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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:02:59 UTC

Update Date

2021-09-24 03:02:59 UTC

HMDB ID

HMDB0303586

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Plantacyanin

Description

9-[4'-(9H-carbazol-9-yl)-[1,1'-biphenyl]-4-yl]-9H-carbazole 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 9-[4'-(9H-carbazol-9-yl)-[1,1'-biphenyl]-4-yl]-9H-carbazole.

Structure

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


  Mrv1533007141517472D          

 38 45  0  0  0  0            999 V2000
    3.7054   -8.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -8.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    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
    3.9604   -7.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -7.3870    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
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -8.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -8.3432    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
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -6.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -6.7739    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
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6014   -6.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -6.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9339   -6.4605    0.0000 N   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
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  1  1  0  0  0  0
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 38 28  1  0  0  0  0
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 38 36  1  0  0  0  0
M  END

HMDB0303586
     RDKit          3D
Plantacyanin
 62 69  0  0  0  0  0  0  0  0999 V2000
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   -7.6468    2.9836   -0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8258   -1.2536   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533007141517472D          

 38 45  0  0  0  0            999 V2000
    3.7054   -8.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -8.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    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
    3.9604   -7.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -8.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -8.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0303586

> <DATABASE_NAME>
hmdb

> <SMILES>
C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=C(C=C1)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C36H24N2/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38/h1-24H

> <INCHI_KEY>
VFUDMQLBKNMONU-UHFFFAOYSA-N

> <FORMULA>
C36H24N2

> <MOLECULAR_WEIGHT>
484.602

> <EXACT_MASS>
484.193948781

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
57.82301732549679

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-{4-[4-(9H-carbazol-9-yl)phenyl]phenyl}-9H-carbazole

> <ALOGPS_LOGP>
8.35

> <JCHEM_LOGP>
9.619019953333334

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
9.86

> <JCHEM_REFRACTIVITY>
176.00980000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-{4-[4-(carbazol-9-yl)phenyl]phenyl}carbazole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303586
     RDKit          3D
Plantacyanin
 62 69  0  0  0  0  0  0  0  0999 V2000
   -7.8469   -2.6856    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5543   -3.1572    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377   -2.2788    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7933   -0.9956    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0775   -0.5275    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0956   -1.3815    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0553    0.7843   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0146    1.7317   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6468    2.9836   -0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3093    3.2789   -1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3493    2.3290   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7209    1.0849   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685   -0.0056   -0.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5495   -0.0688   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -0.9753   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700   -0.9847   -0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -0.0988   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -0.0752   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    1.1055    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862    1.0781    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008   -0.0878   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -0.0632   -0.1138 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685   -0.4512   -1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809   -0.9630   -2.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5454   -1.2814   -3.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8438   -1.1101   -2.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1132   -0.6081   -1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0763   -0.2766   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0617    0.2368    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0645    0.6016    1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7099    1.0964    2.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    1.2172    3.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    0.8499    2.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221    0.3536    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258   -1.2536   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -1.2379   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255    0.8116    0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167    0.8179    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7069   -3.2904    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3593   -4.1688    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5302   -2.6337    0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1061   -0.9843    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0476    1.4731   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3918    3.7634   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0278    4.2694   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013    2.5676   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174   -1.6816   -1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218   -1.6928   -1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360    2.0205    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    2.0179    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -1.1136   -2.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3275   -1.6861   -4.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6899   -1.3619   -3.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1219   -0.4477   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1103    0.5000    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4995    1.3914    3.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056    1.6073    3.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    0.9458    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936   -2.1809   -0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007   -2.1604   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635    1.5158    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300    1.5365    1.2388 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
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 21 35  1  0
 35 36  2  0
 17 37  1  0
 37 38  2  0
  6  1  1  0
 12  7  1  0
 38 14  1  0
 13  4  1  0
 36 18  1  0
 34 22  1  0
 28 23  1  0
 34 29  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  6 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  0
 35 59  1  0
 36 60  1  0
 37 61  1  0
 38 62  1  0
M  END

HEADER    PROTEIN                                 14-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JUL-15         0                                  
HETATM    1  C   UNK     0       6.917 -15.254   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.303 -15.254   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.393 -13.789   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.173 -13.789   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.410 -15.574   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.810 -15.574   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.362 -12.645   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.858 -12.645   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.276  -8.210   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.944  -8.210   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.944  -5.130   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.276  -5.130   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.276  -9.750   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.944  -9.750   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.944  -3.590   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.276  -3.590   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.610  -7.440   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.610  -5.900   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.610 -10.520   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.610  -2.820   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.380 -14.429   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.840 -14.429   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.856 -12.965   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.364 -12.965   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       3.610 -12.060   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
CONECT    1    5    9                                                       
CONECT    2    6   10                                                       
CONECT    3    7   11                                                       
CONECT    4    8   12                                                       
CONECT    5    1   13                                                       
CONECT    6    2   14                                                       
CONECT    7    3   15                                                       
CONECT    8    4   16                                                       
CONECT    9    1   29                                                       
CONECT   10    2   30                                                       
CONECT   11    3   31                                                       
CONECT   12    4   32                                                       
CONECT   13    5   33                                                       
CONECT   14    6   34                                                       
CONECT   15    7   35                                                       
CONECT   16    8   36                                                       
CONECT   17   21   25                                                       
CONECT   18   22   25                                                       
CONECT   19   23   26                                                       
CONECT   20   24   26                                                       
CONECT   21   17   27                                                       
CONECT   22   18   27                                                       
CONECT   23   19   28                                                       
CONECT   24   20   28                                                       
CONECT   25   17   18   26                                                  
CONECT   26   19   20   25                                                  
CONECT   27   21   22   37                                                  
CONECT   28   23   24   38                                                  
CONECT   29    9   30   33                                                  
CONECT   30   10   29   34                                                  
CONECT   31   11   32   35                                                  
CONECT   32   12   31   36                                                  
CONECT   33   13   29   37                                                  
CONECT   34   14   30   37                                                  
CONECT   35   15   31   38                                                  
CONECT   36   16   32   38                                                  
CONECT   37   27   33   34                                                  
CONECT   38   28   35   36                                                  
MASTER        0    0    0    0    0    0    0    0   38    0   90    0
END

COMPND    HMDB0303586
HETATM    1  C1  UNL     1      -7.847  -2.686   0.982  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.554  -3.157   1.071  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.538  -2.279   0.716  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.793  -0.996   0.295  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.078  -0.528   0.207  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.096  -1.382   0.553  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.055   0.784  -0.240  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.015   1.732  -0.509  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.647   2.984  -0.954  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.309   3.279  -1.128  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.349   2.329  -0.859  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.721   1.085  -0.416  1.00  0.00           C  
HETATM   13  N1  UNL     1      -4.968  -0.006  -0.087  1.00  0.00           N  
HETATM   14  C13 UNL     1      -3.549  -0.069  -0.144  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.868  -0.975  -0.926  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.470  -0.985  -0.936  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.744  -0.099  -0.175  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.713  -0.075  -0.157  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.396   1.105   0.050  1.00  0.00           C  
HETATM   20  C19 UNL     1       2.786   1.078   0.059  1.00  0.00           C  
HETATM   21  C20 UNL     1       3.501  -0.088  -0.132  1.00  0.00           C  
HETATM   22  N2  UNL     1       4.943  -0.063  -0.114  1.00  0.00           N  
HETATM   23  C21 UNL     1       5.769  -0.451  -1.102  1.00  0.00           C  
HETATM   24  C22 UNL     1       5.481  -0.963  -2.364  1.00  0.00           C  
HETATM   25  C23 UNL     1       6.545  -1.281  -3.186  1.00  0.00           C  
HETATM   26  C24 UNL     1       7.844  -1.110  -2.799  1.00  0.00           C  
HETATM   27  C25 UNL     1       8.113  -0.608  -1.561  1.00  0.00           C  
HETATM   28  C26 UNL     1       7.076  -0.277  -0.707  1.00  0.00           C  
HETATM   29  C27 UNL     1       7.062   0.237   0.568  1.00  0.00           C  
HETATM   30  C28 UNL     1       8.064   0.602   1.444  1.00  0.00           C  
HETATM   31  C29 UNL     1       7.710   1.096   2.683  1.00  0.00           C  
HETATM   32  C30 UNL     1       6.379   1.217   3.023  1.00  0.00           C  
HETATM   33  C31 UNL     1       5.387   0.850   2.140  1.00  0.00           C  
HETATM   34  C32 UNL     1       5.722   0.354   0.898  1.00  0.00           C  
HETATM   35  C33 UNL     1       2.826  -1.254  -0.336  1.00  0.00           C  
HETATM   36  C34 UNL     1       1.449  -1.238  -0.347  1.00  0.00           C  
HETATM   37  C35 UNL     1      -1.425   0.812   0.611  1.00  0.00           C  
HETATM   38  C36 UNL     1      -2.817   0.818   0.619  1.00  0.00           C  
HETATM   39  H1  UNL     1      -8.707  -3.290   1.234  1.00  0.00           H  
HETATM   40  H2  UNL     1      -6.359  -4.169   1.403  1.00  0.00           H  
HETATM   41  H3  UNL     1      -4.530  -2.634   0.781  1.00  0.00           H  
HETATM   42  H4  UNL     1      -9.106  -0.984   0.473  1.00  0.00           H  
HETATM   43  H5  UNL     1      -9.048   1.473  -0.364  1.00  0.00           H  
HETATM   44  H6  UNL     1      -8.392   3.763  -1.178  1.00  0.00           H  
HETATM   45  H7  UNL     1      -6.028   4.269  -1.480  1.00  0.00           H  
HETATM   46  H8  UNL     1      -4.301   2.568  -0.997  1.00  0.00           H  
HETATM   47  H9  UNL     1      -3.417  -1.682  -1.533  1.00  0.00           H  
HETATM   48  H10 UNL     1      -0.922  -1.693  -1.547  1.00  0.00           H  
HETATM   49  H11 UNL     1       0.836   2.020   0.200  1.00  0.00           H  
HETATM   50  H12 UNL     1       3.295   2.018   0.223  1.00  0.00           H  
HETATM   51  H13 UNL     1       4.470  -1.114  -2.707  1.00  0.00           H  
HETATM   52  H14 UNL     1       6.327  -1.686  -4.184  1.00  0.00           H  
HETATM   53  H15 UNL     1       8.690  -1.362  -3.450  1.00  0.00           H  
HETATM   54  H16 UNL     1       9.122  -0.448  -1.193  1.00  0.00           H  
HETATM   55  H17 UNL     1       9.110   0.500   1.160  1.00  0.00           H  
HETATM   56  H18 UNL     1       8.500   1.391   3.392  1.00  0.00           H  
HETATM   57  H19 UNL     1       6.106   1.607   3.999  1.00  0.00           H  
HETATM   58  H20 UNL     1       4.330   0.946   2.410  1.00  0.00           H  
HETATM   59  H21 UNL     1       3.394  -2.181  -0.488  1.00  0.00           H  
HETATM   60  H22 UNL     1       0.901  -2.160  -0.509  1.00  0.00           H  
HETATM   61  H23 UNL     1      -0.864   1.516   1.217  1.00  0.00           H  
HETATM   62  H24 UNL     1      -3.330   1.537   1.239  1.00  0.00           H  
CONECT    1    2    2    6   39
CONECT    2    3   40
CONECT    3    4    4   41
CONECT    4    5   13
CONECT    5    6    6    7
CONECT    6   42
CONECT    7    8    8   12
CONECT    8    9   43
CONECT    9   10   10   44
CONECT   10   11   45
CONECT   11   12   12   46
CONECT   12   13
CONECT   13   14
CONECT   14   15   15   38
CONECT   15   16   47
CONECT   16   17   17   48
CONECT   17   18   37
CONECT   18   19   19   36
CONECT   19   20   49
CONECT   20   21   21   50
CONECT   21   22   35
CONECT   22   23   34
CONECT   23   24   24   28
CONECT   24   25   51
CONECT   25   26   26   52
CONECT   26   27   53
CONECT   27   28   28   54
CONECT   28   29
CONECT   29   30   30   34
CONECT   30   31   55
CONECT   31   32   32   56
CONECT   32   33   57
CONECT   33   34   34   58
CONECT   35   36   36   59
CONECT   36   60
CONECT   37   38   38   61
CONECT   38   62
END

HMDB0303586
     RDKit          3D
Plantacyanin
 62 69  0  0  0  0  0  0  0  0999 V2000
   -7.8469   -2.6856    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5543   -3.1572    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377   -2.2788    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7933   -0.9956    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0775   -0.5275    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0956   -1.3815    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0553    0.7843   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0146    1.7317   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6468    2.9836   -0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3093    3.2789   -1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3493    2.3290   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7209    1.0849   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685   -0.0056   -0.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5495   -0.0688   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -0.9753   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700   -0.9847   -0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -0.0988   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -0.0752   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    1.1055    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862    1.0781    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008   -0.0878   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -0.0632   -0.1138 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685   -0.4512   -1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809   -0.9630   -2.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5454   -1.2814   -3.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8438   -1.1101   -2.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1132   -0.6081   -1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0763   -0.2766   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0617    0.2368    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0645    0.6016    1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7099    1.0964    2.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    1.2172    3.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    0.8499    2.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221    0.3536    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258   -1.2536   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -1.2379   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255    0.8116    0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167    0.8179    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7069   -3.2904    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3593   -4.1688    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5302   -2.6337    0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1061   -0.9843    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0476    1.4731   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3918    3.7634   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0278    4.2694   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013    2.5676   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174   -1.6816   -1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218   -1.6928   -1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360    2.0205    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    2.0179    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -1.1136   -2.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3275   -1.6861   -4.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6899   -1.3619   -3.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1219   -0.4477   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1103    0.5000    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4995    1.3914    3.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056    1.6073    3.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    0.9458    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936   -2.1809   -0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007   -2.1604   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635    1.5158    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300    1.5365    1.2388 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
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 21 35  1  0
 35 36  2  0
 17 37  1  0
 37 38  2  0
  6  1  1  0
 12  7  1  0
 38 14  1  0
 13  4  1  0
 36 18  1  0
 34 22  1  0
 28 23  1  0
 34 29  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  6 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  0
 35 59  1  0
 36 60  1  0
 37 61  1  0
 38 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₆H₂₄N₂

Average Molecular Weight

484.602

Monoisotopic Molecular Weight

484.193948781

IUPAC Name

9-{4-[4-(9H-carbazol-9-yl)phenyl]phenyl}-9H-carbazole

Traditional Name

9-{4-[4-(carbazol-9-yl)phenyl]phenyl}carbazole

CAS Registry Number

Not Available

SMILES

C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=C(C=C1)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12

InChI Identifier

InChI=1S/C36H24N2/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38/h1-24H

InChI Key

VFUDMQLBKNMONU-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Biphenyl
1-phenylpyrrole
Indole
Benzenoid
Substituted pyrrole
Monocyclic benzene moiety
Heteroaromatic compound
Pyrrole
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Green vegetables (FooDB: FOOD00872)

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	8.35	ALOGPS
logP	9.62	ChemAxon
logS	-5.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.86 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	176.01 m³·mol⁻¹	ChemAxon
Polarizability	57.82 Å³	ChemAxon
Number of Rings	8	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
AllCCS	[M+H]+	222.508	32859911
AllCCS	[M+H-H2O]+	220.718	32859911
AllCCS	[M+Na]+	224.609	32859911
AllCCS	[M+NH4]+	224.144	32859911
AllCCS	[M-H]-	141.574	32859911
AllCCS	[M+Na-2H]-	139.192	32859911
AllCCS	[M+HCOO]-	136.787	32859911
DeepCCS	[M-2H]-	234.671	30932474
DeepCCS	[M+Na]+	210.095	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plantacyanin 10V, Positive-QTOF	splash10-000i-0000900000-0407267e83e3bcdf4551	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plantacyanin 20V, Positive-QTOF	splash10-000i-0000900000-944bc1a0ce4c720f11c8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plantacyanin 40V, Positive-QTOF	splash10-0673-1351900000-07aca1eb0f9339fcfe24	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plantacyanin 10V, Negative-QTOF	splash10-001i-0000900000-41fe20718876a82d0d9d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plantacyanin 20V, Negative-QTOF	splash10-001i-0000900000-0557da980c6c1ee727d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plantacyanin 40V, Negative-QTOF	splash10-001i-0212900000-ea43b3eb5a8075b0be84	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plantacyanin 10V, Positive-QTOF	splash10-000i-0000900000-5c0e8f3890a23fbbc6a1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plantacyanin 20V, Positive-QTOF	splash10-000i-0000900000-5c0e8f3890a23fbbc6a1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plantacyanin 40V, Positive-QTOF	splash10-052r-0100900000-6c58e111e84d1267e1d1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plantacyanin 10V, Negative-QTOF	splash10-001i-0000900000-5667c9a428f70e198bd4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plantacyanin 20V, Negative-QTOF	splash10-001i-0000900000-5667c9a428f70e198bd4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plantacyanin 40V, Negative-QTOF	splash10-0a4i-0000900000-e899d201e0e459e4280d	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB016269

KNApSAcK ID

Not Available

Chemspider ID

9423749

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for Plantacyanin (HMDB0303586)

MOL for HMDB0303586 (Plantacyanin)

3D MOL for HMDB0303586 (Plantacyanin)

3D SDF for HMDB0303586 (Plantacyanin)

3D-SDF for HMDB0303586 (Plantacyanin)

PDB for HMDB0303586 (Plantacyanin)

3D PDB for HMDB0303586 (Plantacyanin)

SMILES for HMDB0303586 (Plantacyanin)

INCHI for HMDB0303586 (Plantacyanin)

Structure for HMDB0303586 (Plantacyanin)

3D Structure for HMDB0303586 (Plantacyanin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra