MiMeDB: Showing metabocard for Spiruchostatin B (MMDBc0013102)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:28:54 UTC

Update Date

2025-10-07 16:06:05 UTC

Metabolite ID

MMDBc0013102

Metabolite Identification

Common Name

Spiruchostatin B

Description

Spiruchostatin B is a potent histone deacetylase (HDAC) inhibitor, belonging to the class of natural product metabolites. Its pharmacological effects extend beyond HDAC inhibition, as it is also known to generate intracellular reactive oxygen species (ROS), particularly hydrogen peroxide (H2O2) (PMID:27108737 ). Spiruchostatin B, along with its analog Spiruchostatin A, shows promise for the chemotherapy of leukemia, although the precise mechanisms underlying their effects remain to be fully elucidated (PMID:25078973 ). The identification and characterization of the spiruchostatin biosynthetic gene cluster have facilitated efforts to enhance production yields through the overexpression of transcriptional activators (PMID:24973954 ). Notably, studies have demonstrated that the B cell leukemia cell line NALM-6 exhibits the highest susceptibility to Spiruchostatin B, implicating p21waf1/cip1 expression in the compound's cytotoxic effects on these cells (PMID:22211246 ; PMID:22684370 ). Additionally, the total synthesis of Spiruchostatin B has been achieved using automated synthesizers, marking a significant advancement in the availability of this compound for further research (PMID:21445425 ).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152106282D          

 40 41  0  0  1  0            999 V2000
    5.5582   -1.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400    2.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364   -1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422   -1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -1.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964   -0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    0.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627   -1.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885   -1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295   -2.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423    1.6160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3526    0.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810   -0.1142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7580   -2.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757    1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077   -1.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805   -0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    1.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307    0.7283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526   -0.6978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913   -3.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732    2.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539   -1.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649    2.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263   -1.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -0.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029   -1.2298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -1.0169    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753   -1.6217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -0.0783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512   -2.4233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445    0.8150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627    0.5617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7282    0.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121   -2.7009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937   -2.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  1  0  0  0  0
 13  3  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 13  1  0  0  0  0
 22 17  2  0  0  0  0
 23 15  1  0  0  0  0
 23 20  2  0  0  0  0
 24 19  1  4  0  0  0
 24 21  2  0  0  0  0
 25 16  1  0  0  0  0
 17 26  1  4  0  0  0
 27 18  2  0  0  0  0
 20 28  1  4  0  0  0
 29 21  1  0  0  0  0
 30 14  1  0  0  0  0
 30 18  1  0  0  0  0
 31  8  1  0  0  0  0
 32 11  1  0  0  0  0
 32 31  1  0  0  0  0
 33  5  1  0  0  0  0
 34  7  1  0  0  0  0
 35 12  1  0  0  0  0
 13 36  1  1  0  0  0
 37 14  1  0  0  0  0
 15 38  1  6  0  0  0
 39 16  1  0  0  0  0
 40 19  1  0  0  0  0
M  END


  Mrv1652305152106282D          

 40 41  0  0  1  0            999 V2000
    5.5582   -1.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400    2.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364   -1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422   -1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -1.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964   -0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    0.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627   -1.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885   -1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295   -2.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423    1.6160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3526    0.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810   -0.1142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7580   -2.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757    1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077   -1.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805   -0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    1.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307    0.7283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526   -0.6978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913   -3.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732    2.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539   -1.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649    2.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263   -1.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -0.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029   -1.2298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -1.0169    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753   -1.6217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -0.0783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512   -2.4233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445    0.8150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627    0.5617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7282    0.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121   -2.7009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937   -2.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  1  0  0  0  0
 13  3  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 13  1  0  0  0  0
 22 17  2  0  0  0  0
 23 15  1  0  0  0  0
 23 20  2  0  0  0  0
 24 19  1  4  0  0  0
 24 21  2  0  0  0  0
 25 16  1  0  0  0  0
 17 26  1  4  0  0  0
 27 18  2  0  0  0  0
 20 28  1  4  0  0  0
 29 21  1  0  0  0  0
 30 14  1  0  0  0  0
 30 18  1  0  0  0  0
 31  8  1  0  0  0  0
 32 11  1  0  0  0  0
 32 31  1  0  0  0  0
 33  5  1  0  0  0  0
 34  7  1  0  0  0  0
 35 12  1  0  0  0  0
 13 36  1  1  0  0  0
 37 14  1  0  0  0  0
 15 38  1  6  0  0  0
 39 16  1  0  0  0  0
 40 19  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0013102

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C1=C([H])\C2([H])CC(O)=N[C@]([H])(C)C(O)=N[C@]([H])(CSSCC1)C(O)=NC([H])(C([H])(C)CC)C([H])(O)CC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C21H33N3O6S2/c1-4-12(2)19-16(25)10-18(27)30-14-7-5-6-8-31-32-11-15(21(29)24-19)23-20(28)13(3)22-17(26)9-14/h5,7,12-16,19,25H,4,6,8-11H2,1-3H3,(H,22,26)(H,23,28)(H,24,29)/b7-5-/t12?,13-,14?,15-,16?,19?/m1/s1

> <INCHI_KEY>
MJHZJODQLYCXHE-JITRVDHBSA-N

> <FORMULA>
C21H33N3O6S2

> <MOLECULAR_WEIGHT>
487.63

> <EXACT_MASS>
487.181078143

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.127238586366545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9S,15E,20R)-6-(butan-2-yl)-5,8,18,21-tetrahydroxy-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docosa-7,15,18,21-tetraen-3-one

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
-5.1923893855608485

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-6.597572446467603

> <JCHEM_PKA_STRONGEST_ACIDIC>
-9.85121294010467

> <JCHEM_PKA_STRONGEST_BASIC>
15.728136220876781

> <JCHEM_POLAR_SURFACE_AREA>
144.3

> <JCHEM_REFRACTIVITY>
126.45299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S,15E,20R)-5,8,18,21-tetrahydroxy-20-methyl-6-(sec-butyl)-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docosa-7,15,18,21-tetraen-3-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      10.375  -3.730   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.736  -5.317   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.928   4.512   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.028  -2.984   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.452  -2.321   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.774  -3.317   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.553  -0.752   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.375  -3.157   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.609   1.841   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.664  -3.473   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.258  -1.968   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.708  -3.777   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.559   3.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.658   0.265   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.431  -0.213   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.148  -4.083   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.448   3.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.752  -1.953   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.361  -3.031   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.012   2.439   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.364  -1.323   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       3.007   3.181   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       7.151   1.360   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       6.632  -1.302   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       5.397  -5.603   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.697   4.500   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.407  -2.703   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.841   3.737   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.756  -1.982   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.021  -0.542   0.000  0.00  0.00           O+0
HETATM   31  S   UNK     0       3.925  -2.296   0.000  0.00  0.00           S+0
HETATM   32  S   UNK     0       5.499  -1.898   0.000  0.00  0.00           S+0
HETATM   33  H   UNK     0      -1.821  -3.027   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.969  -0.146   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       9.056  -4.523   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.190   1.521   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.984   1.049   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       8.826   0.439   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.943  -5.042   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.522  -4.563   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4    1   12                                                       
CONECT    5    6    7   33                                                  
CONECT    6    5    8                                                       
CONECT    7    5   14   34                                                  
CONECT    8    6   31                                                       
CONECT    9   14   17                                                       
CONECT   10   16   18                                                       
CONECT   11   15   32                                                       
CONECT   12    2    4   19   35                                             
CONECT   13    3   20   22   36                                             
CONECT   14    7    9   30   37                                             
CONECT   15   11   21   23   38                                             
CONECT   16   10   19   25   39                                             
CONECT   17    9   22   26                                                  
CONECT   18   10   27   30                                                  
CONECT   19   12   16   24   40                                             
CONECT   20   13   23   28                                                  
CONECT   21   15   24   29                                                  
CONECT   22   13   17                                                       
CONECT   23   15   20                                                       
CONECT   24   19   21                                                       
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30   14   18                                                       
CONECT   31    8   32                                                       
CONECT   32   11   31                                                       
CONECT   33    5                                                            
CONECT   34    7                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   19                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

Synonyms

Value	Source
(1S,7E,9S,13S,14R,19R)-14-Sec-butyl-13-hydroxy-19-methyl-3,4-dithia-15,17,20-triazabicyclo(7.7.6)docos-7-ene-11,16,18,21-tetrone	MeSH

Molecular Formula

C₂₁H₃₃N₃O₆S₂

Average Mass

487.63

Monoisotopic Mass

487.181078143

IUPAC Name

(9S,15E,20R)-6-(butan-2-yl)-5,8,18,21-tetrahydroxy-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docosa-7,15,18,21-tetraen-3-one

Traditional Name

(9S,15E,20R)-5,8,18,21-tetrahydroxy-20-methyl-6-(sec-butyl)-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docosa-7,15,18,21-tetraen-3-one

CAS Registry Number

Not Available

SMILES

[H]\C1=C([H])\C2([H])CC(O)=N[C@]([H])(C)C(O)=N[C@]([H])(CSSCC1)C(O)=NC([H])(C([H])(C)CC)C([H])(O)CC(=O)O2

InChI Identifier

InChI=1S/C21H33N3O6S2/c1-4-12(2)19-16(25)10-18(27)30-14-7-5-6-8-31-32-11-15(21(29)24-19)23-20(28)13(3)22-17(26)9-14/h5,7,12-16,19,25H,4,6,8-11H2,1-3H3,(H,22,26)(H,23,28)(H,24,29)/b7-5-/t12?,13-,14?,15-,16?,19?/m1/s1

InChI Key

MJHZJODQLYCXHE-JITRVDHBSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	1.69	ALOGPS
logP	-5.2	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-9.9	ChemAxon
pKa (Strongest Basic)	15.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	144.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	126.45 m³·mol⁻¹	ChemAxon
Polarizability	49.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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	Proteobacteria	1	Human feces; Human	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101086062

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 Spiruchostatin B (MMDBc0013102)

MOL for #<Metabolite:0x00005560b15ea170>

3D MOL for #<Metabolite:0x00005560b15ea170>

3D SDF for #<Metabolite:0x00005560b15ea170>

3D-SDF for #<Metabolite:0x00005560b15ea170>

PDB for #<Metabolite:0x00005560b15ea170>

3D PDB for #<Metabolite:0x00005560b15ea170>

SMILES for #<Metabolite:0x00005560b15ea170>

INCHI for #<Metabolite:0x00005560b15ea170>

Structure for #<Metabolite:0x00005560b15ea170>

3D Structure for #<Metabolite:0x00005560b15ea170>