MiMeDB: Showing metabocard for Thuricin 439B (MMDBc0005850)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:17:27 UTC

Update Date

2025-10-07 16:05:04 UTC

Metabolite ID

MMDBc0005850

Metabolite Identification

Common Name

Thuricin 439B

Description

Thuricin 439B is a cyclic lipopeptide antibiotic belonging to the class of bacteriocins. There is limited literature available on this metabolite, indicating a need for further research to fully understand its properties and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152101172D          

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M  END


  Mrv1652305152101172D          

139140  0  0  1  0            999 V2000
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> <SMILES>
[H][C@@](C)(N=C(O)CN=C(O)[C@@]([H])(N=C(O)[C@]([H])(CS)N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)CN)C(C)C)C(C)C)C(O)=N[C@@]([H])(CS)C(O)=NCC(O)=NC(C)(O)CC(O)=N[C@@]([H])(C(C)C)C(O)=N[C@@]([H])(C(C)C)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(C)C(O)=N[C@@]([H])(CO)C(O)=NCC(O)=NCC(O)=N[C@@]([H])(C(C)C)C(O)=N[C@@]([H])(C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C79H129N21O23S2/c1-35(2)23-48(70(113)87-43(16)66(109)91-50(32-101)68(111)83-28-55(104)82-29-57(106)95-61(38(7)8)77(120)99-64(41(13)14)78(121)122)90-75(118)63(40(11)12)98-76(119)60(37(5)6)94-53(102)25-79(18,123)100-58(107)31-84-69(112)51(33-124)92-65(108)42(15)86-56(105)30-85-73(116)59(36(3)4)96-72(115)52(34-125)93-67(110)44(17)88-74(117)62(39(9)10)97-71(114)49(89-54(103)26-80)24-45-27-81-47-22-20-19-21-46(45)47/h19-22,27,35-44,48-52,59-64,81,101,123-125H,23-26,28-34,80H2,1-18H3,(H,82,104)(H,83,111)(H,84,112)(H,85,116)(H,86,105)(H,87,113)(H,88,117)(H,89,103)(H,90,118)(H,91,109)(H,92,108)(H,93,110)(H,94,102)(H,95,106)(H,96,115)(H,97,114)(H,98,119)(H,99,120)(H,100,107)(H,121,122)/t42-,43-,44-,48-,49-,50-,51-,52-,59-,60-,61-,62-,63-,64-,79?/m0/s1

> <INCHI_KEY>
QQVGLSFLNORITR-CQYXIJSISA-N

> <FORMULA>
C79H129N21O23S2

> <MOLECULAR_WEIGHT>
1805.15

> <EXACT_MASS>
1803.901161846

> <JCHEM_ACCEPTOR_COUNT>
43

> <JCHEM_ATOM_COUNT>
254

> <JCHEM_AVERAGE_POLARIZABILITY>
186.63359740697206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
26

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-2-({2-[(2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-({3-[(2-{[(2R)-2-{[(2S)-2-[(2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxypropylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxypropylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxyethylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxypropylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-3-methylbutanoic acid

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
8.892536032333332

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
3.046983978986056

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6516924463447835

> <JCHEM_POLAR_SURFACE_AREA>
738.7800000000005

> <JCHEM_REFRACTIVITY>
463.1968999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-2-({2-[(2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-({3-[(2-{[(2R)-2-{[(2S)-2-[(2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxypropylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxypropylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxyethylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxypropylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-3-methylbutanoic acid

> <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      -7.156 -39.917   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.711 -37.308   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.048 -16.803   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.585 -15.979   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.362 -28.840   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.379 -27.055   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.118 -50.217   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.564 -47.608   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.297  -5.222   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.852  -2.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.265 -34.699   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.820 -32.089   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.240 -54.794   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.703 -53.970   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.532 -18.131   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.179 -35.707   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.777  -6.871   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.770 -28.228   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.174 -38.132   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.218 -30.168   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.424   1.781   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.973 -41.429   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.558 -45.182   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.440 -14.698   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.152 -25.454   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.454 -42.389   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.061 -22.021   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.694 -10.760   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.680 -38.452   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.079 -15.658   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.855 -28.520   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.594 -48.752   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.821  -3.757   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.789 -33.234   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.209 -53.650   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.025 -18.451   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.655 -37.171   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.730  -7.191   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.698 -36.667   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.930 -40.925   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.567 -21.701   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.188 -10.440   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.288 -30.489   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.393   0.636   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.004 -42.573   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.471 -15.842   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.083 -46.647   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.676 -26.919   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.603 -14.194   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.825 -29.664   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.100 -48.432   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.315  -3.437   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -6.283 -32.914   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.685 -52.185   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.550 -19.916   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.376 -38.316   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -1.206  -8.655   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.437 -40.605   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       2.598 -22.845   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -3.192 -36.347   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -0.333  -1.652   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -2.157 -11.585   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -0.096 -13.874   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -1.284  -4.582   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -5.252 -34.058   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -4.301 -31.129   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       5.131 -49.576   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       7.192 -51.865   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       0.694 -28.704   0.000  0.00  0.00           C+0
HETATM   80  N   UNK     0      -4.930   1.461   0.000  0.00  0.00           N+0
HETATM   81  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   82  N   UNK     0       5.528 -44.038   0.000  0.00  0.00           N+0
HETATM   83  N   UNK     0       3.467 -41.749   0.000  0.00  0.00           N+0
HETATM   84  N   UNK     0       2.122 -24.310   0.000  0.00  0.00           N+0
HETATM   85  N   UNK     0       0.934 -15.018   0.000  0.00  0.00           N+0
HETATM   86  N   UNK     0       2.995 -17.307   0.000  0.00  0.00           N+0
HETATM   87  N   UNK     0      -2.161 -37.492   0.000  0.00  0.00           N+0
HETATM   88  N   UNK     0      -1.760  -6.046   0.000  0.00  0.00           N+0
HETATM   89  N   UNK     0      -0.887   0.957   0.000  0.00  0.00           N+0
HETATM   90  N   UNK     0      -5.728 -35.523   0.000  0.00  0.00           N+0
HETATM   91  N   UNK     0      -0.100 -39.780   0.000  0.00  0.00           N+0
HETATM   92  N   UNK     0       2.043 -20.236   0.000  0.00  0.00           N+0
HETATM   93  N   UNK     0      -2.712  -8.976   0.000  0.00  0.00           N+0
HETATM   94  N   UNK     0      -2.318 -29.344   0.000  0.00  0.00           N+0
HETATM   95  N   UNK     0       4.576 -46.967   0.000  0.00  0.00           N+0
HETATM   96  N   UNK     0      -2.633 -13.049   0.000  0.00  0.00           N+0
HETATM   97  N   UNK     0      -1.839  -1.973   0.000  0.00  0.00           N+0
HETATM   98  N   UNK     0      -5.807 -31.449   0.000  0.00  0.00           N+0
HETATM   99  N   UNK     0       4.655 -51.041   0.000  0.00  0.00           N+0
HETATM  100  N   UNK     0       1.170 -27.239   0.000  0.00  0.00           N+0
HETATM  101  O   UNK     0      -1.052 -42.710   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      -1.764 -31.953   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      -2.869  -0.828   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0       7.510 -42.253   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0       4.977 -15.522   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0       7.113 -47.792   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0       3.707 -28.063   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0       4.580 -21.060   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0       1.882 -37.996   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      -0.175  -9.800   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0       2.913 -39.140   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0       4.104 -22.525   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      -2.716 -34.882   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0       0.698  -2.797   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      -0.651 -11.265   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0       0.379 -12.409   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0       0.222  -4.262   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      -3.746 -33.738   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      -3.270 -32.273   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0       6.637 -49.256   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0       7.668 -50.401   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0       8.222 -53.010   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0       2.159 -29.180   0.000  0.00  0.00           O+0
HETATM  124  S   UNK     0      -0.970 -20.877   0.000  0.00  0.00           S+0
HETATM  125  S   UNK     0      -5.725  -9.616   0.000  0.00  0.00           S+0
HETATM  126  H   UNK     0       5.056 -19.596   0.000  0.00  0.00           H+0
HETATM  127  H   UNK     0       0.852 -36.851   0.000  0.00  0.00           H+0
HETATM  128  H   UNK     0       0.301  -8.335   0.000  0.00  0.00           H+0
HETATM  129  H   UNK     0      -3.667 -37.812   0.000  0.00  0.00           H+0
HETATM  130  H   UNK     0       1.174  -1.332   0.000  0.00  0.00           H+0
HETATM  131  H   UNK     0       1.961 -42.069   0.000  0.00  0.00           H+0
HETATM  132  H   UNK     0       1.091 -23.165   0.000  0.00  0.00           H+0
HETATM  133  H   UNK     0      -3.664 -11.905   0.000  0.00  0.00           H+0
HETATM  134  H   UNK     0      -0.572 -15.338   0.000  0.00  0.00           H+0
HETATM  135  H   UNK     0      -5.331 -29.984   0.000  0.00  0.00           H+0
HETATM  136  H   UNK     0       3.624 -49.896   0.000  0.00  0.00           H+0
HETATM  137  H   UNK     0      -2.791  -4.902   0.000  0.00  0.00           H+0
HETATM  138  H   UNK     0      -6.759 -34.378   0.000  0.00  0.00           H+0
HETATM  139  H   UNK     0       6.716 -53.330   0.000  0.00  0.00           H+0
CONECT    1   35                                                            
CONECT    2   35                                                            
CONECT    3   36                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   37                                                            
CONECT    7   38                                                            
CONECT    8   38                                                            
CONECT    9   39                                                            
CONECT   10   39                                                            
CONECT   11   40                                                            
CONECT   12   40                                                            
CONECT   13   41                                                            
CONECT   14   41                                                            
CONECT   15   42                                                            
CONECT   16   43                                                            
CONECT   17   44                                                            
CONECT   18   79                                                            
CONECT   19   20   21                                                       
CONECT   20   19   22                                                       
CONECT   21   19   46                                                       
CONECT   22   20   47                                                       
CONECT   23   35   48                                                       
CONECT   24   45   49                                                       
CONECT   25   53   79                                                       
CONECT   26   54   80                                                       
CONECT   27   45   81                                                       
CONECT   28   55   83                                                       
CONECT   29   57   82                                                       
CONECT   30   56   85                                                       
CONECT   31   58   84                                                       
CONECT   32   50  101                                                       
CONECT   33   51  124                                                       
CONECT   34   52  125                                                       
CONECT   35    1    2   23                                                  
CONECT   36    3    4   59                                                  
CONECT   37    5    6   60                                                  
CONECT   38    7    8   61                                                  
CONECT   39    9   10   62                                                  
CONECT   40   11   12   63                                                  
CONECT   41   13   14   64                                                  
CONECT   42   15   65   86  126                                             
CONECT   43   16   66   87  127                                             
CONECT   44   17   67   88  128                                             
CONECT   45   24   27   46                                                  
CONECT   46   21   45   47                                                  
CONECT   47   22   46   81                                                  
CONECT   48   23   70   90  129                                             
CONECT   49   24   71   89  130                                             
CONECT   50   32   68   91  131                                             
CONECT   51   33   69   92  132                                             
CONECT   52   34   72   93  133                                             
CONECT   53   25   94  102                                                  
CONECT   54   26   89  103                                                  
CONECT   55   28   82  104                                                  
CONECT   56   30   86  105                                                  
CONECT   57   29   95  106                                                  
CONECT   58   31  100  107                                                  
CONECT   59   36   73   96  134                                             
CONECT   60   37   76   94  135                                             
CONECT   61   38   77   95  136                                             
CONECT   62   39   74   97  137                                             
CONECT   63   40   75   98  138                                             
CONECT   64   41   78   99  139                                             
CONECT   65   42   92  108                                                  
CONECT   66   43   91  109                                                  
CONECT   67   44   93  110                                                  
CONECT   68   50   83  111                                                  
CONECT   69   51   84  112                                                  
CONECT   70   48   87  113                                                  
CONECT   71   49   97  114                                                  
CONECT   72   52   96  115                                                  
CONECT   73   59   85  116                                                  
CONECT   74   62   88  117                                                  
CONECT   75   63   90  118                                                  
CONECT   76   60   98  119                                                  
CONECT   77   61   99  120                                                  
CONECT   78   64  121  122                                                  
CONECT   79   18   25  100  123                                             
CONECT   80   26                                                            
CONECT   81   27   47                                                       
CONECT   82   29   55                                                       
CONECT   83   28   68                                                       
CONECT   84   31   69                                                       
CONECT   85   30   73                                                       
CONECT   86   42   56                                                       
CONECT   87   43   70                                                       
CONECT   88   44   74                                                       
CONECT   89   49   54                                                       
CONECT   90   48   75                                                       
CONECT   91   50   66                                                       
CONECT   92   51   65                                                       
CONECT   93   52   67                                                       
CONECT   94   53   60                                                       
CONECT   95   57   61                                                       
CONECT   96   59   72                                                       
CONECT   97   62   71                                                       
CONECT   98   63   76                                                       
CONECT   99   64   77                                                       
CONECT  100   58   79                                                       
CONECT  101   32                                                            
CONECT  102   53                                                            
CONECT  103   54                                                            
CONECT  104   55                                                            
CONECT  105   56                                                            
CONECT  106   57                                                            
CONECT  107   58                                                            
CONECT  108   65                                                            
CONECT  109   66                                                            
CONECT  110   67                                                            
CONECT  111   68                                                            
CONECT  112   69                                                            
CONECT  113   70                                                            
CONECT  114   71                                                            
CONECT  115   72                                                            
CONECT  116   73                                                            
CONECT  117   74                                                            
CONECT  118   75                                                            
CONECT  119   76                                                            
CONECT  120   77                                                            
CONECT  121   78                                                            
CONECT  122   78                                                            
CONECT  123   79                                                            
CONECT  124   33                                                            
CONECT  125   34                                                            
CONECT  126   42                                                            
CONECT  127   43                                                            
CONECT  128   44                                                            
CONECT  129   48                                                            
CONECT  130   49                                                            
CONECT  131   50                                                            
CONECT  132   51                                                            
CONECT  133   52                                                            
CONECT  134   59                                                            
CONECT  135   60                                                            
CONECT  136   61                                                            
CONECT  137   62                                                            
CONECT  138   63                                                            
CONECT  139   64                                                            
MASTER        0    0    0    0    0    0    0    0  139    0  280    0
END

Synonyms

Not Available

Molecular Formula

C₇₉H₁₂₉N₂₁O₂₃S₂

Average Mass

1805.15

Monoisotopic Mass

1803.901161846

IUPAC Name

(2S)-2-{[(2S)-2-({2-[(2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-({3-[(2-{[(2R)-2-{[(2S)-2-[(2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxypropylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxypropylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxyethylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxypropylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-3-methylbutanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(N=C(O)CN=C(O)[C@@]([H])(N=C(O)[C@]([H])(CS)N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)CN)C(C)C)C(C)C)C(O)=N[C@@]([H])(CS)C(O)=NCC(O)=NC(C)(O)CC(O)=N[C@@]([H])(C(C)C)C(O)=N[C@@]([H])(C(C)C)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(C)C(O)=N[C@@]([H])(CO)C(O)=NCC(O)=NCC(O)=N[C@@]([H])(C(C)C)C(O)=N[C@@]([H])(C(C)C)C(O)=O

InChI Identifier

InChI=1S/C79H129N21O23S2/c1-35(2)23-48(70(113)87-43(16)66(109)91-50(32-101)68(111)83-28-55(104)82-29-57(106)95-61(38(7)8)77(120)99-64(41(13)14)78(121)122)90-75(118)63(40(11)12)98-76(119)60(37(5)6)94-53(102)25-79(18,123)100-58(107)31-84-69(112)51(33-124)92-65(108)42(15)86-56(105)30-85-73(116)59(36(3)4)96-72(115)52(34-125)93-67(110)44(17)88-74(117)62(39(9)10)97-71(114)49(89-54(103)26-80)24-45-27-81-47-22-20-19-21-46(45)47/h19-22,27,35-44,48-52,59-64,81,101,123-125H,23-26,28-34,80H2,1-18H3,(H,82,104)(H,83,111)(H,84,112)(H,85,116)(H,86,105)(H,87,113)(H,88,117)(H,89,103)(H,90,118)(H,91,109)(H,92,108)(H,93,110)(H,94,102)(H,95,106)(H,96,115)(H,97,114)(H,98,119)(H,99,120)(H,100,107)(H,121,122)/t42-,43-,44-,48-,49-,50-,51-,52-,59-,60-,61-,62-,63-,64-,79?/m0/s1

InChI Key

QQVGLSFLNORITR-CQYXIJSISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Valine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
3-alkylindole
Alpha-amino acid or derivatives
Indole or derivatives
Indole
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Amino acid
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Alkylthiol
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
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	0.031 g/L	ALOGPS
logP	1.7	ALOGPS
logP	8.89	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	2.65	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	43	ChemAxon
Hydrogen Donor Count	26	ChemAxon
Polar Surface Area	738.78 Å²	ChemAxon
Rotatable Bond Count	53	ChemAxon
Refractivity	463.2 m³·mol⁻¹	ChemAxon
Polarizability	186.63 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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 (eluted)	2025-10-23	786.4
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	480.5
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	1048.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	703.0
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	731.5
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	70.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	3965.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	185.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	290.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	243.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	185.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	153.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	243.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	11.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	98.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	228.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	541.0
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	2119.3
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1332.2

Retention Indices

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/Eubacteria	Firmicutes	1		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

78436864

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584544

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 Thuricin 439B (MMDBc0005850)

MOL for #<Metabolite:0x00007f2e20ffe6f0>

3D MOL for #<Metabolite:0x00007f2e20ffe6f0>

3D SDF for #<Metabolite:0x00007f2e20ffe6f0>

3D-SDF for #<Metabolite:0x00007f2e20ffe6f0>

PDB for #<Metabolite:0x00007f2e20ffe6f0>

3D PDB for #<Metabolite:0x00007f2e20ffe6f0>

SMILES for #<Metabolite:0x00007f2e20ffe6f0>

INCHI for #<Metabolite:0x00007f2e20ffe6f0>

Structure for #<Metabolite:0x00007f2e20ffe6f0>

3D Structure for #<Metabolite:0x00007f2e20ffe6f0>