MiMeDB: Showing metabocard for Thuricin 439A (MMDBc0001382)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 19:36:42 UTC

Update Date

2022-08-31 06:18:05 UTC

Metabolite ID

MMDBc0001382

Metabolite Identification

Common Name

Thuricin 439A

Description

Thuricin 439A belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Thuricin 439A is a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142121362D          

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M  END


  Mrv1652305142121362D          

141142  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0001382

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(O)[C@]([H])(N=C(O)CN=C(O)[C@]([H])(CS)N=C(O)[C@]([H])(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])(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)=N

> <INCHI_IDENTIFIER>
InChI=1S/C79H130N22O22S2/c1-34(2)23-48(71(115)88-42(16)67(111)92-50(31-102)69(113)84-27-54(105)83-28-56(107)95-60(37(7)8)77(121)97-58(35(3)4)65(81)109)91-76(120)62(39(11)12)100-78(122)63(40(13)14)101-79(123)64(44(18)103)96-57(108)30-85-70(114)51(32-124)93-66(110)41(15)87-55(106)29-86-74(118)59(36(5)6)98-73(117)52(33-125)94-68(112)43(17)89-75(119)61(38(9)10)99-72(116)49(90-53(104)25-80)24-45-26-82-47-22-20-19-21-46(45)47/h19-22,26,34-44,48-52,58-64,82,102-103,124-125H,23-25,27-33,80H2,1-18H3,(H2,81,109)(H,83,105)(H,84,113)(H,85,114)(H,86,118)(H,87,106)(H,88,115)(H,89,119)(H,90,104)(H,91,120)(H,92,111)(H,93,110)(H,94,112)(H,95,107)(H,96,108)(H,97,121)(H,98,117)(H,99,116)(H,100,122)(H,101,123)/t41-,42-,43-,44+,48-,49-,50-,51-,52-,58-,59-,60-,61-,62-,63-,64-/m0/s1

> <INCHI_KEY>
LCBKCUWHVJLAKY-SWDWMASZSA-N

> <FORMULA>
C79H130N22O22S2

> <MOLECULAR_WEIGHT>
1804.16

> <EXACT_MASS>
1802.917146262

> <JCHEM_ACCEPTOR_COUNT>
43

> <JCHEM_ATOM_COUNT>
255

> <JCHEM_AVERAGE_POLARIZABILITY>
185.95317940271752

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
27

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3R)-2-[(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}-N-[(1S)-1-{[(1S)-2-hydroxy-1-({[({[(1S)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl]-4-methylpentanimidic acid

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
8.72277532566667

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
3.002531038964737

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6124473426939874

> <JCHEM_POLAR_SURFACE_AREA>
745.5600000000005

> <JCHEM_REFRACTIVITY>
475.66099999999955

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3R)-2-[(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}-N-[(1S)-1-{[(1S)-2-hydroxy-1-({[({[(1S)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl]-4-methylpentanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0      12.824 -30.216   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.841 -32.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.010 -11.176   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.565 -13.785   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.048 -16.803   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.585 -15.979   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.107 -17.034   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.124 -18.819   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       8.859 -33.786   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.877 -35.570   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.834 -35.066   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.297 -34.242   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       5.689 -26.279   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      -1.288 -30.489   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      10.287 -29.392   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      -3.424   1.781   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.069 -18.955   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.527 -15.706   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.440 -14.698   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.152 -25.454   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.160 -22.389   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.061 -22.021   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.694 -10.760   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.317 -30.536   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.534 -12.640   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      15.600 -17.355   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.821  -3.757   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.353 -34.106   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.803 -33.922   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.025 -18.451   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.195 -25.958   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.730  -7.191   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.812 -29.024   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       8.781 -29.712   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       9.654 -22.709   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      -2.393   0.636   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.544 -17.491   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.471 -15.842   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.033 -15.386   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.676 -26.919   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      17.028 -12.961   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      14.570 -16.210   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.315  -3.437   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.322 -32.961   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.279 -32.457   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.694 -28.704   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      15.997 -11.816   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       3.550 -19.916   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       7.671 -24.494   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -1.206  -8.655   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       8.623 -21.565   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       2.598 -22.845   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       7.750 -28.567   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -0.333  -1.652   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -2.157 -11.585   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -0.096 -13.874   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -1.284  -4.582   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       6.798 -31.497   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      15.046 -14.745   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       3.786 -32.137   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       1.725 -29.848   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      14.491 -12.136   0.000  0.00  0.00           N+0
HETATM   82  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   83  N   UNK     0      10.051 -17.171   0.000  0.00  0.00           N+0
HETATM   84  N   UNK     0       9.099 -20.100   0.000  0.00  0.00           N+0
HETATM   85  N   UNK     0       2.122 -24.310   0.000  0.00  0.00           N+0
HETATM   86  N   UNK     0       0.934 -15.018   0.000  0.00  0.00           N+0
HETATM   87  N   UNK     0       2.995 -17.307   0.000  0.00  0.00           N+0
HETATM   88  N   UNK     0       8.226 -27.103   0.000  0.00  0.00           N+0
HETATM   89  N   UNK     0      -1.760  -6.046   0.000  0.00  0.00           N+0
HETATM   90  N   UNK     0      -0.887   0.957   0.000  0.00  0.00           N+0
HETATM   91  N   UNK     0       8.305 -31.177   0.000  0.00  0.00           N+0
HETATM   92  N   UNK     0       9.178 -24.174   0.000  0.00  0.00           N+0
HETATM   93  N   UNK     0       2.043 -20.236   0.000  0.00  0.00           N+0
HETATM   94  N   UNK     0      -2.712  -8.976   0.000  0.00  0.00           N+0
HETATM   95  N   UNK     0      13.063 -16.530   0.000  0.00  0.00           N+0
HETATM   96  N   UNK     0       1.170 -27.239   0.000  0.00  0.00           N+0
HETATM   97  N   UNK     0      16.552 -14.425   0.000  0.00  0.00           N+0
HETATM   98  N   UNK     0      -2.633 -13.049   0.000  0.00  0.00           N+0
HETATM   99  N   UNK     0      -1.839  -1.973   0.000  0.00  0.00           N+0
HETATM  100  N   UNK     0       4.816 -33.282   0.000  0.00  0.00           N+0
HETATM  101  N   UNK     0       1.249 -31.313   0.000  0.00  0.00           N+0
HETATM  102  O   UNK     0      12.190 -23.533   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      -1.843 -27.879   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      -2.869  -0.828   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0       7.514 -16.346   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0       4.977 -15.522   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      12.509 -13.921   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0       3.707 -28.063   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      16.473 -10.352   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0       4.580 -21.060   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0       6.641 -23.349   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      -0.175  -9.800   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0       7.117 -21.885   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0       4.104 -22.525   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0       6.244 -28.888   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0       0.698  -2.797   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      -0.651 -11.265   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0       0.379 -12.409   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0       0.222  -4.262   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0       5.768 -30.352   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      14.015 -13.601   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0       4.261 -30.672   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0       3.231 -29.528   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       6.165 -24.814   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       0.218 -30.168   0.000  0.00  0.00           H+0
HETATM  130  H   UNK     0       9.256 -28.247   0.000  0.00  0.00           H+0
HETATM  131  H   UNK     0       1.174  -1.332   0.000  0.00  0.00           H+0
HETATM  132  H   UNK     0      10.129 -21.244   0.000  0.00  0.00           H+0
HETATM  133  H   UNK     0       1.091 -23.165   0.000  0.00  0.00           H+0
HETATM  134  H   UNK     0      -3.664 -11.905   0.000  0.00  0.00           H+0
HETATM  135  H   UNK     0      17.504 -11.496   0.000  0.00  0.00           H+0
HETATM  136  H   UNK     0      -0.572 -15.338   0.000  0.00  0.00           H+0
HETATM  137  H   UNK     0      16.076 -15.890   0.000  0.00  0.00           H+0
HETATM  138  H   UNK     0      -2.791  -4.902   0.000  0.00  0.00           H+0
HETATM  139  H   UNK     0       7.829 -32.641   0.000  0.00  0.00           H+0
HETATM  140  H   UNK     0       3.310 -33.602   0.000  0.00  0.00           H+0
HETATM  141  H   UNK     0      -0.336 -27.559   0.000  0.00  0.00           H+0
CONECT    1   34                                                            
CONECT    2   34                                                            
CONECT    3   35                                                            
CONECT    4   35                                                            
CONECT    5   36                                                            
CONECT    6   36                                                            
CONECT    7   37                                                            
CONECT    8   37                                                            
CONECT    9   38                                                            
CONECT   10   38                                                            
CONECT   11   39                                                            
CONECT   12   39                                                            
CONECT   13   40                                                            
CONECT   14   40                                                            
CONECT   15   41                                                            
CONECT   16   42                                                            
CONECT   17   43                                                            
CONECT   18   44                                                            
CONECT   19   20   21                                                       
CONECT   20   19   22                                                       
CONECT   21   19   46                                                       
CONECT   22   20   47                                                       
CONECT   23   34   48                                                       
CONECT   24   45   49                                                       
CONECT   25   53   80                                                       
CONECT   26   45   82                                                       
CONECT   27   54   84                                                       
CONECT   28   56   83                                                       
CONECT   29   55   86                                                       
CONECT   30   57   85                                                       
CONECT   31   50  102                                                       
CONECT   32   51  124                                                       
CONECT   33   52  125                                                       
CONECT   34    1    2   23                                                  
CONECT   35    3    4   58                                                  
CONECT   36    5    6   59                                                  
CONECT   37    7    8   60                                                  
CONECT   38    9   10   61                                                  
CONECT   39   11   12   62                                                  
CONECT   40   13   14   63                                                  
CONECT   41   15   66   87  126                                             
CONECT   42   16   67   88  127                                             
CONECT   43   17   68   89  128                                             
CONECT   44   18   64  103  129                                             
CONECT   45   24   26   46                                                  
CONECT   46   21   45   47                                                  
CONECT   47   22   46   82                                                  
CONECT   48   23   71   91  130                                             
CONECT   49   24   72   90  131                                             
CONECT   50   31   69   92  132                                             
CONECT   51   32   70   93  133                                             
CONECT   52   33   73   94  134                                             
CONECT   53   25   90  104                                                  
CONECT   54   27   83  105                                                  
CONECT   55   29   87  106                                                  
CONECT   56   28   95  107                                                  
CONECT   57   30   96  108                                                  
CONECT   58   35   65   97  135                                             
CONECT   59   36   74   98  136                                             
CONECT   60   37   77   95  137                                             
CONECT   61   38   75   99  138                                             
CONECT   62   39   76  100  139                                             
CONECT   63   40   78  101  140                                             
CONECT   64   44   79   96  141                                             
CONECT   65   58   81  109                                                  
CONECT   66   41   93  110                                                  
CONECT   67   42   92  111                                                  
CONECT   68   43   94  112                                                  
CONECT   69   50   84  113                                                  
CONECT   70   51   85  114                                                  
CONECT   71   48   88  115                                                  
CONECT   72   49   99  116                                                  
CONECT   73   52   98  117                                                  
CONECT   74   59   86  118                                                  
CONECT   75   61   89  119                                                  
CONECT   76   62   91  120                                                  
CONECT   77   60   97  121                                                  
CONECT   78   63  100  122                                                  
CONECT   79   64  101  123                                                  
CONECT   80   25                                                            
CONECT   81   65                                                            
CONECT   82   26   47                                                       
CONECT   83   28   54                                                       
CONECT   84   27   69                                                       
CONECT   85   30   70                                                       
CONECT   86   29   74                                                       
CONECT   87   41   55                                                       
CONECT   88   42   71                                                       
CONECT   89   43   75                                                       
CONECT   90   49   53                                                       
CONECT   91   48   76                                                       
CONECT   92   50   67                                                       
CONECT   93   51   66                                                       
CONECT   94   52   68                                                       
CONECT   95   56   60                                                       
CONECT   96   57   64                                                       
CONECT   97   58   77                                                       
CONECT   98   59   73                                                       
CONECT   99   61   72                                                       
CONECT  100   62   78                                                       
CONECT  101   63   79                                                       
CONECT  102   31                                                            
CONECT  103   44                                                            
CONECT  104   53                                                            
CONECT  105   54                                                            
CONECT  106   55                                                            
CONECT  107   56                                                            
CONECT  108   57                                                            
CONECT  109   65                                                            
CONECT  110   66                                                            
CONECT  111   67                                                            
CONECT  112   68                                                            
CONECT  113   69                                                            
CONECT  114   70                                                            
CONECT  115   71                                                            
CONECT  116   72                                                            
CONECT  117   73                                                            
CONECT  118   74                                                            
CONECT  119   75                                                            
CONECT  120   76                                                            
CONECT  121   77                                                            
CONECT  122   78                                                            
CONECT  123   79                                                            
CONECT  124   32                                                            
CONECT  125   33                                                            
CONECT  126   41                                                            
CONECT  127   42                                                            
CONECT  128   43                                                            
CONECT  129   44                                                            
CONECT  130   48                                                            
CONECT  131   49                                                            
CONECT  132   50                                                            
CONECT  133   51                                                            
CONECT  134   52                                                            
CONECT  135   58                                                            
CONECT  136   59                                                            
CONECT  137   60                                                            
CONECT  138   61                                                            
CONECT  139   62                                                            
CONECT  140   63                                                            
CONECT  141   64                                                            
MASTER        0    0    0    0    0    0    0    0  141    0  284    0
END

Synonyms

Not Available

Molecular Formula

C₇₉H₁₃₀N₂₂O₂₂S₂

Average Mass

1804.16

Monoisotopic Mass

1802.917146262

IUPAC Name

(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3R)-2-[(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}-N-[(1S)-1-{[(1S)-2-hydroxy-1-({[({[(1S)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl]-4-methylpentanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@](C)(O)[C@]([H])(N=C(O)CN=C(O)[C@]([H])(CS)N=C(O)[C@]([H])(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])(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)=N

InChI Identifier

InChI=1S/C79H130N22O22S2/c1-34(2)23-48(71(115)88-42(16)67(111)92-50(31-102)69(113)84-27-54(105)83-28-56(107)95-60(37(7)8)77(121)97-58(35(3)4)65(81)109)91-76(120)62(39(11)12)100-78(122)63(40(13)14)101-79(123)64(44(18)103)96-57(108)30-85-70(114)51(32-124)93-66(110)41(15)87-55(106)29-86-74(118)59(36(5)6)98-73(117)52(33-125)94-68(112)43(17)89-75(119)61(38(9)10)99-72(116)49(90-53(104)25-80)24-45-26-82-47-22-20-19-21-46(45)47/h19-22,26,34-44,48-52,58-64,82,102-103,124-125H,23-25,27-33,80H2,1-18H3,(H2,81,109)(H,83,105)(H,84,113)(H,85,114)(H,86,118)(H,87,106)(H,88,115)(H,89,119)(H,90,104)(H,91,120)(H,92,111)(H,93,110)(H,94,112)(H,95,107)(H,96,108)(H,97,121)(H,98,117)(H,99,116)(H,100,122)(H,101,123)/t41-,42-,43-,44+,48-,49-,50-,51-,52-,58-,59-,60-,61-,62-,63-,64-/m0/s1

InChI Key

LCBKCUWHVJLAKY-SWDWMASZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Alpha-amino acid amide
Triptan
Cysteine or derivatives
Serine or derivatives
Alanine or derivatives
3-alkylindole
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Indole
Indole or derivatives
Fatty acyl
N-acyl-amine
Benzenoid
Fatty amide
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Alkylthiol
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Primary aliphatic amine
Primary alcohol
Hydrocarbon derivative
Organic oxide
Primary amine
Organopnictogen compound
Carbonyl group
Alcohol
Amine
Organosulfur compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.043 g/L	ALOGPS
logP	2.37	ALOGPS
logP	8.72	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.61	ChemAxon
Physiological Charge	-8	ChemAxon
Hydrogen Acceptor Count	43	ChemAxon
Hydrogen Donor Count	27	ChemAxon
Polar Surface Area	745.56 Å²	ChemAxon
Rotatable Bond Count	53	ChemAxon
Refractivity	475.66 m³·mol⁻¹	ChemAxon
Polarizability	185.95 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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436307

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583241

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Thuricin 439A (MMDBc0001382)

MOL for #<Metabolite:0x00007fed14301188>

3D MOL for #<Metabolite:0x00007fed14301188>

3D SDF for #<Metabolite:0x00007fed14301188>

3D-SDF for #<Metabolite:0x00007fed14301188>

PDB for #<Metabolite:0x00007fed14301188>

3D PDB for #<Metabolite:0x00007fed14301188>

SMILES for #<Metabolite:0x00007fed14301188>

INCHI for #<Metabolite:0x00007fed14301188>

Structure for #<Metabolite:0x00007fed14301188>

3D Structure for #<Metabolite:0x00007fed14301188>