MiMeDB: Showing metabocard for Cereusitin A (MMDBc0023919)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 13:48:47 UTC

Update Date

2022-08-31 06:48:54 UTC

Metabolite ID

MMDBc0023919

Metabolite Identification

Common Name

Cereusitin A

Description

Cereusitin A belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Cereusitin A is a moderately basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152115482D          

 41 44  0  0  1  0            999 V2000
    1.2893    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266    2.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -3.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849   -3.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400   -2.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247   -3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798   -2.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380   -2.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571    0.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395   -0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210    0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385   -0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    2.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222   -2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    0.1993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3446   -0.3460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7419    1.4029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5406   -1.5496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3350    0.5273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6175   -0.6740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1631    1.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194   -1.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996    0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171   -1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817    1.0824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -1.2291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970    0.0862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -0.2329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    0.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -0.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    1.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399   -2.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598    1.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773   -1.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    1.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -1.1688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021    1.7234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    0.4248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989   -0.5715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18  8  1  1  0  0  0
 19  9  1  1  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 18  1  0  0  0  0
 26 22  2  0  0  0  0
 27 19  1  0  0  0  0
 27 23  2  0  0  0  0
 28 12  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29 13  1  0  0  0  0
 29 20  1  0  0  0  0
 29 25  1  0  0  0  0
 16 30  1  6  0  0  0
 17 31  1  6  0  0  0
 22 32  1  4  0  0  0
 23 33  1  4  0  0  0
 34 24  2  0  0  0  0
 35 25  2  0  0  0  0
 16 36  1  1  0  0  0
 17 37  1  1  0  0  0
 18 38  1  6  0  0  0
 19 39  1  6  0  0  0
 20 40  1  6  0  0  0
 21 41  1  6  0  0  0
M  END


  Mrv1652305152115482D          

 41 44  0  0  1  0            999 V2000
    1.2893    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266    2.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -3.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849   -3.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400   -2.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247   -3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798   -2.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380   -2.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571    0.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395   -0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210    0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385   -0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    2.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222   -2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    0.1993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3446   -0.3460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7419    1.4029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5406   -1.5496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3350    0.5273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6175   -0.6740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1631    1.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194   -1.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996    0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171   -1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817    1.0824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -1.2291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970    0.0862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -0.2329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    0.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -0.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    1.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399   -2.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598    1.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773   -1.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    1.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -1.1688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021    1.7234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    0.4248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989   -0.5715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18  8  1  1  0  0  0
 19  9  1  1  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 18  1  0  0  0  0
 26 22  2  0  0  0  0
 27 19  1  0  0  0  0
 27 23  2  0  0  0  0
 28 12  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29 13  1  0  0  0  0
 29 20  1  0  0  0  0
 29 25  1  0  0  0  0
 16 30  1  6  0  0  0
 17 31  1  6  0  0  0
 22 32  1  4  0  0  0
 23 33  1  4  0  0  0
 34 24  2  0  0  0  0
 35 25  2  0  0  0  0
 16 36  1  1  0  0  0
 17 37  1  1  0  0  0
 18 38  1  6  0  0  0
 19 39  1  6  0  0  0
 20 40  1  6  0  0  0
 21 41  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0023919

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(O)CN2C(=O)[C@]([H])(CC(C)C)N=C(O)[C@]3([H])C[C@@]([H])(O)CN3C(=O)[C@]([H])(CC3=CC=CC=C3)N=C(O)[C@]2([H])C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H34N4O6/c1-14(2)8-18-24(34)28-12-16(30)11-21(28)23(33)27-19(9-15-6-4-3-5-7-15)25(35)29-13-17(31)10-20(29)22(32)26-18/h3-7,14,16-21,30-31H,8-13H2,1-2H3,(H,26,32)(H,27,33)/t16-,17-,18+,19+,20+,21+/m1/s1

> <INCHI_KEY>
IIYSUNCOHRYFBU-OFELHODLSA-N

> <FORMULA>
C25H34N4O6

> <MOLECULAR_WEIGHT>
486.569

> <EXACT_MASS>
486.247834831

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
50.55701552442708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,8R,12S,15S,17R)-3-benzyl-5,8,14,17-tetrahydroxy-12-(2-methylpropyl)-1,4,10,13-tetraazatricyclo[13.3.0.0^{6,10}]octadeca-4,13-diene-2,11-dione

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-0.2653669635673388

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.272389501289119

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.504860878972797

> <JCHEM_PKA_STRONGEST_BASIC>
2.967450783499158

> <JCHEM_POLAR_SURFACE_AREA>
146.26000000000002

> <JCHEM_REFRACTIVITY>
126.53959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,8R,12S,15S,17R)-3-benzyl-5,8,14,17-tetrahydroxy-12-(2-methylpropyl)-1,4,10,13-tetraazatricyclo[13.3.0.0^{6,10}]octadeca-4,13-diene-2,11-dione

> <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       2.407   6.605   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.796   4.478   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.439  -6.215   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.212  -7.145   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.248  -4.687   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.793  -6.547   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.829  -4.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.443   4.147   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.818  -4.421   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.160   0.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.420  -1.128   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.452   1.168   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.192  -1.442   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.215   5.077   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.601  -5.019   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.771   0.372   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.510  -0.646   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.252   2.619   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.009  -2.893   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.625   0.984   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.886  -1.258   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.304   2.212   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.956  -2.486   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.479   1.689   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.219  -1.963   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.832   2.020   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       2.428  -2.294   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       4.288   0.161   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      -0.027  -0.435   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0       8.190   0.970   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.929  -1.244   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.294   3.631   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.554  -3.905   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.898   2.287   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.638  -2.561   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0       6.882   1.908   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.621  -2.182   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.671   3.217   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.237  -3.822   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.903   0.793   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.358  -1.067   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   15                                                       
CONECT    7    5   15                                                       
CONECT    8   14   18                                                       
CONECT    9   15   19                                                       
CONECT   10   17   20                                                       
CONECT   11   16   21                                                       
CONECT   12   16   28                                                       
CONECT   13   17   29                                                       
CONECT   14    1    2    8                                                  
CONECT   15    6    7    9                                                  
CONECT   16   11   12   30   36                                             
CONECT   17   10   13   31   37                                             
CONECT   18    8   24   26   38                                             
CONECT   19    9   25   27   39                                             
CONECT   20   10   22   29   40                                             
CONECT   21   11   23   28   41                                             
CONECT   22   20   26   32                                                  
CONECT   23   21   27   33                                                  
CONECT   24   18   28   34                                                  
CONECT   25   19   29   35                                                  
CONECT   26   18   22                                                       
CONECT   27   19   23                                                       
CONECT   28   12   21   24                                                  
CONECT   29   13   20   25                                                  
CONECT   30   16                                                            
CONECT   31   17                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35   25                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

Synonyms

Not Available

Molecular Formula

C₂₅H₃₄N₄O₆

Average Mass

486.569

Monoisotopic Mass

486.247834831

IUPAC Name

(3S,6S,8R,12S,15S,17R)-3-benzyl-5,8,14,17-tetrahydroxy-12-(2-methylpropyl)-1,4,10,13-tetraazatricyclo[13.3.0.0^{6,10}]octadeca-4,13-diene-2,11-dione

Traditional Name

(3S,6S,8R,12S,15S,17R)-3-benzyl-5,8,14,17-tetrahydroxy-12-(2-methylpropyl)-1,4,10,13-tetraazatricyclo[13.3.0.0^{6,10}]octadeca-4,13-diene-2,11-dione

CAS Registry Number

Not Available

SMILES

[H][C@]1(O)CN2C(=O)[C@]([H])(CC(C)C)N=C(O)[C@]3([H])C[C@@]([H])(O)CN3C(=O)[C@]([H])(CC3=CC=CC=C3)N=C(O)[C@]2([H])C1

InChI Identifier

InChI=1S/C25H34N4O6/c1-14(2)8-18-24(34)28-12-16(30)11-21(28)23(33)27-19(9-15-6-4-3-5-7-15)25(35)29-13-17(31)10-20(29)22(32)26-18/h3-7,14,16-21,30-31H,8-13H2,1-2H3,(H,26,32)(H,27,33)/t16-,17-,18+,19+,20+,21+/m1/s1

InChI Key

IIYSUNCOHRYFBU-OFELHODLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	0.13 g/L	ALOGPS
logP	0.03	ALOGPS
logP	-0.27	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.5	ChemAxon
pKa (Strongest Basic)	2.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	146.26 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	126.54 m³·mol⁻¹	ChemAxon
Polarizability	50.56 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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_3_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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	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
Bacteria	Firmicutes	1	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

61360273

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132494419

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 Cereusitin A (MMDBc0023919)

MOL for #<Metabolite:0x00007fecad3db930>

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3D Structure for #<Metabolite:0x00007fecad3db930>