MiMeDB: Showing metabocard for Linocin M18 (MMDBc0002223)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 20:41:31 UTC

Update Date

2022-08-31 06:19:04 UTC

Metabolite ID

MMDBc0002223

Metabolite Identification

Common Name

Linocin M18

Description

Linocin M18 belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Linocin M18 is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142122412D          

143146  0  0  0  0            999 V2000
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M  END


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133 82  1  0  0  0  0
134 83  1  0  0  0  0
135 84  1  0  0  0  0
136 85  1  0  0  0  0
137 86  1  0  0  0  0
138 87  1  0  0  0  0
139 88  2  0  0  0  0
140 89  2  0  0  0  0
141 90  2  0  0  0  0
142 90  1  0  0  0  0
143 13  1  0  0  0  0
143 37  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0002223

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)C(N=C(O)C(CCC(O)=O)N=C(O)C(C)N=C(O)C(C)N=C(O)C(C)N=C(O)C1CCCN1C(=O)CN=C(O)C1CCCN1C(=O)C(N=C(O)C1CCCN1C(=O)C(C)N=C(O)C(CC(C)C)N=C(O)C(CCC(O)=O)N=C(O)C(CCCNC(N)=N)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC(C)C)N=C(O)C(CC(O)=N)N=C(O)C(CC(O)=N)N=C(O)C(N)CCSC)C(C)CC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C91H146N24O27S/c1-14-46(7)71(89(140)115-36-18-21-63(115)85(136)98-43-68(119)113-34-17-22-64(113)86(137)101-49(10)74(125)99-48(9)73(124)100-50(11)75(126)103-57(29-31-70(122)123)79(130)112-72(90(141)142)47(8)15-2)111-87(138)65-23-19-35-114(65)88(139)51(12)102-80(131)58(38-44(3)4)107-78(129)56(28-30-69(120)121)105-77(128)55(20-16-33-97-91(95)96)104-82(133)60(40-52-24-26-53(116)27-25-52)109-81(132)59(39-45(5)6)108-84(135)62(42-67(94)118)110-83(134)61(41-66(93)117)106-76(127)54(92)32-37-143-13/h24-27,44-51,54-65,71-72,116H,14-23,28-43,92H2,1-13H3,(H2,93,117)(H2,94,118)(H,98,136)(H,99,125)(H,100,124)(H,101,137)(H,102,131)(H,103,126)(H,104,133)(H,105,128)(H,106,127)(H,107,129)(H,108,135)(H,109,132)(H,110,134)(H,111,138)(H,112,130)(H,120,121)(H,122,123)(H,141,142)(H4,95,96,97)

> <INCHI_KEY>
GZNURBUEENTXCG-UHFFFAOYSA-N

> <FORMULA>
C91H146N24O27S

> <MOLECULAR_WEIGHT>
2040.37

> <EXACT_MASS>
2039.050996711

> <JCHEM_ACCEPTOR_COUNT>
48

> <JCHEM_ATOM_COUNT>
289

> <JCHEM_AVERAGE_POLARIZABILITY>
214.71277092788915

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
27

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-4-{[1-({1-[2-({1-[2-({2-[2-({1-[(1-{[1-({3-carboxy-1-[(1-carboxy-2-methylbutyl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-oxoethyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
4.617489413202128

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
3.2391692132769

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8457927983214057

> <JCHEM_PKA_STRONGEST_BASIC>
11.899118763089618

> <JCHEM_POLAR_SURFACE_AREA>
857.9900000000007

> <JCHEM_REFRACTIVITY>
549.0734

> <JCHEM_ROTATABLE_BOND_COUNT>
61

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-4-{[1-({1-[2-({1-[2-({2-[2-({1-[(1-{[1-({3-carboxy-1-[(1-carboxy-2-methylbutyl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-oxoethyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}butanoic 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     -18.152  -4.641   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -34.541 -35.813   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.441  -6.702   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -35.181 -32.800   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -26.666 -21.544   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -26.986 -20.037   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -26.850 -27.093   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -20.005  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -17.832  -6.147   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -33.396 -34.782   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -29.193 -13.360   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -18.235 -13.379   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.567 -10.070   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -19.741 -13.699   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -29.353 -14.892   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.107 -10.070   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.337   7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.670   5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.670   8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -33.533 -27.727   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -33.853 -26.220   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -17.338  10.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -27.686 -13.040   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.091  -8.605   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -18.074 -11.847   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -18.672  10.780   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.003   5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -21.339   6.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -20.005   0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -24.479 -13.289   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -18.977  -7.178   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -33.716 -33.276   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -27.810 -22.574   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -28.451 -19.562   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -28.314 -26.617   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -16.004   7.700   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -17.338   8.470   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -32.068 -28.202   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -14.670   0.770   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -20.005   5.390   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -18.672   1.540   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -20.511 -12.365   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -27.947 -15.518   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -14.583  -8.605   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -22.673   5.390   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -21.339   1.540   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -25.385 -14.535   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -35.317 -25.744   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -18.656  -8.684   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -32.572 -32.246   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -27.490 -24.081   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -29.595 -20.592   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -29.459 -27.648   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -18.672   7.700   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -31.748 -29.709   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -10.669   3.080   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -20.005   3.850   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -17.338   0.770   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -22.043 -12.204   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0     -27.626 -17.025   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0     -16.047  -8.129   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0     -13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0     -19.801  -9.714   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0     -31.107 -32.722   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   92  N   UNK     0     -15.806   8.631   0.000  0.00  0.00           N+0
HETATM   93  N   UNK     0     -24.006   6.160   0.000  0.00  0.00           N+0
HETATM   94  N   UNK     0     -22.673   0.770   0.000  0.00  0.00           N+0
HETATM   95  N   UNK     0      -1.334   5.390   0.000  0.00  0.00           N+0
HETATM   96  N   UNK     0       0.000   3.080   0.000  0.00  0.00           N+0
HETATM   97  N   UNK     0      -2.667   3.080   0.000  0.00  0.00           N+0
HETATM   98  N   UNK     0     -22.948 -13.450   0.000  0.00  0.00           N+0
HETATM   99  N   UNK     0     -29.275 -22.098   0.000  0.00  0.00           N+0
HETATM  100  N   UNK     0     -28.635 -25.111   0.000  0.00  0.00           N+0
HETATM  101  N   UNK     0     -28.771 -18.055   0.000  0.00  0.00           N+0
HETATM  102  N   UNK     0     -12.003  -3.850   0.000  0.00  0.00           N+0
HETATM  103  N   UNK     0     -30.923 -27.172   0.000  0.00  0.00           N+0
HETATM  104  N   UNK     0      -9.336   3.850   0.000  0.00  0.00           N+0
HETATM  105  N   UNK     0      -6.668   0.770   0.000  0.00  0.00           N+0
HETATM  106  N   UNK     0     -18.672   6.160   0.000  0.00  0.00           N+0
HETATM  107  N   UNK     0      -8.002  -3.080   0.000  0.00  0.00           N+0
HETATM  108  N   UNK     0     -16.004   1.540   0.000  0.00  0.00           N+0
HETATM  109  N   UNK     0     -13.337   3.080   0.000  0.00  0.00           N+0
HETATM  110  N   UNK     0     -18.672   3.080   0.000  0.00  0.00           N+0
HETATM  111  N   UNK     0     -17.192  -9.160   0.000  0.00  0.00           N+0
HETATM  112  N   UNK     0     -32.892 -30.739   0.000  0.00  0.00           N+0
HETATM  113  N   UNK     0     -26.916 -14.374   0.000  0.00  0.00           N+0
HETATM  114  N   UNK     0     -13.337  -7.700   0.000  0.00  0.00           N+0
HETATM  115  N   UNK     0     -19.481 -11.221   0.000  0.00  0.00           N+0
HETATM  116  O   UNK     0     -17.536   7.539   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0     -22.673   3.850   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0     -21.339   3.080   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0     -24.758 -15.942   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0     -36.462 -26.775   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0     -35.638 -24.238   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0     -26.026 -24.557   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0     -31.060 -20.116   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0     -29.139 -29.154   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0     -20.005   8.470   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0      -9.336   0.770   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0     -30.283 -30.185   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0     -10.669  -1.540   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0     -12.003   0.770   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0     -21.537   4.011   0.000  0.00  0.00           O+0
HETATM  135  O   UNK     0     -17.338  -0.770   0.000  0.00  0.00           O+0
HETATM  136  O   UNK     0     -22.669 -10.797   0.000  0.00  0.00           O+0
HETATM  137  O   UNK     0     -26.162 -17.501   0.000  0.00  0.00           O+0
HETATM  138  O   UNK     0     -16.367  -6.623   0.000  0.00  0.00           O+0
HETATM  139  O   UNK     0     -14.670  -5.390   0.000  0.00  0.00           O+0
HETATM  140  O   UNK     0     -21.265  -9.238   0.000  0.00  0.00           O+0
HETATM  141  O   UNK     0     -29.963 -31.691   0.000  0.00  0.00           O+0
HETATM  142  O   UNK     0     -30.787 -34.228   0.000  0.00  0.00           O+0
HETATM  143  S   UNK     0     -18.672  12.320   0.000  0.00  0.00           S+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3   44                                                            
CONECT    4   44                                                            
CONECT    5   45                                                            
CONECT    6   45                                                            
CONECT    7   46                                                            
CONECT    8   47                                                            
CONECT    9   48                                                            
CONECT   10   49                                                            
CONECT   11   50                                                            
CONECT   12   51                                                            
CONECT   13  143                                                            
CONECT   14    1   46                                                       
CONECT   15    2   47                                                       
CONECT   16   20   33                                                       
CONECT   17   22   34                                                       
CONECT   18   21   36                                                       
CONECT   19   23   35                                                       
CONECT   20   16   55                                                       
CONECT   21   18   63                                                       
CONECT   22   17   64                                                       
CONECT   23   19   65                                                       
CONECT   24   26   52                                                       
CONECT   25   27   52                                                       
CONECT   26   24   53                                                       
CONECT   27   25   53                                                       
CONECT   28   30   56                                                       
CONECT   29   31   57                                                       
CONECT   30   28   69                                                       
CONECT   31   29   70                                                       
CONECT   32   37   54                                                       
CONECT   33   16   97                                                       
CONECT   34   17  113                                                       
CONECT   35   19  114                                                       
CONECT   36   18  115                                                       
CONECT   37   32  143                                                       
CONECT   38   44   58                                                       
CONECT   39   45   59                                                       
CONECT   40   52   60                                                       
CONECT   41   61   66                                                       
CONECT   42   62   67                                                       
CONECT   43   68   98                                                       
CONECT   44    3    4   38                                                  
CONECT   45    5    6   39                                                  
CONECT   46    7   14   71                                                  
CONECT   47    8   15   72                                                  
CONECT   48    9   73   99                                                  
CONECT   49   10   74  101                                                  
CONECT   50   11   75  100                                                  
CONECT   51   12   88  102                                                  
CONECT   52   24   25   40                                                  
CONECT   53   26   27  116                                                  
CONECT   54   32   76   92                                                  
CONECT   55   20   77  104                                                  
CONECT   56   28   78  105                                                  
CONECT   57   29   79  103                                                  
CONECT   58   38   80  107                                                  
CONECT   59   39   81  108                                                  
CONECT   60   40   82  109                                                  
CONECT   61   41   83  106                                                  
CONECT   62   42   84  110                                                  
CONECT   63   21   85  115                                                  
CONECT   64   22   86  113                                                  
CONECT   65   23   87  114                                                  
CONECT   66   41   93  117                                                  
CONECT   67   42   94  118                                                  
CONECT   68   43  113  119                                                  
CONECT   69   30  120  121                                                  
CONECT   70   31  122  123                                                  
CONECT   71   46   89  111                                                  
CONECT   72   47   90  112                                                  
CONECT   73   48  100  124                                                  
CONECT   74   49   99  125                                                  
CONECT   75   50  103  126                                                  
CONECT   76   54  106  127                                                  
CONECT   77   55  105  128                                                  
CONECT   78   56  107  129                                                  
CONECT   79   57  112  130                                                  
CONECT   80   58  102  131                                                  
CONECT   81   59  109  132                                                  
CONECT   82   60  104  133                                                  
CONECT   83   61  110  134                                                  
CONECT   84   62  108  135                                                  
CONECT   85   63   98  136                                                  
CONECT   86   64  101  137                                                  
CONECT   87   65  111  138                                                  
CONECT   88   51  114  139                                                  
CONECT   89   71  115  140                                                  
CONECT   90   72  141  142                                                  
CONECT   91   95   96   97                                                  
CONECT   92   54                                                            
CONECT   93   66                                                            
CONECT   94   67                                                            
CONECT   95   91                                                            
CONECT   96   91                                                            
CONECT   97   33   91                                                       
CONECT   98   43   85                                                       
CONECT   99   48   74                                                       
CONECT  100   50   73                                                       
CONECT  101   49   86                                                       
CONECT  102   51   80                                                       
CONECT  103   57   75                                                       
CONECT  104   55   82                                                       
CONECT  105   56   77                                                       
CONECT  106   61   76                                                       
CONECT  107   58   78                                                       
CONECT  108   59   84                                                       
CONECT  109   60   81                                                       
CONECT  110   62   83                                                       
CONECT  111   71   87                                                       
CONECT  112   72   79                                                       
CONECT  113   34   64   68                                                  
CONECT  114   35   65   88                                                  
CONECT  115   36   63   89                                                  
CONECT  116   53                                                            
CONECT  117   66                                                            
CONECT  118   67                                                            
CONECT  119   68                                                            
CONECT  120   69                                                            
CONECT  121   69                                                            
CONECT  122   70                                                            
CONECT  123   70                                                            
CONECT  124   73                                                            
CONECT  125   74                                                            
CONECT  126   75                                                            
CONECT  127   76                                                            
CONECT  128   77                                                            
CONECT  129   78                                                            
CONECT  130   79                                                            
CONECT  131   80                                                            
CONECT  132   81                                                            
CONECT  133   82                                                            
CONECT  134   83                                                            
CONECT  135   84                                                            
CONECT  136   85                                                            
CONECT  137   86                                                            
CONECT  138   87                                                            
CONECT  139   88                                                            
CONECT  140   89                                                            
CONECT  141   90                                                            
CONECT  142   90                                                            
CONECT  143   13   37                                                       
MASTER        0    0    0    0    0    0    0    0  143    0  292    0
END

Synonyms

Not Available

Molecular Formula

C₉₁H₁₄₆N₂₄O₂₇S

Average Mass

2040.37

Monoisotopic Mass

2039.050996711

IUPAC Name

4-({2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-4-{[1-({1-[2-({1-[2-({2-[2-({1-[(1-{[1-({3-carboxy-1-[(1-carboxy-2-methylbutyl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-oxoethyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}butanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(N=C(O)C(CCC(O)=O)N=C(O)C(C)N=C(O)C(C)N=C(O)C(C)N=C(O)C1CCCN1C(=O)CN=C(O)C1CCCN1C(=O)C(N=C(O)C1CCCN1C(=O)C(C)N=C(O)C(CC(C)C)N=C(O)C(CCC(O)=O)N=C(O)C(CCCNC(N)=N)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC(C)C)N=C(O)C(CC(O)=N)N=C(O)C(CC(O)=N)N=C(O)C(N)CCSC)C(C)CC)C(O)=O

InChI Identifier

InChI=1S/C91H146N24O27S/c1-14-46(7)71(89(140)115-36-18-21-63(115)85(136)98-43-68(119)113-34-17-22-64(113)86(137)101-49(10)74(125)99-48(9)73(124)100-50(11)75(126)103-57(29-31-70(122)123)79(130)112-72(90(141)142)47(8)15-2)111-87(138)65-23-19-35-114(65)88(139)51(12)102-80(131)58(38-44(3)4)107-78(129)56(28-30-69(120)121)105-77(128)55(20-16-33-97-91(95)96)104-82(133)60(40-52-24-26-53(116)27-25-52)109-81(132)59(39-45(5)6)108-84(135)62(42-67(94)118)110-83(134)61(41-66(93)117)106-76(127)54(92)32-37-143-13/h24-27,44-51,54-65,71-72,116H,14-23,28-43,92H2,1-13H3,(H2,93,117)(H2,94,118)(H,98,136)(H,99,125)(H,100,124)(H,101,137)(H,102,131)(H,103,126)(H,104,133)(H,105,128)(H,106,127)(H,107,129)(H,108,135)(H,109,132)(H,110,134)(H,111,138)(H,112,130)(H,120,121)(H,122,123)(H,141,142)(H4,95,96,97)

InChI Key

GZNURBUEENTXCG-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
Alpha peptide
Tyrosine or derivatives
Arginine or derivatives
Phenylalanine or derivatives
Glutamic acid or derivatives
Methionine or derivatives
Asparagine or derivatives
Isoleucine or derivatives
Leucine or derivatives
Proline or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Amphetamine or derivatives
Tricarboxylic acid or derivatives
N-acylpyrrolidine
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
N-acyl-amine
Benzenoid
Fatty amide
Monocyclic benzene moiety
Fatty acyl
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid
Amino acid or derivatives
Guanidine
Carboxamide group
Primary carboxylic acid amide
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Azacycle
Sulfenyl compound
Carboximidamide
Thioether
Organoheterocyclic compound
Dialkylthioether
Organic nitrogen compound
Imine
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.055 g/L	ALOGPS
logP	1.07	ALOGPS
logP	4.62	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.85	ChemAxon
pKa (Strongest Basic)	11.9	ChemAxon
Physiological Charge	-8	ChemAxon
Hydrogen Acceptor Count	48	ChemAxon
Hydrogen Donor Count	27	ChemAxon
Polar Surface Area	857.99 Å²	ChemAxon
Rotatable Bond Count	61	ChemAxon
Refractivity	549.07 m³·mol⁻¹	ChemAxon
Polarizability	214.71 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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	Actinobacteria	1		Metabolic reconstruction

Exposure Sources

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

78443891

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583489

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 Linocin M18 (MMDBc0002223)

MOL for #<Metabolite:0x00007fdb405107e8>

3D MOL for #<Metabolite:0x00007fdb405107e8>

3D SDF for #<Metabolite:0x00007fdb405107e8>

3D-SDF for #<Metabolite:0x00007fdb405107e8>

PDB for #<Metabolite:0x00007fdb405107e8>

3D PDB for #<Metabolite:0x00007fdb405107e8>

SMILES for #<Metabolite:0x00007fdb405107e8>

INCHI for #<Metabolite:0x00007fdb405107e8>

Structure for #<Metabolite:0x00007fdb405107e8>

3D Structure for #<Metabolite:0x00007fdb405107e8>