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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:53:56 UTC

Update Date

2021-09-26 23:06:41 UTC

HMDB ID

HMDB0253452

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Indeno[1,2,3-cd]pyrene

Description

Indeno(1,2,3-cd)pyrene belongs to the class of organic compounds known as pyrenes. Pyrenes are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system. Indeno(1,2,3-cd)pyrene is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Based on a literature review a significant number of articles have been published on Indeno(1,2,3-cd)pyrene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Indeno[1,2,3-cd]pyrene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Indeno[1,2,3-cd]pyrene 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0253452
     RDKit          3D
Indeno[1,2,3-cd]pyrene
 34 39  0  0  0  0  0  0  0  0999 V2000
    4.9002    0.6848    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391   -0.6839    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -1.2934    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707   -0.4752    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119    0.9056    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598    1.4819    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731    1.4776    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432    2.7453    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318    2.9179    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936    1.8432    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642    1.9674    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634    0.8248   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977   -0.4385   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9998   -1.5592   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862   -2.8080   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -2.9316   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964   -1.8140   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -1.9253    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -0.7717    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    0.4245    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0580    0.5693    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312   -0.5746   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8961    1.1053    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001   -1.3371    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652   -2.3648    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8631    2.5480    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373    3.5662    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508    3.9312    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    2.9457    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222    0.9308   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0764   -1.4604   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460   -3.6653   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537   -3.8963   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824   -2.8699   -0.0207 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
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  6  1  1  0
 20  7  1  0
 19  4  1  0
 21 10  1  0
 22 13  2  0
 22 17  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 18 34  1  0
M  END


  Mrv1652304272019102D          

 22 27  0  0  0  0            999 V2000
    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
   -4.6467    0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5605    1.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793   -0.0147    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
   -3.7205    2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669    2.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5457    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    2.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818   -0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068    1.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256    0.3209    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
   -0.9645    1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394    1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    1.4769    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
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253452

> <DATABASE_NAME>
hmdb

> <SMILES>
C1=CC=C2C(=C1)C1=CC=C3C=CC4=C5C(=CC=C4)C=C2C1=C35

> <INCHI_IDENTIFIER>
InChI=1S/C22H12/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-12H

> <INCHI_KEY>
SXQBHARYMNFBPS-UHFFFAOYSA-N

> <FORMULA>
C22H12

> <MOLECULAR_WEIGHT>
276.3307

> <EXACT_MASS>
276.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
32.06420848100077

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexacyclo[16.3.1.0^{2,7}.0^{8,21}.0^{11,20}.0^{14,19}]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
5.605132388666666

> <ALOGPS_LOGS>
-8.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
90.93699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexacyclo[16.3.1.0^{2,7}.0^{8,21}.0^{11,20}.0^{14,19}]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0253452
     RDKit          3D
Indeno[1,2,3-cd]pyrene
 34 39  0  0  0  0  0  0  0  0999 V2000
    4.9002    0.6848    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391   -0.6839    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -1.2934    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707   -0.4752    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119    0.9056    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598    1.4819    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731    1.4776    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432    2.7453    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318    2.9179    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936    1.8432    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642    1.9674    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634    0.8248   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977   -0.4385   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9998   -1.5592   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862   -2.8080   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -2.9316   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964   -1.8140   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -1.9253    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -0.7717    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    0.4245    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0580    0.5693    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312   -0.5746   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8961    1.1053    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001   -1.3371    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652   -2.3648    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8631    2.5480    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373    3.5662    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508    3.9312    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    2.9457    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222    0.9308   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0764   -1.4604   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460   -3.6653   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537   -3.8963   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824   -2.8699   -0.0207 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
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  6  1  1  0
 20  7  1  0
 19  4  1  0
 21 10  1  0
 22 13  2  0
 22 17  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 18 34  1  0
M  END

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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.674   0.878   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.513   2.409   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.428  -0.027   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.945   4.567   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.538   5.194   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.885   4.915   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.639   4.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.446  -0.322   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.106   3.036   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.292   4.289   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.021   0.599   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.800   2.478   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.046   0.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.860   2.131   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.453   2.757   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.207   1.852   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    4    5                                                       
CONECT    4    3   13                                                       
CONECT    5    3   15                                                       
CONECT    6    1   16                                                       
CONECT    7    2   17                                                       
CONECT    8    9   13                                                       
CONECT    9    8   14                                                       
CONECT   10   11   14                                                       
CONECT   11   10   18                                                       
CONECT   12   15   19                                                       
CONECT   13    4    8   20                                                  
CONECT   14    9   10   21                                                  
CONECT   15    5   12   20                                                  
CONECT   16    6   17   18                                                  
CONECT   17    7   16   19                                                  
CONECT   18   11   16   22                                                  
CONECT   19   12   17   22                                                  
CONECT   20   13   15   21                                                  
CONECT   21   14   20   22                                                  
CONECT   22   18   19   21                                                  
MASTER        0    0    0    0    0    0    0    0   22    0   54    0
END

COMPND    HMDB0253452
HETATM    1  C1  UNL     1       4.900   0.685   0.267  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.739  -0.684   0.206  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.492  -1.293   0.139  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.371  -0.475   0.134  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.512   0.906   0.194  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.760   1.482   0.260  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.173   1.478   0.172  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.643   2.745   0.205  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.732   2.918   0.165  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.594   1.843   0.092  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.964   1.967   0.051  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.763   0.825  -0.023  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.198  -0.438  -0.055  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.000  -1.559  -0.127  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.386  -2.808  -0.157  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.000  -2.932  -0.115  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.196  -1.814  -0.042  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.188  -1.925   0.001  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.955  -0.772   0.073  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.304   0.424   0.100  1.00  0.00           C  
HETATM   21  C21 UNL     1      -1.058   0.569   0.059  1.00  0.00           C  
HETATM   22  C22 UNL     1      -1.831  -0.575  -0.014  1.00  0.00           C  
HETATM   23  H1  UNL     1       5.896   1.105   0.318  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.600  -1.337   0.209  1.00  0.00           H  
HETATM   25  H3  UNL     1       3.365  -2.365   0.091  1.00  0.00           H  
HETATM   26  H4  UNL     1       3.863   2.548   0.307  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.337   3.566   0.262  1.00  0.00           H  
HETATM   28  H6  UNL     1      -1.151   3.931   0.192  1.00  0.00           H  
HETATM   29  H7  UNL     1      -3.410   2.946   0.075  1.00  0.00           H  
HETATM   30  H8  UNL     1      -4.822   0.931  -0.055  1.00  0.00           H  
HETATM   31  H9  UNL     1      -5.076  -1.460  -0.160  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.046  -3.665  -0.214  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.554  -3.896  -0.138  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.682  -2.870  -0.021  1.00  0.00           H  
CONECT    1    2    2    6   23
CONECT    2    3   24
CONECT    3    4    4   25
CONECT    4    5   19
CONECT    5    6    6    7
CONECT    6   26
CONECT    7    8    8   20
CONECT    8    9   27
CONECT    9   10   10   28
CONECT   10   11   21
CONECT   11   12   12   29
CONECT   12   13   30
CONECT   13   14   22   22
CONECT   14   15   15   31
CONECT   15   16   32
CONECT   16   17   17   33
CONECT   17   18   22
CONECT   18   19   19   34
CONECT   19   20
CONECT   20   21   21
CONECT   21   22
END

HMDB0253452
     RDKit          3D
Indeno[1,2,3-cd]pyrene
 34 39  0  0  0  0  0  0  0  0999 V2000
    4.9002    0.6848    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391   -0.6839    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -1.2934    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707   -0.4752    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119    0.9056    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598    1.4819    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731    1.4776    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432    2.7453    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318    2.9179    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936    1.8432    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642    1.9674    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634    0.8248   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977   -0.4385   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9998   -1.5592   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862   -2.8080   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -2.9316   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964   -1.8140   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -1.9253    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -0.7717    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    0.4245    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0580    0.5693    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312   -0.5746   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8961    1.1053    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001   -1.3371    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652   -2.3648    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8631    2.5480    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373    3.5662    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508    3.9312    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    2.9457    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222    0.9308   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0764   -1.4604   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460   -3.6653   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537   -3.8963   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824   -2.8699   -0.0207 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
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  6  1  1  0
 20  7  1  0
 19  4  1  0
 21 10  1  0
 22 13  2  0
 22 17  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 18 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₁₂

Average Molecular Weight

276.3307

Monoisotopic Molecular Weight

276.093900384

IUPAC Name

hexacyclo[16.3.1.0^{2,7}.0^{8,21}.0^{11,20}.0^{14,19}]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene

Traditional Name

hexacyclo[16.3.1.0^{2,7}.0^{8,21}.0^{11,20}.0^{14,19}]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene

CAS Registry Number

Not Available

SMILES

C1=CC=C2C(=C1)C1=CC=C3C=CC4=C5C(=CC=C4)C=C2C1=C35

InChI Identifier

InChI=1S/C22H12/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-12H

InChI Key

SXQBHARYMNFBPS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrenes. Pyrenes are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Pyrenes

Sub Class

Not Available

Direct Parent

Pyrenes

Alternative Parents

Substituents

Pyrene
Phenanthrene
Naphthalene
Aromatic hydrocarbon
Polycyclic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

pyrenes (CHEBI:82335 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0253452)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.45	ALOGPS
logP	5.61	ChemAxon
logS	-8.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	90.94 m³·mol⁻¹	ChemAxon
Polarizability	32.06 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	203.091	30932474
DeepCCS	[M+Na]+	178.161	30932474
AllCCS	[M+H]+	165.1	32859911
AllCCS	[M+H-H2O]+	161.5	32859911
AllCCS	[M+NH4]+	168.6	32859911
AllCCS	[M+Na]+	169.5	32859911
AllCCS	[M-H]-	170.5	32859911
AllCCS	[M+Na-2H]-	168.5	32859911
AllCCS	[M+HCOO]-	166.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Indeno[1,2,3-cd]pyrene	C1=CC=C2C(=C1)C1=CC=C3C=CC4=C5C(=CC=C4)C=C2C1=C35	4498.0	Standard polar	33892256
Indeno[1,2,3-cd]pyrene	C1=CC=C2C(=C1)C1=CC=C3C=CC4=C5C(=CC=C4)C=C2C1=C35	3074.7	Standard non polar	33892256
Indeno[1,2,3-cd]pyrene	C1=CC=C2C(=C1)C1=CC=C3C=CC4=C5C(=CC=C4)C=C2C1=C35	3088.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Indeno[1,2,3-cd]pyrene GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0090000000-67f23f1b11d34a5f24db	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indeno[1,2,3-cd]pyrene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-004i-0390000000-c3e7e0d97b5dd5ec2be6	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indeno[1,2,3-cd]pyrene 10V, Positive-QTOF	splash10-004i-0090000000-fe2b87a7df9af624b76c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indeno[1,2,3-cd]pyrene 20V, Positive-QTOF	splash10-004i-0090000000-6f63e55c93d30b3dad90	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indeno[1,2,3-cd]pyrene 40V, Positive-QTOF	splash10-004i-0090000000-2b9e87705a5902b486d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indeno[1,2,3-cd]pyrene 10V, Negative-QTOF	splash10-004i-0090000000-261513888b5add220b3c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indeno[1,2,3-cd]pyrene 20V, Negative-QTOF	splash10-004i-0090000000-261513888b5add220b3c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indeno[1,2,3-cd]pyrene 40V, Negative-QTOF	splash10-004i-0090000000-80146052a9d83df06fa8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indeno[1,2,3-cd]pyrene 10V, Positive-QTOF	splash10-004i-0090000000-ebd61056e6d9044d4e5f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indeno[1,2,3-cd]pyrene 20V, Positive-QTOF	splash10-004i-0090000000-ebd61056e6d9044d4e5f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indeno[1,2,3-cd]pyrene 40V, Positive-QTOF	splash10-004i-0090000000-b51449cf30027465e3dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indeno[1,2,3-cd]pyrene 10V, Negative-QTOF	splash10-004i-0090000000-bb1505f95acd68c6123d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indeno[1,2,3-cd]pyrene 20V, Negative-QTOF	splash10-004i-0090000000-bb1505f95acd68c6123d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indeno[1,2,3-cd]pyrene 40V, Negative-QTOF	splash10-004i-0090000000-bb1505f95acd68c6123d	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8777

KEGG Compound ID

C19251

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9131

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Indeno[1,2,3-cd]pyrene (HMDB0253452)

MOL for HMDB0253452 (Indeno[1,2,3-cd]pyrene)

3D MOL for HMDB0253452 (Indeno[1,2,3-cd]pyrene)

3D SDF for HMDB0253452 (Indeno[1,2,3-cd]pyrene)

3D-SDF for HMDB0253452 (Indeno[1,2,3-cd]pyrene)

PDB for HMDB0253452 (Indeno[1,2,3-cd]pyrene)

3D PDB for HMDB0253452 (Indeno[1,2,3-cd]pyrene)

SMILES for HMDB0253452 (Indeno[1,2,3-cd]pyrene)

INCHI for HMDB0253452 (Indeno[1,2,3-cd]pyrene)

Structure for HMDB0253452 (Indeno[1,2,3-cd]pyrene)

3D Structure for HMDB0253452 (Indeno[1,2,3-cd]pyrene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra