MiMeDB: Showing metabocard for (+)-viridicatumtoxin B (MMDBc0015944)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 06:41:29 UTC

Update Date

2022-08-31 06:40:07 UTC

Metabolite ID

MMDBc0015944

Metabolite Identification

Common Name

(+)-viridicatumtoxin B

Description

(+)-viridicatumtoxin B belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups (+)-viridicatumtoxin B is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152108412D          

 41 46  0  0  1  0            999 V2000
    0.7656    0.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734    2.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    2.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798    0.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840    1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    3.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    0.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292    4.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6564    0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280    3.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    2.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    2.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422    3.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653    1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    2.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    1.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492    2.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    2.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8903    1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    1.7260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4153    1.3058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8242    2.0223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2992    2.0347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520    4.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724   -0.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761    4.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814    0.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582    2.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171    3.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    0.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064    0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2332    2.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    2.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  6  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 16 12  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 20 17  2  0  0  0  0
 21 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22 18  2  0  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 24 19  2  0  0  0  0
 25 20  1  0  0  0  0
 26 19  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27  7  1  0  0  0  0
 28  9  1  1  0  0  0
 28 11  1  0  0  0  0
 28 21  1  0  0  0  0
 28 27  1  0  0  0  0
 29 10  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 26  2  0  0  0  0
 32 13  1  0  0  0  0
 33 14  2  0  0  0  0
 34 22  1  0  0  0  0
 35 23  2  0  0  0  0
 36 24  1  0  0  0  0
 37 25  2  0  0  0  0
 38 26  1  0  0  0  0
 29 39  1  1  0  0  0
 30 40  1  1  0  0  0
 41  4  1  0  0  0  0
 41 15  1  0  0  0  0
M  END


  Mrv1652305152108412D          

 41 46  0  0  1  0            999 V2000
    0.7656    0.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734    2.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    2.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798    0.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840    1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    3.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    0.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292    4.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6564    0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280    3.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    2.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    2.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422    3.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653    1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    2.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    1.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492    2.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    2.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8903    1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    1.7260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4153    1.3058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8242    2.0223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2992    2.0347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520    4.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724   -0.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761    4.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814    0.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582    2.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171    3.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    0.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064    0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2332    2.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    2.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  6  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 16 12  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 20 17  2  0  0  0  0
 21 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22 18  2  0  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 24 19  2  0  0  0  0
 25 20  1  0  0  0  0
 26 19  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27  7  1  0  0  0  0
 28  9  1  1  0  0  0
 28 11  1  0  0  0  0
 28 21  1  0  0  0  0
 28 27  1  0  0  0  0
 29 10  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 26  2  0  0  0  0
 32 13  1  0  0  0  0
 33 14  2  0  0  0  0
 34 22  1  0  0  0  0
 35 23  2  0  0  0  0
 36 24  1  0  0  0  0
 37 25  2  0  0  0  0
 38 26  1  0  0  0  0
 29 39  1  1  0  0  0
 30 40  1  1  0  0  0
 41  4  1  0  0  0  0
 41 15  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0015944

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=C2C3=C(C[C@]22C(C)=CCCC2(C)C)C2=C(C(O)=C3C(O)=C1)C(=O)[C@]1(O)C(O)=C(C(O)=N)C(=O)C[C@]1(O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H29NO10/c1-11-6-5-7-27(2,3)28(11)9-12-16-18(13(32)8-15(41-4)21(16)28)22(34)20-17(12)23(35)29(39)10-14(33)19(26(31)38)24(36)30(29,40)25(20)37/h6,8,32,34,36,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)/t28-,29-,30+/m0/s1

> <INCHI_KEY>
WUFPHUQCGWRGKE-OIFRRMEBSA-N

> <FORMULA>
C30H29NO10

> <MOLECULAR_WEIGHT>
563.559

> <EXACT_MASS>
563.179146138

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
57.022744777338175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4'R,9'S)-4',8',9',12',14'-pentahydroxy-16'-methoxy-2,6,6-trimethyl-3',6',10'-trioxospiro[cyclohexane-1,18'-pentacyclo[11.6.1.0^{2,11}.0^{4,9}.0^{17,20}]icosane]-1'(20'),2,2'(11'),7',12',14',16'-heptaene-7'-carboximidic acid

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
-0.17251446498960904

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
0.5691277526509908

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.9605397879884636

> <JCHEM_PKA_STRONGEST_BASIC>
13.462224615684795

> <JCHEM_POLAR_SURFACE_AREA>
205.66999999999996

> <JCHEM_REFRACTIVITY>
157.21630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4'R,9'S)-4',8',9',12',14'-pentahydroxy-16'-methoxy-2,6,6-trimethyl-3',6',10'-trioxospiro[cyclohexane-1,18'-pentacyclo[11.6.1.0^{2,11}.0^{4,9}.0^{17,20}]icosane]-1'(20'),2,2'(11'),7',12',14',16'-heptaene-7'-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       1.429   0.918   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.564   4.795   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.270   5.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.340   6.705   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.576   1.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.238   0.905   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.583   3.209   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.330   7.360   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.494   2.602   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.152   1.108   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.092   1.682   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.519   3.752   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.174   7.688   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.692   1.115   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.799   5.893   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.742   5.082   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.059   3.760   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.505   6.419   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.455   2.453   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.822   5.097   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.237   4.754   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.045   6.427   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.835   2.430   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.679   3.783   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.362   5.105   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.995   2.461   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.254   3.985   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.084   3.222   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.375   2.438   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.139   3.775   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      11.759   3.798   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0       1.590   9.171   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.468  -0.214   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.809   7.765   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.072   1.092   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.442   5.120   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.125   6.442   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      11.772   1.131   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.612   1.100   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.902   5.113   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.304   5.566   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   27                                                            
CONECT    3   27                                                            
CONECT    4   41                                                            
CONECT    5    6    7                                                       
CONECT    6    5   11                                                       
CONECT    7    5   27                                                       
CONECT    8   13   15                                                       
CONECT    9   12   28                                                       
CONECT   10   14   29                                                       
CONECT   11    1    6   28                                                  
CONECT   12    9   16   17                                                  
CONECT   13    8   18   32                                                  
CONECT   14   10   19   33                                                  
CONECT   15    8   21   41                                                  
CONECT   16   12   18   21                                                  
CONECT   17   12   20   23                                                  
CONECT   18   13   16   22                                                  
CONECT   19   14   24   26                                                  
CONECT   20   17   22   25                                                  
CONECT   21   15   16   28                                                  
CONECT   22   18   20   34                                                  
CONECT   23   17   29   35                                                  
CONECT   24   19   30   36                                                  
CONECT   25   20   30   37                                                  
CONECT   26   19   31   38                                                  
CONECT   27    2    3    7   28                                             
CONECT   28    9   11   21   27                                             
CONECT   29   10   23   30   39                                             
CONECT   30   24   25   29   40                                             
CONECT   31   26                                                            
CONECT   32   13                                                            
CONECT   33   14                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   26                                                            
CONECT   39   29                                                            
CONECT   40   30                                                            
CONECT   41    4   15                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

Synonyms

Not Available

Molecular Formula

C₃₀H₂₉NO₁₀

Average Mass

563.559

Monoisotopic Mass

563.179146138

IUPAC Name

(1S,4'R,9'S)-4',8',9',12',14'-pentahydroxy-16'-methoxy-2,6,6-trimethyl-3',6',10'-trioxospiro[cyclohexane-1,18'-pentacyclo[11.6.1.0^{2,11}.0^{4,9}.0^{17,20}]icosane]-1'(20'),2,2'(11'),7',12',14',16'-heptaene-7'-carboximidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C2C3=C(C[C@]22C(C)=CCCC2(C)C)C2=C(C(O)=C3C(O)=C1)C(=O)[C@]1(O)C(O)=C(C(O)=N)C(=O)C[C@]1(O)C2=O

InChI Identifier

InChI=1S/C30H29NO10/c1-11-6-5-7-27(2,3)28(11)9-12-16-18(13(32)8-15(41-4)21(16)28)22(34)20-17(12)23(35)29(39)10-14(33)19(26(31)38)24(36)30(29,40)25(20)37/h6,8,32,34,36,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)/t28-,29-,30+/m0/s1

InChI Key

WUFPHUQCGWRGKE-OIFRRMEBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tetracyclines

Sub Class

Not Available

Direct Parent

Tetracyclines

Alternative Parents

Substituents

Tetracycline
Tetracenequinone
Anthracene carboxylic acid or derivatives
9,10-anthraquinone
1,4-anthraquinone
1-naphthol
Tetralin
Naphthalene
Quinone
Phenol ether
Anisole
Aryl alkyl ketone
Aryl ketone
Phenol
Cyclohexenone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Tertiary alcohol
Vinylogous acid
Primary carboxylic acid amide
Carboxamide group
Cyclic ketone
1,2-diol
Ketone
Polyol
Carboxylic acid derivative
Enol
Ether
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Alcohol
Organic nitrogen compound
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.034 g/L	ALOGPS
logP	2.22	ALOGPS
logP	-0.17	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-4	ChemAxon
pKa (Strongest Basic)	13.46	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	205.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	157.22 m³·mol⁻¹	ChemAxon
Polarizability	57.02 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	2	Human feces; Human sputum; Human	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441369

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72204240

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for (+)-viridicatumtoxin B (MMDBc0015944)

MOL for #<Metabolite:0x00007fa4e43693c8>

3D MOL for #<Metabolite:0x00007fa4e43693c8>

3D SDF for #<Metabolite:0x00007fa4e43693c8>

3D-SDF for #<Metabolite:0x00007fa4e43693c8>

PDB for #<Metabolite:0x00007fa4e43693c8>

3D PDB for #<Metabolite:0x00007fa4e43693c8>

SMILES for #<Metabolite:0x00007fa4e43693c8>

INCHI for #<Metabolite:0x00007fa4e43693c8>

Structure for #<Metabolite:0x00007fa4e43693c8>

3D Structure for #<Metabolite:0x00007fa4e43693c8>