MiMeDB: Showing metabocard for (2R,4bR,6aS,12bS,12cS,14aS)-4b-deoxy-Î²-aflatrem (MMDBc0008246)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:08:26 UTC

Update Date

2022-08-31 06:28:18 UTC

Metabolite ID

MMDBc0008246

Metabolite Identification

Common Name

(2R,4bR,6aS,12bS,12cS,14aS)-4b-deoxy-Î²-aflatrem

Description

(2R,4bR,6aS,12bS,12cS,14aS)-4b-deoxy-beta-aflatrem belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Based on a literature review very few articles have been published on (2R,4bR,6aS,12bS,12cS,14aS)-4b-deoxy-beta-aflatrem.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152103082D          

 39 45  0  0  1  0            999 V2000
   10.4576    0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3083    1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8197   -0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958    1.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357    1.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655    0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8520    0.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212   -1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   -1.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3055    1.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832    1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8483   -0.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2760    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268   -0.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8824    0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736   -0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507   -0.3728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6545   -0.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000    1.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -0.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5531    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247    0.2742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0640    0.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153    1.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563    0.1876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8443   -0.0567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4170    0.7249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8784    1.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792   -1.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409    0.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439    1.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388   -0.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8447   -0.9326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080    0.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14 13  1  0  0  0  0
 18 10  1  0  0  0  0
 18 15  2  0  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 23 17  2  0  0  0  0
 23 22  1  0  0  0  0
 24 12  1  0  0  0  0
 24 20  2  0  0  0  0
 25 17  1  0  0  0  0
 26 21  2  0  0  0  0
 27 25  1  0  0  0  0
 28  2  1  0  0  0  0
 28  3  1  0  0  0  0
 28  8  1  0  0  0  0
 28 18  1  0  0  0  0
 29  4  1  0  0  0  0
 29  5  1  0  0  0  0
 29 27  1  0  0  0  0
 30  6  1  1  0  0  0
 30 13  1  0  0  0  0
 30 22  1  0  0  0  0
 31  7  1  6  0  0  0
 31 19  1  0  0  0  0
 31 26  1  0  0  0  0
 31 30  1  0  0  0  0
 32 14  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
 33 26  1  0  0  0  0
 34 25  2  0  0  0  0
 35 27  1  0  0  0  0
 32 35  1  6  0  0  0
 36 29  1  0  0  0  0
 36 32  1  0  0  0  0
 19 37  1  1  0  0  0
 22 38  1  6  0  0  0
 27 39  1  6  0  0  0
M  END


  Mrv1652305152103082D          

 39 45  0  0  1  0            999 V2000
   10.4576    0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3083    1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8197   -0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958    1.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357    1.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655    0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8520    0.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212   -1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   -1.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3055    1.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832    1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8483   -0.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2760    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268   -0.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8824    0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736   -0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507   -0.3728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6545   -0.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000    1.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -0.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5531    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247    0.2742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0640    0.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153    1.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563    0.1876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8443   -0.0567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4170    0.7249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8784    1.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792   -1.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409    0.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439    1.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388   -0.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8447   -0.9326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080    0.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14 13  1  0  0  0  0
 18 10  1  0  0  0  0
 18 15  2  0  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 23 17  2  0  0  0  0
 23 22  1  0  0  0  0
 24 12  1  0  0  0  0
 24 20  2  0  0  0  0
 25 17  1  0  0  0  0
 26 21  2  0  0  0  0
 27 25  1  0  0  0  0
 28  2  1  0  0  0  0
 28  3  1  0  0  0  0
 28  8  1  0  0  0  0
 28 18  1  0  0  0  0
 29  4  1  0  0  0  0
 29  5  1  0  0  0  0
 29 27  1  0  0  0  0
 30  6  1  1  0  0  0
 30 13  1  0  0  0  0
 30 22  1  0  0  0  0
 31  7  1  6  0  0  0
 31 19  1  0  0  0  0
 31 26  1  0  0  0  0
 31 30  1  0  0  0  0
 32 14  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
 33 26  1  0  0  0  0
 34 25  2  0  0  0  0
 35 27  1  0  0  0  0
 32 35  1  6  0  0  0
 36 29  1  0  0  0  0
 36 32  1  0  0  0  0
 19 37  1  1  0  0  0
 22 38  1  6  0  0  0
 27 39  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0008246

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]12CC3=C(NC4=C3C=C(C=C4)C(C)(C)C=C)[C@]1(C)[C@@]1(C)CC[C@@]34O[C@@]([H])(C(=O)C=C3[C@]1([H])CC2)C(C)(C)O4

> <INCHI_IDENTIFIER>
InChI=1S/C32H39NO3/c1-8-28(2,3)18-10-12-24-20(15-18)21-16-19-9-11-22-23-17-25(34)27-29(4,5)36-32(23,35-27)14-13-30(22,6)31(19,7)26(21)33-24/h8,10,12,15,17,19,22,27,33H,1,9,11,13-14,16H2,2-7H3/t19-,22-,27-,30-,31+,32-/m0/s1

> <INCHI_KEY>
GKYRSDPAEHYGMZ-HVRDIXFZSA-N

> <FORMULA>
C32H39NO3

> <MOLECULAR_WEIGHT>
485.668

> <EXACT_MASS>
485.29299412

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.69774393957537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,5S,16S,19R,23R)-4,5,24,24-tetramethyl-11-(2-methylbut-3-en-2-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.0^{1,20}.0^{4,19}.0^{5,16}.0^{6,14}.0^{8,13}]hexacosa-6(14),8(13),9,11,20-pentaen-22-one

> <ALOGPS_LOGP>
6.84

> <JCHEM_LOGP>
7.055430579666667

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.241274575023297

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.494936715764197

> <JCHEM_PKA_STRONGEST_BASIC>
-4.139739932429583

> <JCHEM_POLAR_SURFACE_AREA>
51.32000000000001

> <JCHEM_REFRACTIVITY>
143.22099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,5S,16S,19R,23R)-4,5,24,24-tetramethyl-11-(2-methylbut-3-en-2-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.0^{1,20}.0^{4,19}.0^{5,16}.0^{6,14}.0^{8,13}]hexacosa-6(14),8(13),9,11,20-pentaen-22-one

> <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      19.521   1.179   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.375   2.060   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.464  -0.882   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.365   1.950   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.560   3.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.709   1.389   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.342   1.405   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.390   0.133   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.253  -2.654   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.108   2.547   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.782  -2.198   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.637   3.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.249   1.867   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.764   2.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.318  -0.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.917  -1.748   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.892  -1.458   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.449   1.045   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.383  -1.608   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.847   0.455   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.524  -0.333   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.441  -0.696   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.955  -0.232   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.507   1.957   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.350  -1.047   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.366   0.682   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.913   0.512   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.919   0.589   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.895   2.127   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.572   0.350   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.043  -0.106   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.512   1.353   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      10.973   2.097   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0       1.268  -2.143   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.250   0.868   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.442   2.647   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0       7.912  -1.152   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.310  -1.741   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.388   0.294   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2   28                                                            
CONECT    3   28                                                            
CONECT    4   29                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7   31                                                            
CONECT    8    1   28                                                       
CONECT    9   11   19                                                       
CONECT   10   12   18                                                       
CONECT   11    9   22                                                       
CONECT   12   10   24                                                       
CONECT   13   14   30                                                       
CONECT   14   13   32                                                       
CONECT   15   18   20                                                       
CONECT   16   19   21                                                       
CONECT   17   23   25                                                       
CONECT   18   10   15   28                                                  
CONECT   19    9   16   31   37                                             
CONECT   20   15   21   24                                                  
CONECT   21   16   20   26                                                  
CONECT   22   11   23   30   38                                             
CONECT   23   17   22   32                                                  
CONECT   24   12   20   33                                                  
CONECT   25   17   27   34                                                  
CONECT   26   21   31   33                                                  
CONECT   27   25   29   35   39                                             
CONECT   28    2    3    8   18                                             
CONECT   29    4    5   27   36                                             
CONECT   30    6   13   22   31                                             
CONECT   31    7   19   26   30                                             
CONECT   32   14   23   35   36                                             
CONECT   33   24   26                                                       
CONECT   34   25                                                            
CONECT   35   27   32                                                       
CONECT   36   29   32                                                       
CONECT   37   19                                                            
CONECT   38   22                                                            
CONECT   39   27                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   90    0
END

Synonyms

Value	Source
(2R,4BR,6AS,12BS,12CS,14as)-4b-deoxy-b-aflatrem	Generator
(2R,4BR,6AS,12BS,12CS,14as)-4b-deoxy-β-aflatrem	Generator

Molecular Formula

C₃₂H₃₉NO₃

Average Mass

485.668

Monoisotopic Mass

485.29299412

IUPAC Name

(1S,4S,5S,16S,19R,23R)-4,5,24,24-tetramethyl-11-(2-methylbut-3-en-2-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.0^{1,20}.0^{4,19}.0^{5,16}.0^{6,14}.0^{8,13}]hexacosa-6(14),8(13),9,11,20-pentaen-22-one

Traditional Name

(1S,4S,5S,16S,19R,23R)-4,5,24,24-tetramethyl-11-(2-methylbut-3-en-2-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.0^{1,20}.0^{4,19}.0^{5,16}.0^{6,14}.0^{8,13}]hexacosa-6(14),8(13),9,11,20-pentaen-22-one

CAS Registry Number

Not Available

SMILES

[H][C@]12CC3=C(NC4=C3C=C(C=C4)C(C)(C)C=C)[C@]1(C)[C@@]1(C)CC[C@@]34O[C@@]([H])(C(=O)C=C3[C@]1([H])CC2)C(C)(C)O4

InChI Identifier

InChI=1S/C32H39NO3/c1-8-28(2,3)18-10-12-24-20(15-18)21-16-19-9-11-22-23-17-25(34)27-29(4,5)36-32(23,35-27)14-13-30(22,6)31(19,7)26(21)33-24/h8,10,12,15,17,19,22,27,33H,1,9,11,13-14,16H2,2-7H3/t19-,22-,27-,30-,31+,32-/m0/s1

InChI Key

GKYRSDPAEHYGMZ-HVRDIXFZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
3-alkylindole
Naphthalene
Indole or derivatives
Indole
Ketal
Dihydropyranone
Benzenoid
Pyran
Heteroaromatic compound
Pyrrole
Meta-dioxolane
Ketone
Oxacycle
Azacycle
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.7e-05 g/L	ALOGPS
logP	6.84	ALOGPS
logP	7.06	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	16.49	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.32 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	143.22 m³·mol⁻¹	ChemAxon
Polarizability	57.7 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum

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

34981553

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585245

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 (2R,4bR,6aS,12bS,12cS,14aS)-4b-deoxy-Î²-aflatrem (MMDBc0008246)

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