MiMeDB: Showing metabocard for Microcin J25 (MMDBc0006574)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:43:10 UTC

Update Date

2022-08-31 06:25:41 UTC

Metabolite ID

MMDBc0006574

Metabolite Identification

Common Name

Microcin J25

Description

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[64.3.0.0²⁷,³¹]nonahexaconta-4,7,10,13,16,19,22,25,34,37,40,43,46,49,52,55,58,61,64-nonadecaen-24-yl]propanoic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review very few articles have been published on 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[64.3.0.0²⁷,³¹]nonahexaconta-4,7,10,13,16,19,22,25,34,37,40,43,46,49,52,55,58,61,64-nonadecaen-24-yl]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Microcin J25
  Mrv1652309232003572D          

151158  0  0  0  0            999 V2000
    7.0402    4.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2833    5.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7151    3.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983    4.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189    3.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.6709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9894    2.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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142137  1  0  0  0  0
M  END

Microcin J25
  Mrv1652309232003572D          

151158  0  0  0  0            999 V2000
    7.0402    4.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2833    5.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8637    5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983    4.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189    3.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.6709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565    3.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5595    1.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6908    1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    0.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2669    2.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6766   16.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1761   17.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   17.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   17.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   16.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2998   14.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3978    9.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3343    9.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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

$$$$

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

Synonyms

Value

Source

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]propanoate

Generator

Molecular Formula

C₁₀₁H₁₃₉N₂₃O₂₇

Average Mass

2107.357

Monoisotopic Mass

2106.021076308

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not 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 Key

TVZWTTNULXZYTK-UHFFFAOYSA-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
Cyclic alpha peptide
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Azole
Heteroaromatic compound
Imidazole
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Primary 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	0.084 g/L	ALOGPS
logP	1.95	ALOGPS
logP	-7.3	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.99	ChemAxon
pKa (Strongest Basic)	6.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	25	ChemAxon
Polar Surface Area	740.42 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	535.14 m³·mol⁻¹	ChemAxon
Polarizability	214.52 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum

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	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	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

78444033

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584748

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 Microcin J25 (MMDBc0006574)

MOL for #<Metabolite:0x00007fecf3756178>

3D MOL for #<Metabolite:0x00007fecf3756178>

3D SDF for #<Metabolite:0x00007fecf3756178>

3D-SDF for #<Metabolite:0x00007fecf3756178>

PDB for #<Metabolite:0x00007fecf3756178>

3D PDB for #<Metabolite:0x00007fecf3756178>

SMILES for #<Metabolite:0x00007fecf3756178>

INCHI for #<Metabolite:0x00007fecf3756178>

Structure for #<Metabolite:0x00007fecf3756178>

3D Structure for #<Metabolite:0x00007fecf3756178>