MiMeDB: Showing metabocard for Schizine B (MMDBc0014602)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 05:36:08 UTC

Update Date

2022-08-31 06:37:52 UTC

Metabolite ID

MMDBc0014602

Metabolite Identification

Common Name

Schizine B

Description

Schizine B belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review very few articles have been published on Schizine B.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152107362D          

 38 44  0  0  1  0            999 V2000
    2.5677   -1.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080   -1.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5371    5.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    5.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    5.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8772    5.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356   -0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275    3.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940   -0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    3.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    3.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    4.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907    4.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941    2.3616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8274    0.7129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3662   -0.0536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7024    1.2118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2093    1.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5913    1.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345    1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634   -0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    0.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9739    3.7936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635    1.9783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    2.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339    1.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527    2.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579    1.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297    2.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246    0.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328   -0.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    0.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097    2.8488    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
  8  7  1  0  0  0  0
 13  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15  5  2  0  0  0  0
 15 14  1  0  0  0  0
 16  6  2  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  1  0  0  0
 18 10  1  0  0  0  0
 19  8  1  0  0  0  0
 20 13  1  0  0  0  0
 21 18  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 10  1  0  0  0  0
 25 19  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
 26 24  1  6  0  0  0
 27 11  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 28 21  2  0  0  0  0
 29 22  2  0  0  0  0
 30 24  2  0  0  0  0
 31 12  1  0  0  0  0
 31 23  1  0  0  0  0
 32 18  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 33 24  1  0  0  0  0
 17 34  1  6  0  0  0
 18 35  1  6  0  0  0
 19 36  1  1  0  0  0
 20 37  1  1  0  0  0
 38 23  1  0  0  0  0
M  END


  Mrv1652305152107362D          

 38 44  0  0  1  0            999 V2000
    2.5677   -1.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080   -1.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5371    5.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    5.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    5.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8772    5.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356   -0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275    3.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940   -0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    3.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    3.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    4.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907    4.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941    2.3616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8274    0.7129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3662   -0.0536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7024    1.2118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2093    1.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5913    1.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345    1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634   -0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    0.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9739    3.7936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635    1.9783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    2.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339    1.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527    2.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579    1.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297    2.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246    0.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328   -0.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    0.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097    2.8488    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
  8  7  1  0  0  0  0
 13  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15  5  2  0  0  0  0
 15 14  1  0  0  0  0
 16  6  2  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  1  0  0  0
 18 10  1  0  0  0  0
 19  8  1  0  0  0  0
 20 13  1  0  0  0  0
 21 18  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 10  1  0  0  0  0
 25 19  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
 26 24  1  6  0  0  0
 27 11  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 28 21  2  0  0  0  0
 29 22  2  0  0  0  0
 30 24  2  0  0  0  0
 31 12  1  0  0  0  0
 31 23  1  0  0  0  0
 32 18  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 33 24  1  0  0  0  0
 17 34  1  6  0  0  0
 18 35  1  6  0  0  0
 19 36  1  1  0  0  0
 20 37  1  1  0  0  0
 38 23  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0014602

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C12OCC3=CC[C@]4([H])[C@](C(=O)O1)(C1=N[C@@]([H])(CC5=CNC6=CC=CC=C56)C(=O)O[C@@]1([H])CC4(C)C)[C@@]23[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H26N2O5/c1-25(2)10-18-21(26-19(25)8-7-13-12-31-23(20(13)26)33-24(26)30)28-17(22(29)32-18)9-14-11-27-16-6-4-3-5-15(14)16/h3-7,11,17-20,23,27H,8-10,12H2,1-2H3/t17-,18-,19-,20+,23?,26+/m0/s1

> <INCHI_KEY>
KJGOXXYRSAWVEF-LNXYMLJESA-N

> <FORMULA>
C26H26N2O5

> <MOLECULAR_WEIGHT>
446.503

> <EXACT_MASS>
446.184171945

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.26216019190049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,7S,10S,19S)-4-[(1H-indol-3-yl)methyl]-9,9-dimethyl-6,15,17-trioxa-3-azapentacyclo[11.5.1.0^{1,10}.0^{2,7}.0^{16,19}]nonadeca-2,12-diene-5,18-dione

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.786525568666667

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.138513638890146

> <JCHEM_PKA_STRONGEST_BASIC>
1.8374432818501583

> <JCHEM_POLAR_SURFACE_AREA>
89.98

> <JCHEM_REFRACTIVITY>
118.90639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,7S,10S,19S)-4-(1H-indol-3-ylmethyl)-9,9-dimethyl-6,15,17-trioxa-3-azapentacyclo[11.5.1.0^{1,10}.0^{2,7}.0^{16,19}]nonadeca-2,12-diene-5,18-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       4.793  -2.142   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.815  -2.062   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.603  10.816   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.121  11.075   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.068   9.371   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.104   9.889   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.115   0.008   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.187  -0.815   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.465   5.947   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.215  -0.208   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.209   5.980   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.154   2.623   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.053   1.547   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.828   6.662   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.051   8.186   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.569   8.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.402   4.408   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.278   1.331   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.550  -0.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.311   2.262   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.124   1.994   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.704   3.585   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.052   3.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.798   2.422   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.852  -0.923   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.613   1.439   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       9.285   7.081   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       4.039   3.693   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0       8.068   4.300   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.290   2.041   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.472   4.003   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.641   2.046   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.229   3.853   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0       6.766   5.124   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.579   0.507   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.488  -1.639   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.249   0.723   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.138   5.318   0.000  0.00  0.00           H+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   15                                                       
CONECT    6    4   16                                                       
CONECT    7    8   13                                                       
CONECT    8    7   19                                                       
CONECT    9   14   17                                                       
CONECT   10   18   25                                                       
CONECT   11   14   27                                                       
CONECT   12   13   31                                                       
CONECT   13    7   12   20                                                  
CONECT   14    9   11   15                                                  
CONECT   15    5   14   16                                                  
CONECT   16    6   15   27                                                  
CONECT   17    9   22   28   34                                             
CONECT   18   10   21   32   35                                             
CONECT   19    8   25   26   36                                             
CONECT   20   13   23   26   37                                             
CONECT   21   18   26   28                                                  
CONECT   22   17   29   32                                                  
CONECT   23   20   31   33   38                                             
CONECT   24   26   30   33                                                  
CONECT   25    1    2   10   19                                             
CONECT   26   19   20   21   24                                             
CONECT   27   11   16                                                       
CONECT   28   17   21                                                       
CONECT   29   22                                                            
CONECT   30   24                                                            
CONECT   31   12   23                                                       
CONECT   32   18   22                                                       
CONECT   33   23   24                                                       
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37   20                                                            
CONECT   38   23                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

Synonyms

Not Available

Molecular Formula

C₂₆H₂₆N₂O₅

Average Mass

446.503

Monoisotopic Mass

446.184171945

IUPAC Name

(1R,4S,7S,10S,19S)-4-[(1H-indol-3-yl)methyl]-9,9-dimethyl-6,15,17-trioxa-3-azapentacyclo[11.5.1.0^{1,10}.0^{2,7}.0^{16,19}]nonadeca-2,12-diene-5,18-dione

Traditional Name

(1R,4S,7S,10S,19S)-4-(1H-indol-3-ylmethyl)-9,9-dimethyl-6,15,17-trioxa-3-azapentacyclo[11.5.1.0^{1,10}.0^{2,7}.0^{16,19}]nonadeca-2,12-diene-5,18-dione

CAS Registry Number

Not Available

SMILES

[H]C12OCC3=CC[C@]4([H])[C@](C(=O)O1)(C1=N[C@@]([H])(CC5=CNC6=CC=CC=C56)C(=O)O[C@@]1([H])CC4(C)C)[C@@]23[H]

InChI Identifier

InChI=1S/C26H26N2O5/c1-25(2)10-18-21(26-19(25)8-7-13-12-31-23(20(13)26)33-24(26)30)28-17(22(29)32-18)9-14-11-27-16-6-4-3-5-15(14)16/h3-7,11,17-20,23,27H,8-10,12H2,1-2H3/t17-,18-,19-,20+,23?,26+/m0/s1

InChI Key

KJGOXXYRSAWVEF-LNXYMLJESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

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 acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
3-alkylindole
Indole
Indole or derivatives
Furofuran
Para-oxazine
Dicarboxylic acid or derivatives
Gamma butyrolactone
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Tetrahydrofuran
Lactone
Ketimine
Carboxylic acid ester
Propargyl-type 1,3-dipolar organic compound
Azacycle
Acetal
Organic 1,3-dipolar compound
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Imine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
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	0.012 g/L	ALOGPS
logP	3.84	ALOGPS
logP	3.79	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	16.14	ChemAxon
pKa (Strongest Basic)	1.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.98 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	118.91 m³·mol⁻¹	ChemAxon
Polarizability	45.26 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

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	Basidiomycota	1	Human feces	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

58859713

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122179283

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 Schizine B (MMDBc0014602)

MOL for #<Metabolite:0x00007fec89603510>

3D MOL for #<Metabolite:0x00007fec89603510>

3D SDF for #<Metabolite:0x00007fec89603510>

3D-SDF for #<Metabolite:0x00007fec89603510>

PDB for #<Metabolite:0x00007fec89603510>

3D PDB for #<Metabolite:0x00007fec89603510>

SMILES for #<Metabolite:0x00007fec89603510>

INCHI for #<Metabolite:0x00007fec89603510>

Structure for #<Metabolite:0x00007fec89603510>

3D Structure for #<Metabolite:0x00007fec89603510>