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Showing metabocard for Canthin-6-one (HMDB0249593)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 04:06:33 UTC
Update Date2021-09-26 23:00:34 UTC
HMDB IDHMDB0249593
Secondary Accession NumbersNone
Metabolite Identification
Common NameCanthin-6-one
Descriptioncanthin-6-one belongs to the class of organic compounds known as indolonaphthyridine alkaloids. These are a numerous and relatively straightforward subgroup of the b-carbolines, e.g. Canthin-6-one, in which an additional C3 unit is attached between C-1 and the indole nitrogen to form an additional ring. The group includes a few dimeric examples, such as Haplophytine. canthin-6-one 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 small amount of articles have been published on canthin-6-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Canthin-6-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Canthin-6-one 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 HMDB0249593 (Canthin-6-one)


  Mrv1533004251507352D          

 17 20  0  0  0  0            999 V2000
    2.1150   -0.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    2.9353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    3.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    3.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246    2.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371    0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    0.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    1.7793    0.0000 C   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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
  9 17  2  0  0  0  0
M  END
Download

3D MOL for HMDB0249593 (Canthin-6-one)

HMDB0249593
     RDKit          3D
Canthin-6-one
 25 28  0  0  0  0  0  0  0  0999 V2000
    0.2534   -3.2778    0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879   -2.3580    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   -2.5959    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633   -1.5597    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -0.2569    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219    0.8439    0.2261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601    2.0823    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045    2.2995    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036    1.1634    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448    0.8895   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0320    1.7292   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937    1.1799   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4403   -0.1930   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -1.0379   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -0.5024   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175   -1.0703    0.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -0.0692    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   -3.6181    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168   -1.6997    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    2.9635    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263    3.2498    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671    2.7791   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    1.8465   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -0.6567   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -2.1309   -0.1531 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  1  0
  6  7  2  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 16  1  0
 16 17  1  0
 16  2  1  0
 17  5  2  0
 17  9  1  0
 15 10  1  0
  3 18  1  0
  4 19  1  0
  7 20  1  0
  8 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

3D SDF for HMDB0249593 (Canthin-6-one)


  Mrv1533004251507352D          

 17 20  0  0  0  0            999 V2000
    2.1150   -0.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    2.9353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    3.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    3.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246    2.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371    0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    0.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    1.7793    0.0000 C   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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
  9 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249593

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1C=CC2=NC=CC3=C2N1C1=C3C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H8N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-8H

> <INCHI_KEY>
ZERVJPYNQLONEK-UHFFFAOYSA-N

> <FORMULA>
C14H8N2O

> <MOLECULAR_WEIGHT>
220.231

> <EXACT_MASS>
220.063662886

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
22.750098068466343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
1.812869638

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.74739793504546

> <JCHEM_POLAR_SURFACE_AREA>
34.89

> <JCHEM_REFRACTIVITY>
64.4967

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
canthin-6-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0249593 (Canthin-6-one)

HMDB0249593
     RDKit          3D
Canthin-6-one
 25 28  0  0  0  0  0  0  0  0999 V2000
    0.2534   -3.2778    0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879   -2.3580    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   -2.5959    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633   -1.5597    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -0.2569    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219    0.8439    0.2261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601    2.0823    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045    2.2995    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036    1.1634    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448    0.8895   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0320    1.7292   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937    1.1799   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4403   -0.1930   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -1.0379   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -0.5024   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175   -1.0703    0.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -0.0692    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   -3.6181    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168   -1.6997    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    2.9635    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263    3.2498    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671    2.7791   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    1.8465   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -0.6567   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -2.1309   -0.1531 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  1  0
  6  7  2  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 16  1  0
 16 17  1  0
 16  2  1  0
 17  5  2  0
 17  9  1  0
 15 10  1  0
  3 18  1  0
  4 19  1  0
  7 20  1  0
  8 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

PDB for HMDB0249593 (Canthin-6-one)

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  O   UNK     0       3.948  -0.752   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.472   0.712   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.966   1.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.490   2.497   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.520   3.641   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.459   5.479   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.705   6.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.112   5.758   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.273   4.226   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.518   3.321   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.025   3.641   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.055   2.497   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.579   1.032   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.073   0.712   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.043   1.857   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.503   1.857   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.027   3.321   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15    2   17                                                  
CONECT   17   16    5    9                                                  
MASTER        0    0    0    0    0    0    0    0   17    0   40    0
END
Download

3D PDB for HMDB0249593 (Canthin-6-one)

COMPND    HMDB0249593
HETATM    1  O1  UNL     1       0.253  -3.278   0.036  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.588  -2.358   0.085  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.942  -2.596   0.193  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.863  -1.560   0.247  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.365  -0.257   0.186  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.122   0.844   0.226  1.00  0.00           N  
HETATM    7  C5  UNL     1      -2.560   2.082   0.162  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.205   2.300   0.054  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.404   1.163   0.011  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.945   0.890  -0.088  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.032   1.729  -0.186  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.294   1.180  -0.274  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.440  -0.193  -0.262  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.344  -1.038  -0.163  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.095  -0.502  -0.076  1.00  0.00           C  
HETATM   16  N2  UNL     1      -0.118  -1.070   0.027  1.00  0.00           N  
HETATM   17  C14 UNL     1      -1.007  -0.069   0.079  1.00  0.00           C  
HETATM   18  H1  UNL     1      -2.278  -3.618   0.237  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.917  -1.700   0.330  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.201   2.963   0.196  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.726   3.250   0.001  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.867   2.779  -0.191  1.00  0.00           H  
HETATM   23  H6  UNL     1       4.144   1.846  -0.350  1.00  0.00           H  
HETATM   24  H7  UNL     1       4.425  -0.657  -0.330  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.457  -2.131  -0.153  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4    4   18
CONECT    4    5   19
CONECT    5    6   17   17
CONECT    6    7    7
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10   17
CONECT   10   11   11   15
CONECT   11   12   22
CONECT   12   13   13   23
CONECT   13   14   24
CONECT   14   15   15   25
CONECT   15   16
CONECT   16   17
END
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SMILES for HMDB0249593 (Canthin-6-one)

O=C1C=CC2=NC=CC3=C2N1C1=C3C=CC=C1
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INCHI for HMDB0249593 (Canthin-6-one)

InChI=1S/C14H8N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-8H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6H-Indolo(3,2,1-de)(1,5)naphthyridin-6-oneChEBI
Chemical FormulaC14H8N2O
Average Molecular Weight220.231
Monoisotopic Molecular Weight220.063662886
IUPAC Name1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one
Traditional Namecanthin-6-one
CAS Registry NumberNot Available
SMILES
O=C1C=CC2=NC=CC3=C2N1C1=C3C=CC=C1
InChI Identifier
InChI=1S/C14H8N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-8H
InChI KeyZERVJPYNQLONEK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indolonaphthyridine alkaloids. These are a numerous and relatively straightforward subgroup of the b-carbolines, e.G. Canthin-6-one, in which an additional C3 unit is attached between C-1 and the indole nitrogen to form an additional ring. The group includes a few dimeric examples, such as Haplophytine.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassIndolonaphthyridine alkaloids
Sub ClassNot Available
Direct ParentIndolonaphthyridine alkaloids
Alternative Parents
Substituents
  • Indolo[3,2-1de][1,5]naphthyridine
  • Beta-carboline
  • Pyridoindole
  • Diazanaphthalene
  • Naphthyridine
  • Indole
  • Indole or derivatives
  • Indolizine
  • Pyrrolopyridine
  • Pyridinone
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Lactam
  • Azacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP2.55ALOGPS
logP1.81ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)3.75ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity64.5 m³·mol⁻¹ChemAxon
Polarizability22.75 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+155.1230932474
DeepCCS[M-H]-152.72530932474
DeepCCS[M-2H]-185.77830932474
DeepCCS[M+Na]+161.11830932474
AllCCS[M+H]+146.532859911
AllCCS[M+H-H2O]+142.232859911
AllCCS[M+NH4]+150.632859911
AllCCS[M+Na]+151.832859911
AllCCS[M-H]-151.032859911
AllCCS[M+Na-2H]-150.032859911
AllCCS[M+HCOO]-149.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Canthin-6-oneO=C1C=CC2=NC=CC3=C2N1C1=C3C=CC=C13083.1Standard polar33892256
Canthin-6-oneO=C1C=CC2=NC=CC3=C2N1C1=C3C=CC=C12345.0Standard non polar33892256
Canthin-6-oneO=C1C=CC2=NC=CC3=C2N1C1=C3C=CC=C12242.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Canthin-6-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-1950000000-933748d2fdd7e754fb6a2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canthin-6-one 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 - Canthin-6-one 10V, Positive-QTOFsplash10-00di-0090000000-edf81738e91fe9c9d1432021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canthin-6-one 20V, Positive-QTOFsplash10-00di-0090000000-edf81738e91fe9c9d1432021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canthin-6-one 40V, Positive-QTOFsplash10-006x-0960000000-ae95f669a762ebcb375f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canthin-6-one 10V, Negative-QTOFsplash10-014i-0090000000-de26bc4b37ed48fd72cd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canthin-6-one 20V, Negative-QTOFsplash10-014i-0090000000-de26bc4b37ed48fd72cd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canthin-6-one 40V, Negative-QTOFsplash10-014i-0190000000-61622bf9216fa513fc1b2021-10-12Wishart 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 IDC00001701
Chemspider ID87712
KEGG Compound IDC09098
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound97176
PDB IDNot Available
ChEBI ID3363
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 ]