MiMeDB: Showing metabocard for Malformin B1a (MMDBc0007636)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 00:44:41 UTC

Update Date

2025-10-07 16:05:22 UTC

Metabolite ID

MMDBc0007636

Metabolite Identification

Common Name

Malformin B1a

Description

Malformin B1a is a cyclic peptide belonging to the class of natural products. There is limited literature available on this metabolite, making it challenging to fully understand its biological significance and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152102442D          

 41 42  0  0  1  0            999 V2000
    6.7099    5.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9009    0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6239   -0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4094   -1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0270   -2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407    3.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4097    4.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7071    0.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    2.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089    0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0773    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138   -1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251    3.6675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8835    0.9355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3486    1.9687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2325   -0.0196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4050   -0.8684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6248    2.8990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7593    1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970    1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1423   -0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    3.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6653    0.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    0.5288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    2.8241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5809   -0.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3141    2.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312    2.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763    1.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590   -1.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6576   -1.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7725    3.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    1.4684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    0.6448    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2253    4.4359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0599    0.9835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    1.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925   -0.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -0.0702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246    2.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  1  0  0  0
 13  7  1  0  0  0  0
 14  8  1  6  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 12  1  1  0  0  0
 18 13  1  1  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 14  1  0  0  0  0
 24 22  2  0  0  0  0
 25 16  1  0  0  0  0
 25 20  2  0  0  0  0
 26 15  1  0  0  0  0
 26 23  2  0  0  0  0
 27 17  1  0  0  0  0
 27 21  2  0  0  0  0
 28 18  1  0  0  0  0
 28 19  2  0  0  0  0
 19 29  1  4  0  0  0
 20 30  1  4  0  0  0
 21 31  1  4  0  0  0
 22 32  1  4  0  0  0
 23 33  1  4  0  0  0
 34  9  1  0  0  0  0
 35 10  1  0  0  0  0
 35 34  1  0  0  0  0
 13 36  1  6  0  0  0
 14 37  1  6  0  0  0
 15 38  1  6  0  0  0
 16 39  1  6  0  0  0
 17 40  1  1  0  0  0
 18 41  1  1  0  0  0
M  END


  Mrv1652305152102442D          

 41 42  0  0  1  0            999 V2000
    6.7099    5.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9009    0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6239   -0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4094   -1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0270   -2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407    3.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4097    4.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7071    0.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    2.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089    0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0773    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138   -1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251    3.6675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8835    0.9355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3486    1.9687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2325   -0.0196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4050   -0.8684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6248    2.8990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7593    1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970    1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1423   -0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    3.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6653    0.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    0.5288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    2.8241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5809   -0.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3141    2.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312    2.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763    1.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590   -1.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6576   -1.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7725    3.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    1.4684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    0.6448    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2253    4.4359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0599    0.9835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    1.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925   -0.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -0.0702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246    2.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  1  0  0  0
 13  7  1  0  0  0  0
 14  8  1  6  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 12  1  1  0  0  0
 18 13  1  1  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 14  1  0  0  0  0
 24 22  2  0  0  0  0
 25 16  1  0  0  0  0
 25 20  2  0  0  0  0
 26 15  1  0  0  0  0
 26 23  2  0  0  0  0
 27 17  1  0  0  0  0
 27 21  2  0  0  0  0
 28 18  1  0  0  0  0
 28 19  2  0  0  0  0
 19 29  1  4  0  0  0
 20 30  1  4  0  0  0
 21 31  1  4  0  0  0
 22 32  1  4  0  0  0
 23 33  1  4  0  0  0
 34  9  1  0  0  0  0
 35 10  1  0  0  0  0
 35 34  1  0  0  0  0
 13 36  1  6  0  0  0
 14 37  1  6  0  0  0
 15 38  1  6  0  0  0
 16 39  1  6  0  0  0
 17 40  1  1  0  0  0
 18 41  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0007636

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(CC)[C@]1([H])N=C(O)[C@@]([H])(CC(C)C)N=C(O)[C@@]([H])(N=C(O)[C@@]2([H])CSSC[C@@]([H])(N=C1O)C(O)=N2)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H39N5O5S2/c1-7-13(6)18-23(33)26-15-9-34-35-10-16(25-20(15)30)21(31)27-17(12(4)5)22(32)24-14(8-11(2)3)19(29)28-18/h11-18H,7-10H2,1-6H3,(H,24,32)(H,25,30)(H,26,33)(H,27,31)(H,28,29)/t13-,14-,15-,16-,17+,18+/m1/s1

> <INCHI_KEY>
RNCGDQLZIATDOU-WJQMWINMSA-N

> <FORMULA>
C23H39N5O5S2

> <MOLECULAR_WEIGHT>
529.72

> <EXACT_MASS>
529.239261724

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
55.4187405035249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,7R,10S,13S)-4-[(2R)-butan-2-yl]-7-(2-methylpropyl)-10-(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentaazabicyclo[11.4.2]nonadeca-2,5,8,11,18-pentaene-3,6,9,12,18-pentol

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
0.28334831083901474

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.1380707998471031

> <JCHEM_PKA_STRONGEST_ACIDIC>
-8.864183934262694

> <JCHEM_PKA_STRONGEST_BASIC>
13.799076360354864

> <JCHEM_POLAR_SURFACE_AREA>
162.95

> <JCHEM_REFRACTIVITY>
139.2385

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,7R,10S,13S)-4-[(2R)-butan-2-yl]-10-isopropyl-7-(2-methylpropyl)-15,16-dithia-2,5,8,11,19-pentaazabicyclo[11.4.2]nonadeca-2,5,8,11,18-pentaene-3,6,9,12,18-pentol

> <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      12.525   9.483   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.482   0.190   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.098  -1.006   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.831  -3.518   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.250  -4.193   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.449   7.078   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.965   8.048   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.253   1.656   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.580   3.765   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.363   0.053   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.944   0.280   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.346  -3.111   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.927   6.846   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.716   1.746   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.117   3.675   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.901  -0.037   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.956  -1.621   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.366   5.412   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.484   3.269   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.141   2.524   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.983  -1.132   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.332  -0.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.847   5.661   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      14.308   0.261   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       9.051   0.987   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       9.357   5.272   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      10.418  -1.692   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      13.653   4.565   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      15.925   3.812   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.596   3.030   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.137  -2.419   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      14.294  -2.133   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.775   7.200   0.000  0.00  0.00           O+0
HETATM   34  S   UNK     0       5.429   2.741   0.000  0.00  0.00           S+0
HETATM   35  S   UNK     0       5.340   1.204   0.000  0.00  0.00           S+0
HETATM   36  H   UNK     0      13.487   8.280   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      13.178   1.836   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.446   2.289   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.266  -1.440   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      11.566  -0.131   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      11.806   3.977   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   11                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5   12                                                            
CONECT    6   13                                                            
CONECT    7    1   13                                                       
CONECT    8   11   14                                                       
CONECT    9   15   34                                                       
CONECT   10   16   35                                                       
CONECT   11    2    3    8                                                  
CONECT   12    4    5   17                                                  
CONECT   13    6    7   18   36                                             
CONECT   14    8   19   24   37                                             
CONECT   15    9   20   26   38                                             
CONECT   16   10   21   25   39                                             
CONECT   17   12   22   27   40                                             
CONECT   18   13   23   28   41                                             
CONECT   19   14   28   29                                                  
CONECT   20   15   25   30                                                  
CONECT   21   16   27   31                                                  
CONECT   22   17   24   32                                                  
CONECT   23   18   26   33                                                  
CONECT   24   14   22                                                       
CONECT   25   16   20                                                       
CONECT   26   15   23                                                       
CONECT   27   17   21                                                       
CONECT   28   18   19                                                       
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34    9   35                                                       
CONECT   35   10   34                                                       
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

Synonyms

Not Available

Molecular Formula

C₂₃H₃₉N₅O₅S₂

Average Mass

529.72

Monoisotopic Mass

529.239261724

IUPAC Name

(1S,4S,7R,10S,13S)-4-[(2R)-butan-2-yl]-7-(2-methylpropyl)-10-(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentaazabicyclo[11.4.2]nonadeca-2,5,8,11,18-pentaene-3,6,9,12,18-pentol

Traditional Name

(1S,4S,7R,10S,13S)-4-[(2R)-butan-2-yl]-10-isopropyl-7-(2-methylpropyl)-15,16-dithia-2,5,8,11,19-pentaazabicyclo[11.4.2]nonadeca-2,5,8,11,18-pentaene-3,6,9,12,18-pentol

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CC)[C@]1([H])N=C(O)[C@@]([H])(CC(C)C)N=C(O)[C@@]([H])(N=C(O)[C@@]2([H])CSSC[C@@]([H])(N=C1O)C(O)=N2)C(C)C

InChI Identifier

InChI=1S/C23H39N5O5S2/c1-7-13(6)18-23(33)26-15-9-34-35-10-16(25-20(15)30)21(31)27-17(12(4)5)22(32)24-14(8-11(2)3)19(29)28-18/h11-18H,7-10H2,1-6H3,(H,24,32)(H,25,30)(H,26,33)(H,27,31)(H,28,29)/t13-,14-,15-,16-,17+,18+/m1/s1

InChI Key

RNCGDQLZIATDOU-WJQMWINMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Carboxamide group
Lactam
Secondary carboxylic acid amide
Organic disulfide
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.072 g/L	ALOGPS
logP	2.64	ALOGPS
logP	0.28	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	-8.9	ChemAxon
pKa (Strongest Basic)	13.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.95 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	139.24 m³·mol⁻¹	ChemAxon
Polarizability	55.42 Å³	ChemAxon
Number of Rings	2	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	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (void)	2025-10-23	86.3
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	59.4
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	570.2
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	470.5
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	526.9
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	154.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	2481.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	79.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	310.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	343.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	105.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	143.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	164.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	8.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	133.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	114.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	369.4
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1518.0
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1040.3

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Malformin B1a_TMS_1	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O)C(O)=N2	standard non polar	2025-10-23	1666.23
Gas Chromatography	Malformin B1a_TMS_2	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O)C(O)=N2	standard non polar	2025-10-23	1476.51
Gas Chromatography	Malformin B1a_TMS_3	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O)C(O)=N2	standard non polar	2025-10-23	2253.22
Gas Chromatography	Malformin B1a_TMS_4	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O)=N2	standard non polar	2025-10-23	1002.47
Gas Chromatography	Malformin B1a_TMS_5	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O)C(O[Si](C)(C)C)=N2	standard non polar	2025-10-23	1451.82
Gas Chromatography	Malformin B1a_TMS_6	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O)C(O)=N2	standard non polar	2025-10-23	1039.82
Gas Chromatography	Malformin B1a_TMS_7	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O)C(O)=N2	standard non polar	2025-10-23	2121.62
Gas Chromatography	Malformin B1a_TMS_8	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O)=N2	standard non polar	2025-10-23	2862.82
Gas Chromatography	Malformin B1a_TMS_9	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O)C(O[Si](C)(C)C)=N2	standard non polar	2025-10-23	1912.93
Gas Chromatography	Malformin B1a_TMS_10	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O)C(O)=N2	standard non polar	2025-10-23	729.777
Gas Chromatography	Malformin B1a_TMS_11	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O)=N2	standard non polar	2025-10-23	2608.07
Gas Chromatography	Malformin B1a_TMS_12	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O)C(O[Si](C)(C)C)=N2	standard non polar	2025-10-23	2777.35
Gas Chromatography	Malformin B1a_TMS_13	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O)=N2	standard non polar	2025-10-23	1253.39
Gas Chromatography	Malformin B1a_TMS_14	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O)C(O[Si](C)(C)C)=N2	standard non polar	2025-10-23	1898.31
Gas Chromatography	Malformin B1a_TMS_15	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=N2	standard non polar	2025-10-23	-455.088
Gas Chromatography	Malformin B1a_TMS_16	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O)C(O)=N2	standard non polar	2025-10-23	886.574
Gas Chromatography	Malformin B1a_TMS_17	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O)=N2	standard non polar	2025-10-23	1466.05
Gas Chromatography	Malformin B1a_TMS_18	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O)C(O[Si](C)(C)C)=N2	standard non polar	2025-10-23	2417.58
Gas Chromatography	Malformin B1a_TMS_19	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O)=N2	standard non polar	2025-10-23	1991.68
Gas Chromatography	Malformin B1a_TMS_20	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O)C(O[Si](C)(C)C)=N2	standard non polar	2025-10-23	1007.75
Gas Chromatography	Malformin B1a_TMS_21	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=N2	standard non polar	2025-10-23	1531.12
Gas Chromatography	Malformin B1a_TMS_22	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O)=N2	standard non polar	2025-10-23	1630.01
Gas Chromatography	Malformin B1a_TMS_23	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O)C(O[Si](C)(C)C)=N2	standard non polar	2025-10-23	1528.26
Gas Chromatography	Malformin B1a_TMS_24	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=N2	standard non polar	2025-10-23	2490.81
Gas Chromatography	Malformin B1a_TMS_25	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=N2	standard non polar	2025-10-23	3275.58
Gas Chromatography	Malformin B1a_TMS_26	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O)=N2	standard non polar	2025-10-23	1517.36
Gas Chromatography	Malformin B1a_TMS_27	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O)C(O[Si](C)(C)C)=N2	standard non polar	2025-10-23	1574.62
Gas Chromatography	Malformin B1a_TMS_28	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=N2	standard non polar	2025-10-23	2545.07
Gas Chromatography	Malformin B1a_TMS_29	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=N2	standard non polar	2025-10-23	2802.18
Gas Chromatography	Malformin B1a_TMS_30	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=N2	standard non polar	2025-10-23	1834.87
Gas Chromatography	Malformin B1a_TMS_31	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=N2	standard non polar	2025-10-23	1983.4
Gas Chromatography	Malformin B1a_TMS_1	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O)C(O)=N2	standard polar	2025-10-23	2479.53
Gas Chromatography	Malformin B1a_TMS_2	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O)C(O)=N2	standard polar	2025-10-23	1747.05
Gas Chromatography	Malformin B1a_TMS_3	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O)C(O)=N2	standard polar	2025-10-23	2492.11
Gas Chromatography	Malformin B1a_TMS_4	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O)=N2	standard polar	2025-10-23	2158.04
Gas Chromatography	Malformin B1a_TMS_5	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O)C(O[Si](C)(C)C)=N2	standard polar	2025-10-23	1883.3
Gas Chromatography	Malformin B1a_TMS_6	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O)C(O)=N2	standard polar	2025-10-23	2050.81
Gas Chromatography	Malformin B1a_TMS_7	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O)C(O)=N2	standard polar	2025-10-23	1061.97
Gas Chromatography	Malformin B1a_TMS_8	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O)=N2	standard polar	2025-10-23	977.627
Gas Chromatography	Malformin B1a_TMS_9	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O)C(O[Si](C)(C)C)=N2	standard polar	2025-10-23	2634.82
Gas Chromatography	Malformin B1a_TMS_10	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O)C(O)=N2	standard polar	2025-10-23	2769.69
Gas Chromatography	Malformin B1a_TMS_11	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O)=N2	standard polar	2025-10-23	2105.5
Gas Chromatography	Malformin B1a_TMS_12	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O)C(O[Si](C)(C)C)=N2	standard polar	2025-10-23	2114.15
Gas Chromatography	Malformin B1a_TMS_13	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O)=N2	standard polar	2025-10-23	1411.07
Gas Chromatography	Malformin B1a_TMS_14	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O)C(O[Si](C)(C)C)=N2	standard polar	2025-10-23	2090.78
Gas Chromatography	Malformin B1a_TMS_15	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=N2	standard polar	2025-10-23	2671.09
Gas Chromatography	Malformin B1a_TMS_16	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O)C(O)=N2	standard polar	2025-10-23	2006.09
Gas Chromatography	Malformin B1a_TMS_17	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O)=N2	standard polar	2025-10-23	2292.43
Gas Chromatography	Malformin B1a_TMS_18	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O)C(O[Si](C)(C)C)=N2	standard polar	2025-10-23	3239.96
Gas Chromatography	Malformin B1a_TMS_19	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O)=N2	standard polar	2025-10-23	2427.19
Gas Chromatography	Malformin B1a_TMS_20	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O)C(O[Si](C)(C)C)=N2	standard polar	2025-10-23	2587.05
Gas Chromatography	Malformin B1a_TMS_21	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=N2	standard polar	2025-10-23	1880.97
Gas Chromatography	Malformin B1a_TMS_22	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O)=N2	standard polar	2025-10-23	1270.3
Gas Chromatography	Malformin B1a_TMS_23	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O)C(O[Si](C)(C)C)=N2	standard polar	2025-10-23	3029.08
Gas Chromatography	Malformin B1a_TMS_24	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=N2	standard polar	2025-10-23	2021.9
Gas Chromatography	Malformin B1a_TMS_25	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=N2	standard polar	2025-10-23	1302.56
Gas Chromatography	Malformin B1a_TMS_26	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O)=N2	standard polar	2025-10-23	1441.05
Gas Chromatography	Malformin B1a_TMS_27	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O)C(O[Si](C)(C)C)=N2	standard polar	2025-10-23	3824.54
Gas Chromatography	Malformin B1a_TMS_28	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=N2	standard polar	2025-10-23	1517.23
Gas Chromatography	Malformin B1a_TMS_29	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=N2	standard polar	2025-10-23	2401.95
Gas Chromatography	Malformin B1a_TMS_30	CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=N2	standard polar	2025-10-23	2313.62
Gas Chromatography	Malformin B1a_TMS_31	CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](C(C)C)N=C(O[Si](C)(C)C)[C@H]2CSSC[C@@H](N=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=N2	standard polar	2025-10-23	3283.43

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
Eukaryota/Fungi	Ascomycota	1	Human feces	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

78437082

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101634875

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 Malformin B1a (MMDBc0007636)

MOL for #<Metabolite:0x00007f9accee5138>

3D MOL for #<Metabolite:0x00007f9accee5138>

3D SDF for #<Metabolite:0x00007f9accee5138>

3D-SDF for #<Metabolite:0x00007f9accee5138>

PDB for #<Metabolite:0x00007f9accee5138>

3D PDB for #<Metabolite:0x00007f9accee5138>

SMILES for #<Metabolite:0x00007f9accee5138>

INCHI for #<Metabolite:0x00007f9accee5138>

Structure for #<Metabolite:0x00007f9accee5138>

3D Structure for #<Metabolite:0x00007f9accee5138>