Showing metabocard for Microcin J25 (MMDBc0006574)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-05-14 23:43:10 UTC
Update Date2025-10-07 16:05:11 UTC
Metabolite IDMMDBc0006574
Metabolite Identification
Common NameMicrocin J25
DescriptionMicrocin J25 is a lasso peptide, a unique class of antimicrobial metabolites known for their structural complexity and biological activity. This peptide exhibits potent antibacterial properties, particularly against multidrug-resistant strains of bacteria such as Escherichia coli and Salmonella, as demonstrated in studies evaluating its synergistic effects when combined with Chinese Herbal Formula (CHF) for the treatment of calf diarrhea (PMID:40697642 ). The in vitro studies confirm that the combination of CHF and Microcin J25 enhances antibacterial efficacy, indicating its potential as a therapeutic agent in veterinary medicine (PMID:40697642 ). Additionally, Microcin J25 has been investigated for its role as a feed additive, improving antioxidant capacity and intestinal health in pigeons, thus suggesting its broader applications in animal nutrition (PMID:40351762 ). The structural integrity of Microcin J25 allows for modifications, such as the substitution of amino acids within its loop, which can enhance its stability and activity (PMID:40232120 ; PMID:40181537 ). These findings underscore the significance of Microcin J25 not only in combating bacterial infections but also in promoting overall health in livestock.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9abdc633b0>

Microcin J25
  Mrv1652309232003572D          

151158  0  0  0  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x00007f9abdc633b0>

Download
3D SDF for #<Metabolite:0x00007f9abdc633b0>
Microcin J25
  Mrv1652309232003572D          

151158  0  0  0  0            999 V2000
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 87 95  1  0  0  0  0
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 99100  2  0  0  0  0
100101  1  0  0  0  0
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102103  1  0  0  0  0
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110111  2  0  0  0  0
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128129  1  0  0  0  0
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147148  1  0  0  0  0
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149150  1  0  0  0  0
149151  1  0  0  0  0
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 71 67  1  0  0  0  0
104 99  1  0  0  0  0
111106  1  0  0  0  0
126122  1  0  0  0  0
134129  1  0  0  0  0
142137  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0006574

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)C1NC(=O)CNC(=O)C(NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CCC(O)=O)NC(=O)C2CCCN2C(=O)C(NC(=O)C(CC2=CN=CN2)NC(=O)CNC(=O)C(C)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(NC(=O)C2CCCN2C(=O)C(NC(=O)CNC1=O)C(C)O)C(C)CC)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C101H139N23O27/c1-11-55(7)84-98(148)108-50-80(134)119-86(58(10)126)101(151)124-38-20-26-74(124)96(146)122-85(56(8)12-2)99(149)117-72(51-125)94(144)116-68(39-59-21-15-13-16-22-59)90(140)113-67(41-61-27-31-64(127)32-28-61)88(138)106-46-76(130)103-45-75(129)104-47-77(131)110-57(9)87(137)105-48-78(132)111-71(43-63-44-102-52-109-63)93(143)121-83(54(5)6)100(150)123-37-19-25-73(123)95(145)112-66(35-36-81(135)136)89(139)114-69(42-62-29-33-65(128)34-30-62)91(141)115-70(40-60-23-17-14-18-24-60)92(142)120-82(53(3)4)97(147)107-49-79(133)118-84/h13-18,21-24,27-34,44,52-58,66-74,82-86,125-128H,11-12,19-20,25-26,35-43,45-51H2,1-10H3,(H,102,109)(H,103,130)(H,104,129)(H,105,137)(H,106,138)(H,107,147)(H,108,148)(H,110,131)(H,111,132)(H,112,145)(H,113,140)(H,114,139)(H,115,141)(H,116,144)(H,117,149)(H,118,133)(H,119,134)(H,120,142)(H,121,143)(H,122,146)(H,135,136)

> <INCHI_KEY>
TVZWTTNULXZYTK-UHFFFAOYSA-N

> <FORMULA>
C101H139N23O27

> <MOLECULAR_WEIGHT>
2107.357

> <EXACT_MASS>
2106.021076308

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
290

> <JCHEM_AVERAGE_POLARIZABILITY>
214.5235453218026

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
25

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[18,57-dibenzyl-9,63-bis(butan-2-yl)-3-(1-hydroxyethyl)-60-(hydroxymethyl)-21,54-bis[(4-hydroxyphenyl)methyl]-36-[(1H-imidazol-5-yl)methyl]-42-methyl-2,5,8,11,14,17,20,23,26,32,35,38,41,44,47,50,53,56,59,62,65-henicosaoxo-15,33-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,31,34,37,40,43,46,49,52,55,58,61,64-henicosaazatricyclo[64.3.0.0^{27,31}]nonahexacontan-24-yl]propanoic acid

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
-7.275082677586665

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.201547542914353

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.990920535792174

> <JCHEM_PKA_STRONGEST_BASIC>
6.742276097245305

> <JCHEM_POLAR_SURFACE_AREA>
740.4199999999998

> <JCHEM_REFRACTIVITY>
535.1407000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[18,57-dibenzyl-3-(1-hydroxyethyl)-60-(hydroxymethyl)-21,54-bis[(4-hydroxyphenyl)methyl]-36-(3H-imidazol-4-ylmethyl)-15,33-diisopropyl-42-methyl-2,5,8,11,14,17,20,23,26,32,35,38,41,44,47,50,53,56,59,62,65-henicosaoxo-9,63-bis(sec-butyl)-1,4,7,10,13,16,19,22,25,31,34,37,40,43,46,49,52,55,58,61,64-henicosaazatricyclo[64.3.0.0^{27,31}]nonahexacontan-24-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007f9abdc633b0>
Download
PDB for #<Metabolite:0x00007f9abdc633b0>
HEADER    PROTEIN                                 23-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Microcin J25                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-SEP-20         0                                  
HETATM    1  C   UNK     0      13.142   9.232   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.729   9.844   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.492   8.927   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.668   7.397   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.079   9.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.397   8.158   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.742   7.408   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       7.581   6.852   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.639   5.634   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.580   4.516   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.644   3.403   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       4.415   3.508   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.156   2.622   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.815   1.865   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.331   0.414   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       0.405   1.246   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.310   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.405  -1.246   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.060  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.060   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.565   0.442   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.312  -1.077   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      -4.094   0.266   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -5.634   0.243   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.169   0.373   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.375  -1.153   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      -8.683   0.656   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0     -10.161   1.088   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -11.589   1.665   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -12.402   0.357   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0     -12.952   2.381   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0     -14.237   3.229   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -15.432   4.201   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -16.462   3.057   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0     -16.523   5.288   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0     -17.501   6.477   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -18.356   7.758   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -19.678   6.968   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0     -19.079   9.118   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0     -19.663  10.543   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -20.102  12.019   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -21.598  11.654   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0     -20.392  13.531   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0     -20.530  15.065   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -20.515  16.605   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -22.052  16.697   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0     -20.346  18.136   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0     -20.026  19.642   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -19.558  21.109   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -21.000  21.650   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0     -18.945  22.522   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0     -18.196  23.867   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -17.315  25.131   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -18.534  26.073   0.000  0.00  0.00           O+0
HETATM   55  N   UNK     0     -16.314  26.301   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0     -15.201  27.365   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -13.987  28.313   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -14.874  29.572   0.000  0.00  0.00           O+0
HETATM   59  N   UNK     0     -12.685  29.136   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0     -11.308  29.824   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -9.869  30.373   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -10.345  31.837   0.000  0.00  0.00           O+0
HETATM   63  N   UNK     0      -8.382  30.775   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0      -6.863  31.027   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -5.326  31.127   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -5.349  32.667   0.000  0.00  0.00           O+0
HETATM   67  N   UNK     0      -3.787  31.073   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0      -4.062  32.589   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -2.706  33.318   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -1.593  32.254   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -2.261  30.867   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -0.763  30.509   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -0.331  31.987   0.000  0.00  0.00           O+0
HETATM   74  N   UNK     0       0.692  30.004   0.000  0.00  0.00           N+0
HETATM   75  C   UNK     0       2.089  29.357   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       3.415  28.573   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       4.263  29.859   0.000  0.00  0.00           O+0
HETATM   78  N   UNK     0       4.656  27.662   0.000  0.00  0.00           N+0
HETATM   79  C   UNK     0       5.801  26.632   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       6.837  25.492   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0       8.026  26.470   0.000  0.00  0.00           O+0
HETATM   82  N   UNK     0       7.754  24.255   0.000  0.00  0.00           N+0
HETATM   83  C   UNK     0       8.544  22.933   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       9.199  21.539   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      10.624  22.123   0.000  0.00  0.00           O+0
HETATM   86  N   UNK     0       9.711  20.087   0.000  0.00  0.00           N+0
HETATM   87  C   UNK     0      10.076  18.591   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      10.290  17.066   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      11.824  17.204   0.000  0.00  0.00           O+0
HETATM   90  N   UNK     0      10.352  15.527   0.000  0.00  0.00           N+0
HETATM   91  C   UNK     0      10.260  13.990   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      10.015  12.469   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      11.521  12.149   0.000  0.00  0.00           O+0
HETATM   94  N   UNK     0       9.620  10.981   0.000  0.00  0.00           N+0
HETATM   95  C   UNK     0      11.588  18.881   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      12.596  17.716   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      12.141  19.727   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       9.904  23.656   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      11.210  22.840   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      12.570  23.563   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      13.876  22.747   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      13.822  21.208   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      12.462  20.485   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      11.156  21.301   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0       6.887  27.723   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0       8.375  27.328   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0       8.778  25.842   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      10.266  25.447   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      11.352  26.539   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      10.950  28.025   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0       9.462  28.420   0.000  0.00  0.00           C+0
HETATM  112  O   UNK     0      12.841  26.144   0.000  0.00  0.00           O+0
HETATM  113  C   UNK     0       2.805  30.720   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0       4.344  30.781   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0       5.060  32.145   0.000  0.00  0.00           C+0
HETATM  116  O   UNK     0       4.238  33.447   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0       6.599  32.206   0.000  0.00  0.00           O+0
HETATM  118  C   UNK     0      -7.039  32.557   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0      -8.452  33.170   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0      -5.802  33.475   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0     -11.927  31.234   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0     -11.016  32.476   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0     -11.484  33.943   0.000  0.00  0.00           C+0
HETATM  124  N   UNK     0     -10.234  34.842   0.000  0.00  0.00           N+0
HETATM  125  C   UNK     0      -8.993  33.930   0.000  0.00  0.00           C+0
HETATM  126  N   UNK     0      -9.476  32.468   0.000  0.00  0.00           N+0
HETATM  127  C   UNK     0     -19.501  24.683   0.000  0.00  0.00           C+0
HETATM  128  C   UNK     0     -18.738   5.560   0.000  0.00  0.00           C+0
HETATM  129  C   UNK     0     -20.151   6.172   0.000  0.00  0.00           C+0
HETATM  130  C   UNK     0     -20.327   7.702   0.000  0.00  0.00           C+0
HETATM  131  C   UNK     0     -21.740   8.314   0.000  0.00  0.00           C+0
HETATM  132  C   UNK     0     -22.977   7.397   0.000  0.00  0.00           C+0
HETATM  133  C   UNK     0     -22.801   5.867   0.000  0.00  0.00           C+0
HETATM  134  C   UNK     0     -21.388   5.254   0.000  0.00  0.00           C+0
HETATM  135  O   UNK     0     -24.390   8.009   0.000  0.00  0.00           O+0
HETATM  136  C   UNK     0     -15.149   1.988   0.000  0.00  0.00           C+0
HETATM  137  C   UNK     0     -16.679   2.157   0.000  0.00  0.00           C+0
HETATM  138  C   UNK     0     -17.299   3.567   0.000  0.00  0.00           C+0
HETATM  139  C   UNK     0     -18.829   3.735   0.000  0.00  0.00           C+0
HETATM  140  C   UNK     0     -19.741   2.494   0.000  0.00  0.00           C+0
HETATM  141  C   UNK     0     -19.121   1.084   0.000  0.00  0.00           C+0
HETATM  142  C   UNK     0     -17.591   0.915   0.000  0.00  0.00           C+0
HETATM  143  C   UNK     0     -10.666  -0.367   0.000  0.00  0.00           C+0
HETATM  144  O   UNK     0     -12.132  -0.839   0.000  0.00  0.00           O+0
HETATM  145  C   UNK     0      -5.688  -1.296   0.000  0.00  0.00           C+0
HETATM  146  C   UNK     0      -7.048  -2.019   0.000  0.00  0.00           C+0
HETATM  147  C   UNK     0      -4.382  -2.112   0.000  0.00  0.00           C+0
HETATM  148  C   UNK     0      -4.436  -3.651   0.000  0.00  0.00           C+0
HETATM  149  C   UNK     0       3.979   1.320   0.000  0.00  0.00           C+0
HETATM  150  C   UNK     0       5.517   1.381   0.000  0.00  0.00           C+0
HETATM  151  O   UNK     0       3.434  -0.120   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   94                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14  149                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   16                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25  145                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29  143                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33  136                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37  128                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53  127                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61  121                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65  118                                                  
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   71                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72   67                                                  
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75                                                       
CONECT   75   74   76  113                                                  
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79                                                       
CONECT   79   78   80  105                                                  
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80   83                                                       
CONECT   83   82   84   98                                                  
CONECT   84   83   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84   87                                                       
CONECT   87   86   88   95                                                  
CONECT   88   87   89   90                                                  
CONECT   89   88                                                            
CONECT   90   88   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92    5                                                       
CONECT   95   87   96   97                                                  
CONECT   96   95                                                            
CONECT   97   95                                                            
CONECT   98   83   99                                                       
CONECT   99   98  100  104                                                  
CONECT  100   99  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101  103                                                       
CONECT  103  102  104                                                       
CONECT  104  103   99                                                       
CONECT  105   79  106                                                       
CONECT  106  105  107  111                                                  
CONECT  107  106  108                                                       
CONECT  108  107  109                                                       
CONECT  109  108  110  112                                                  
CONECT  110  109  111                                                       
CONECT  111  110  106                                                       
CONECT  112  109                                                            
CONECT  113   75  114                                                       
CONECT  114  113  115                                                       
CONECT  115  114  116  117                                                  
CONECT  116  115                                                            
CONECT  117  115                                                            
CONECT  118   64  119  120                                                  
CONECT  119  118                                                            
CONECT  120  118                                                            
CONECT  121   60  122                                                       
CONECT  122  121  123  126                                                  
CONECT  123  122  124                                                       
CONECT  124  123  125                                                       
CONECT  125  124  126                                                       
CONECT  126  125  122                                                       
CONECT  127   52                                                            
CONECT  128   36  129                                                       
CONECT  129  128  130  134                                                  
CONECT  130  129  131                                                       
CONECT  131  130  132                                                       
CONECT  132  131  133  135                                                  
CONECT  133  132  134                                                       
CONECT  134  133  129                                                       
CONECT  135  132                                                            
CONECT  136   32  137                                                       
CONECT  137  136  138  142                                                  
CONECT  138  137  139                                                       
CONECT  139  138  140                                                       
CONECT  140  139  141                                                       
CONECT  141  140  142                                                       
CONECT  142  141  137                                                       
CONECT  143   28  144                                                       
CONECT  144  143                                                            
CONECT  145   24  146  147                                                  
CONECT  146  145                                                            
CONECT  147  145  148                                                       
CONECT  148  147                                                            
CONECT  149   13  150  151                                                  
CONECT  150  149                                                            
CONECT  151  149                                                            
MASTER        0    0    0    0    0    0    0    0  151    0  316    0
END

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3D PDB for #<Metabolite:0x00007f9abdc633b0>
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SMILES for #<Metabolite:0x00007f9abdc633b0>
CCC(C)C1NC(=O)CNC(=O)C(NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CCC(O)=O)NC(=O)C2CCCN2C(=O)C(NC(=O)C(CC2=CN=CN2)NC(=O)CNC(=O)C(C)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(NC(=O)C2CCCN2C(=O)C(NC(=O)CNC1=O)C(C)O)C(C)CC)C(C)C)C(C)C
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INCHI for #<Metabolite:0x00007f9abdc633b0>
InChI=1S/C101H139N23O27/c1-11-55(7)84-98(148)108-50-80(134)119-86(58(10)126)101(151)124-38-20-26-74(124)96(146)122-85(56(8)12-2)99(149)117-72(51-125)94(144)116-68(39-59-21-15-13-16-22-59)90(140)113-67(41-61-27-31-64(127)32-28-61)88(138)106-46-76(130)103-45-75(129)104-47-77(131)110-57(9)87(137)105-48-78(132)111-71(43-63-44-102-52-109-63)93(143)121-83(54(5)6)100(150)123-37-19-25-73(123)95(145)112-66(35-36-81(135)136)89(139)114-69(42-62-29-33-65(128)34-30-62)91(141)115-70(40-60-23-17-14-18-24-60)92(142)120-82(53(3)4)97(147)107-49-79(133)118-84/h13-18,21-24,27-34,44,52-58,66-74,82-86,125-128H,11-12,19-20,25-26,35-43,45-51H2,1-10H3,(H,102,109)(H,103,130)(H,104,129)(H,105,137)(H,106,138)(H,107,147)(H,108,148)(H,110,131)(H,111,132)(H,112,145)(H,113,140)(H,114,139)(H,115,141)(H,116,144)(H,117,149)(H,118,133)(H,119,134)(H,120,142)(H,121,143)(H,122,146)(H,135,136)
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Synonyms
ValueSource
3-[18,57-Dibenzyl-9,63-bis(butan-2-yl)-5,8,11,14,17,20,23,26,35,38,41,44,47,50,53,56,59,62,65-nonadecahydroxy-3-(1-hydroxyethyl)-60-(hydroxymethyl)-21,54-bis[(4-hydroxyphenyl)methyl]-36-[(1H-imidazol-5-yl)methyl]-42-methyl-2,32-dioxo-15,33-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,31,34,37,40,43,46,49,52,55,58,61,64-henicosaazatricyclo[64.3.0.0,]nonahexaconta-4,7,10,13,16,19,22,25,34,37,40,43,46,49,52,55,58,61,64-nonadecaen-24-yl]propanoateGenerator
Molecular FormulaC101H139N23O27
Average Mass2107.357
Monoisotopic Mass2106.021076308
IUPAC Name3-[18,57-dibenzyl-9,63-bis(butan-2-yl)-3-(1-hydroxyethyl)-60-(hydroxymethyl)-21,54-bis[(4-hydroxyphenyl)methyl]-36-[(1H-imidazol-5-yl)methyl]-42-methyl-2,5,8,11,14,17,20,23,26,32,35,38,41,44,47,50,53,56,59,62,65-henicosaoxo-15,33-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,31,34,37,40,43,46,49,52,55,58,61,64-henicosaazatricyclo[64.3.0.0^{27,31}]nonahexacontan-24-yl]propanoic acid
Traditional Name3-[18,57-dibenzyl-3-(1-hydroxyethyl)-60-(hydroxymethyl)-21,54-bis[(4-hydroxyphenyl)methyl]-36-(3H-imidazol-4-ylmethyl)-15,33-diisopropyl-42-methyl-2,5,8,11,14,17,20,23,26,32,35,38,41,44,47,50,53,56,59,62,65-henicosaoxo-9,63-bis(sec-butyl)-1,4,7,10,13,16,19,22,25,31,34,37,40,43,46,49,52,55,58,61,64-henicosaazatricyclo[64.3.0.0^{27,31}]nonahexacontan-24-yl]propanoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)C1NC(=O)CNC(=O)C(NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CCC(O)=O)NC(=O)C2CCCN2C(=O)C(NC(=O)C(CC2=CN=CN2)NC(=O)CNC(=O)C(C)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(NC(=O)C2CCCN2C(=O)C(NC(=O)CNC1=O)C(C)O)C(C)CC)C(C)C)C(C)C
InChI Identifier
InChI=1S/C101H139N23O27/c1-11-55(7)84-98(148)108-50-80(134)119-86(58(10)126)101(151)124-38-20-26-74(124)96(146)122-85(56(8)12-2)99(149)117-72(51-125)94(144)116-68(39-59-21-15-13-16-22-59)90(140)113-67(41-61-27-31-64(127)32-28-61)88(138)106-46-76(130)103-45-75(129)104-47-77(131)110-57(9)87(137)105-48-78(132)111-71(43-63-44-102-52-109-63)93(143)121-83(54(5)6)100(150)123-37-19-25-73(123)95(145)112-66(35-36-81(135)136)89(139)114-69(42-62-29-33-65(128)34-30-62)91(141)115-70(40-60-23-17-14-18-24-60)92(142)120-82(53(3)4)97(147)107-49-79(133)118-84/h13-18,21-24,27-34,44,52-58,66-74,82-86,125-128H,11-12,19-20,25-26,35-43,45-51H2,1-10H3,(H,102,109)(H,103,130)(H,104,129)(H,105,137)(H,106,138)(H,107,147)(H,108,148)(H,110,131)(H,111,132)(H,112,145)(H,113,140)(H,114,139)(H,115,141)(H,116,144)(H,117,149)(H,118,133)(H,119,134)(H,120,142)(H,121,143)(H,122,146)(H,135,136)
InChI KeyTVZWTTNULXZYTK-UHFFFAOYSA-N