683   0.079  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.031   1.741   0.200  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.683  -1.915  -0.544  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.478  -3.058  -0.693  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.292  -2.625  -0.493  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.771  -1.297  -0.118  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.791   0.893   0.376  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.411   2.830   0.723  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.905   2.599   0.575  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.551   1.742   0.299  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4    4   15
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   14
CONECT    7    8   19
CONECT    8    9    9   13
CONECT    9   10   20
CONECT   10   11   11   21
CONECT   11   12   22
CONECT   12   13   13   23
CONECT   13   14
CONECT   14   15   15
CONECT   15   24
END
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SMILES for HMDB0029743 (9H-Carbazole-3-carboxaldehyde)

O=CC1=CC2=C(NC3=CC=CC=C23)C=C1
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INCHI for HMDB0029743 (9H-Carbazole-3-carboxaldehyde)

InChI=1S/C13H9NO/c15-8-9-5-6-13-11(7-9)10-3-1-2-4-12(10)14-13/h1-8,14H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-FormylcarbazoleHMDB
2-Formylcarbazole (obsol.)HMDB
Formaldehyde, mixt. with 2-methoxyphenolHMDB
Formaldehyde, mixt. with 2-methoxyphenol (9ci)HMDB
Formaldehyde, mixt. with guaiacolHMDB
Formalin guaiacolHMDB
Guaiacol mixt. with formaldehydeHMDB
Chemical FormulaC13H9NO
Average Molecular Weight195.2167
Monoisotopic Molecular Weight195.068413915
IUPAC Name9H-carbazole-3-carbaldehyde
Traditional Name9H-carbazole-3-carbaldehyde
CAS Registry Number51761-07-0
SMILES
O=CC1=CC2=C(NC3=CC=CC=C23)C=C1
InChI Identifier
InChI=1S/C13H9NO/c15-8-9-5-6-13-11(7-9)10-3-1-2-4-12(10)14-13/h1-8,14H
InChI KeyWRBOHOGDAJPJOQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassCarbazoles
Direct ParentCarbazoles
Alternative Parents
Substituents
  • Carbazole
  • Indole
  • Aryl-aldehyde
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Azacycle
  • Aldehyde
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point158 - 159 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility9.68 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.018 g/LALOGPS
logP3.08ALOGPS
logP2.8ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)14.55ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.86 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity60.06 m³·mol⁻¹ChemAxon
Polarizability21.11 ųChemAxon
Number of Rings3ChemAxon
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]+143.71331661259
DarkChem[M-H]-143.15831661259
DeepCCS[M-2H]-179.07430932474
DeepCCS[M+Na]+154.30430932474
AllCCS[M+H]+142.232859911
AllCCS[M+H-H2O]+137.832859911
AllCCS[M+NH4]+146.232859911
AllCCS[M+Na]+147.432859911
AllCCS[M-H]-144.632859911
AllCCS[M+Na-2H]-144.132859911
AllCCS[M+HCOO]-143.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.0 minutes32390414
Predicted by Siyang on May 30, 202216.0728 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.26 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid34.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2202.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid592.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid193.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid385.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid387.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid688.1 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 Acid705.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)118.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1275.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid535.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1480.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid489.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid470.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate501.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA436.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water78.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
9H-Carbazole-3-carboxaldehydeO=CC1=CC2=C(NC3=CC=CC=C23)C=C13259.4Standard polar33892256
9H-Carbazole-3-carboxaldehydeO=CC1=CC2=C(NC3=CC=CC=C23)C=C12311.7Standard non polar33892256
9H-Carbazole-3-carboxaldehydeO=CC1=CC2=C(NC3=CC=CC=C23)C=C12348.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
9H-Carbazole-3-carboxaldehyde,1TMS,isomer #1C[Si](C)(C)N1C2=CC=CC=C2C2=CC(C=O)=CC=C212345.5Semi standard non polar33892256
9H-Carbazole-3-carboxaldehyde,1TMS,isomer #1C[Si](C)(C)N1C2=CC=CC=C2C2=CC(C=O)=CC=C212245.0Standard non polar33892256
9H-Carbazole-3-carboxaldehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2C2=CC(C=O)=CC=C212539.6Semi standard non polar33892256
9H-Carbazole-3-carboxaldehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2C2=CC(C=O)=CC=C212444.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 9H-Carbazole-3-carboxaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-00mk-0900000000-8ea591b9b575eaf7e8762017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9H-Carbazole-3-carboxaldehyde 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 - 9H-Carbazole-3-carboxaldehyde 10V, Positive-QTOFsplash10-0002-0900000000-75269a959788057c5af22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9H-Carbazole-3-carboxaldehyde 20V, Positive-QTOFsplash10-0002-0900000000-ab5c85e39fbc9eee485b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9H-Carbazole-3-carboxaldehyde 40V, Positive-QTOFsplash10-0gb9-0900000000-69dad304b6e2c6cfa23c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9H-Carbazole-3-carboxaldehyde 10V, Negative-QTOFsplash10-0006-0900000000-3e60bf31da5da9e1505e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9H-Carbazole-3-carboxaldehyde 20V, Negative-QTOFsplash10-0006-0900000000-780394e7262617676f052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9H-Carbazole-3-carboxaldehyde 40V, Negative-QTOFsplash10-0006-0900000000-1a9bcff439bf002c43722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9H-Carbazole-3-carboxaldehyde 10V, Negative-QTOFsplash10-0006-0900000000-fe1bdc84baadae0a8c3d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9H-Carbazole-3-carboxaldehyde 20V, Negative-QTOFsplash10-014i-0900000000-de30817c2d52bd6bbcb72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9H-Carbazole-3-carboxaldehyde 40V, Negative-QTOFsplash10-014l-0900000000-320a825a2426a8c86c8b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9H-Carbazole-3-carboxaldehyde 10V, Positive-QTOFsplash10-0002-0900000000-da263e4d32fbad5210652021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9H-Carbazole-3-carboxaldehyde 20V, Positive-QTOFsplash10-0002-0900000000-ecb17f101e449425e9d32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9H-Carbazole-3-carboxaldehyde 40V, Positive-QTOFsplash10-00ke-0900000000-c85830fa4056078459862021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB000944
KNApSAcK IDC00024676
Chemspider ID440122
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound504067
PDB IDNot Available
ChEBI ID749489
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1811071
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.. .