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Showing metabocard for Polycartine B (HMDB0032926)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:42 UTC
Update Date2023-02-21 17:22:47 UTC
HMDB IDHMDB0032926
Secondary Accession Numbers
  • HMDB32926
Metabolite Identification
Common NamePolycartine B
DescriptionPolycartine B belongs to the class of organic compounds known as phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring. Based on a literature review very few articles have been published on Polycartine B.
Structure
Data?1677000167
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032926 (Polycartine B)


  Mrv0541 05061306482D          

 14 16  0  0  0  0            999 V2000
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032926 (Polycartine B)

HMDB0032926
     RDKit          3D
Polycartine B
 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6123   -0.0210    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221   -0.4107   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -1.2762   -1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226   -0.5377   -0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   -0.9367   -1.1471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -0.3028   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997    0.7637    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192    1.1709    0.5536 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    0.5148    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    1.0148    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481    1.4196    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870    0.4025    0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979   -0.6637   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801   -0.7232   -1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791   -0.9285    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    0.2975    0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988    0.5212   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4450   -0.9197   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337   -2.2555   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -1.3974   -2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237    1.9923    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    1.1871    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897    2.0534    1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729    2.0932   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3227    0.9712    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829   -0.0044    1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012   -1.6397    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009   -0.5548   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753   -0.0795   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -1.7508   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10  1  1  0
  9  4  1  0
 14  6  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
M  END
Download

3D SDF for HMDB0032926 (Polycartine B)


  Mrv0541 05061306482D          

 14 16  0  0  0  0            999 V2000
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032926

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CCC2=NC3=C(CCCC3)N=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H2

> <INCHI_KEY>
JYYRTWNCBVRKMN-UHFFFAOYSA-N

> <FORMULA>
C12H16N2

> <MOLECULAR_WEIGHT>
188.2688

> <EXACT_MASS>
188.131348522

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.391017282709548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3,4,6,7,8,9-octahydrophenazine

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
1.9380732206666664

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.676190792078764

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
55.0134

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,6,7,8,9-octahydrophenazine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032926 (Polycartine B)

HMDB0032926
     RDKit          3D
Polycartine B
 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6123   -0.0210    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221   -0.4107   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -1.2762   -1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226   -0.5377   -0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   -0.9367   -1.1471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -0.3028   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997    0.7637    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192    1.1709    0.5536 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    0.5148    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    1.0148    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481    1.4196    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870    0.4025    0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979   -0.6637   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801   -0.7232   -1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791   -0.9285    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    0.2975    0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988    0.5212   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4450   -0.9197   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337   -2.2555   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -1.3974   -2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237    1.9923    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    1.1871    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897    2.0534    1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729    2.0932   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3227    0.9712    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829   -0.0044    1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012   -1.6397    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009   -0.5548   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753   -0.0795   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -1.7508   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10  1  1  0
  9  4  1  0
 14  6  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
M  END
Download

PDB for HMDB0032926 (Polycartine B)

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       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       5.335   4.620   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    1    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   12                                                       
CONECT    9    5   10   13                                                  
CONECT   10    6    9   14                                                  
CONECT   11    7   12   13                                                  
CONECT   12    8   11   14                                                  
CONECT   13    9   11                                                       
CONECT   14   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END
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3D PDB for HMDB0032926 (Polycartine B)

COMPND    HMDB0032926
HETATM    1  C1  UNL     1       3.612  -0.021   0.344  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.522  -0.411  -1.137  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.298  -1.276  -1.266  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.123  -0.538  -0.753  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.142  -0.937  -1.147  1.00  0.00           N  
HETATM    6  C5  UNL     1      -1.238  -0.303  -0.705  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.100   0.764   0.155  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.119   1.171   0.554  1.00  0.00           N  
HETATM    9  C7  UNL     1       1.247   0.515   0.096  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.561   1.015   0.566  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.348   1.420   0.600  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.387   0.402   0.990  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.598  -0.664  -0.031  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.580  -0.723  -1.117  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.379  -0.928   0.908  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.623   0.298   0.612  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.399   0.521  -1.691  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.445  -0.920  -1.435  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.434  -2.255  -0.769  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.125  -1.397  -2.369  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.824   1.992   0.108  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.526   1.187   1.683  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.090   2.053   1.467  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.773   2.093  -0.179  1.00  0.00           H  
HETATM   25  H11 UNL     1      -4.323   0.971   1.171  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.083  -0.004   1.976  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.601  -1.640   0.491  1.00  0.00           H  
HETATM   28  H14 UNL     1      -4.601  -0.555  -0.484  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.875  -0.080  -1.986  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.499  -1.751  -1.530  1.00  0.00           H  
CONECT    1    2   10   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5    5    9
CONECT    5    6
CONECT    6    7    7   14
CONECT    7    8   11
CONECT    8    9    9
CONECT    9   10
CONECT   10   21   22
CONECT   11   12   23   24
CONECT   12   13   25   26
CONECT   13   14   27   28
CONECT   14   29   30
END
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SMILES for HMDB0032926 (Polycartine B)

C1CCC2=NC3=C(CCCC3)N=C2C1
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INCHI for HMDB0032926 (Polycartine B)

InChI=1S/C12H16N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H16N2
Average Molecular Weight188.2688
Monoisotopic Molecular Weight188.131348522
IUPAC Name1,2,3,4,6,7,8,9-octahydrophenazine
Traditional Name1,2,3,4,6,7,8,9-octahydrophenazine
CAS Registry Number4006-50-2
SMILES
C1CCC2=NC3=C(CCCC3)N=C2C1
InChI Identifier
InChI=1S/C12H16N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H2
InChI KeyJYYRTWNCBVRKMN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentPhenazines and derivatives
Alternative Parents
Substituents
  • Phenazine
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point112 - 113 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.63 g/LALOGPS
logP3.06ALOGPS
logP1.94ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)1.68ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity55.01 m³·mol⁻¹ChemAxon
Polarizability22.39 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]+143.62531661259
DarkChem[M-H]-140.56631661259
DeepCCS[M+H]+147.43730932474
DeepCCS[M-H]-144.72830932474
DeepCCS[M-2H]-180.830932474
DeepCCS[M+Na]+156.33830932474
AllCCS[M+H]+145.832859911
AllCCS[M+H-H2O]+141.732859911
AllCCS[M+NH4]+149.532859911
AllCCS[M+Na]+150.632859911
AllCCS[M-H]-147.432859911
AllCCS[M+Na-2H]-147.732859911
AllCCS[M+HCOO]-148.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Polycartine BC1CCC2=NC3=C(CCCC3)N=C2C12146.8Standard polar33892256
Polycartine BC1CCC2=NC3=C(CCCC3)N=C2C11727.8Standard non polar33892256
Polycartine BC1CCC2=NC3=C(CCCC3)N=C2C11689.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Polycartine B GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-2900000000-38960726c81e574a71bd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Polycartine B GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Polycartine B , positive-QTOFsplash10-01p9-0900000000-d1cac5332b04c3c06a0d2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polycartine B 10V, Positive-QTOFsplash10-000i-0900000000-545f70b129faf5df0fd72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polycartine B 20V, Positive-QTOFsplash10-000i-0900000000-02549649610c81d306dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polycartine B 40V, Positive-QTOFsplash10-0pb9-9500000000-a368be567dbe017816112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polycartine B 10V, Negative-QTOFsplash10-000i-0900000000-be7c706a5d4730cb46802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polycartine B 20V, Negative-QTOFsplash10-000i-0900000000-dbed2ce9539f27026df02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polycartine B 40V, Negative-QTOFsplash10-0a59-0900000000-8f32e55e8a13faf3e5802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polycartine B 10V, Negative-QTOFsplash10-000i-0900000000-df9b93ab27a4a5a1382b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polycartine B 20V, Negative-QTOFsplash10-000i-0900000000-df9b93ab27a4a5a1382b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polycartine B 40V, Negative-QTOFsplash10-0a4u-3900000000-3fcd221ae30586bd06012021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polycartine B 10V, Positive-QTOFsplash10-000i-0900000000-40ee88f40fd261b3bfde2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polycartine B 20V, Positive-QTOFsplash10-000i-0900000000-40ee88f40fd261b3bfde2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polycartine B 40V, Positive-QTOFsplash10-0019-3900000000-b8f19aefb71cb9cefae22021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB010911
KNApSAcK IDNot Available
Chemspider ID70028
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound77623
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .