MiMeDB: Showing metabocard for Sakacin 674 (MMDBc0003317)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 21:24:34 UTC

Update Date

2022-08-31 06:20:45 UTC

Metabolite ID

MMDBc0003317

Metabolite Identification

Common Name

Sakacin 674

Description

Sakacin 674 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 Sakacin 674.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142123242D          

141143  0  0  0  0            999 V2000
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M  END


  Mrv1652305142123242D          

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M  END
> <DATABASE_ID>
MMDBc0003317

> <DATABASE_NAME>
MIME

> <SMILES>
CSCCC(N)C(O)=NC(CCCCN)C(O)=NC(CCC(O)=N)C(O)=NC(CC1=CC=CC=C1)C(O)=NC(CC(O)=N)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=NC(CC(C)C)C(O)=NC(CO)C(O)=NC(CC1=CN=CN1)C(O)=NC(CCCCN)C(O)=NC(CC(O)=O)C(O)=NC(CC(C)C)C(O)=NC(C)C(O)=NC(C(C)C)C(O)=NC(C(C)C)C(O)=NC(C(C)C)C(O)=NCC(O)=NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C91H144N24O25S/c1-46(2)34-60(81(130)101-51(11)76(125)113-74(49(7)8)90(139)115-75(50(9)10)91(140)114-73(48(5)6)89(138)99-42-70(120)98-43-72(123)124)105-87(136)66(40-71(121)122)111-79(128)58(23-17-19-32-93)103-85(134)64(38-54-41-97-45-100-54)109-88(137)67(44-116)112-82(131)61(35-47(3)4)106-83(132)63(37-53-24-26-55(117)27-25-53)108-86(135)65(39-69(96)119)110-84(133)62(36-52-20-14-13-15-21-52)107-80(129)59(28-29-68(95)118)104-78(127)57(22-16-18-31-92)102-77(126)56(94)30-33-141-12/h13-15,20-21,24-27,41,45-51,56-67,73-75,116-117H,16-19,22-23,28-40,42-44,92-94H2,1-12H3,(H2,95,118)(H2,96,119)(H,97,100)(H,98,120)(H,99,138)(H,101,130)(H,102,126)(H,103,134)(H,104,127)(H,105,136)(H,106,132)(H,107,129)(H,108,135)(H,109,137)(H,110,133)(H,111,128)(H,112,131)(H,113,125)(H,114,140)(H,115,139)(H,121,122)(H,123,124)

> <INCHI_KEY>
BVUJZFIJFGKUGQ-UHFFFAOYSA-N

> <FORMULA>
C91H144N24O25S

> <MOLECULAR_WEIGHT>
2006.36

> <EXACT_MASS>
2005.045517407

> <JCHEM_ACCEPTOR_COUNT>
48

> <JCHEM_ATOM_COUNT>
285

> <JCHEM_AVERAGE_POLARIZABILITY>
212.79275610329776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
29

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[6-amino-2-({2-[(2-{[2-({2-[(2-{[2-({2-[(6-amino-2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene}amino)-1-hydroxyhexylidene]amino}-3-[(1-{[1-({1-[(1-{[1-({[(carboxymethyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]propanoic acid

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
8.234422334333333

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9384161190731333

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5297094496548884

> <JCHEM_POLAR_SURFACE_AREA>
863.9900000000006

> <JCHEM_REFRACTIVITY>
539.1843999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
67

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[6-amino-2-({2-[(2-{[2-({2-[(2-{[2-({2-[(6-amino-2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-(3H-imidazol-4-yl)propylidene}amino)-1-hydroxyhexylidene]amino}-3-({1-[(1-{[1-({1-[(1-{[(carboxymethyl-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)propanoic 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     -22.673  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -24.006   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -32.008 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -30.675 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -26.674  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -25.340  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -18.672   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -20.005   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -21.339   6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -21.339   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -14.744   8.614   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -30.675 -16.170   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -15.004  11.092   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -30.675 -11.550   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -24.006 -12.320   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -17.338   2.310   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -29.341 -12.320   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -25.340 -11.550   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0     -18.672   1.540   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0     -29.341 -13.860   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0     -24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0     -26.674 -12.320   0.000  0.00  0.00           C+0
HETATM   92  N   UNK     0       9.336   2.310   0.000  0.00  0.00           N+0
HETATM   93  N   UNK     0     -22.673   6.930   0.000  0.00  0.00           N+0
HETATM   94  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   95  N   UNK     0       5.335  -9.240   0.000  0.00  0.00           N+0
HETATM   96  N   UNK     0      -6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   97  N   UNK     0     -15.774   9.758   0.000  0.00  0.00           N+0
HETATM   98  N   UNK     0     -29.341 -18.480   0.000  0.00  0.00           N+0
HETATM   99  N   UNK     0     -30.675 -14.630   0.000  0.00  0.00           N+0
HETATM  100  N   UNK     0     -13.498  10.772   0.000  0.00  0.00           N+0
HETATM  101  N   UNK     0     -21.339  -3.080   0.000  0.00  0.00           N+0
HETATM  102  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
HETATM  103  N   UNK     0     -14.670   6.930   0.000  0.00  0.00           N+0
HETATM  104  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM  105  N   UNK     0     -18.672  -0.000   0.000  0.00  0.00           N+0
HETATM  106  N   UNK     0      -4.001   3.850   0.000  0.00  0.00           N+0
HETATM  107  N   UNK     0      -0.000  -4.620   0.000  0.00  0.00           N+0
HETATM  108  N   UNK     0      -2.667  -0.000   0.000  0.00  0.00           N+0
HETATM  109  N   UNK     0     -10.669   6.160   0.000  0.00  0.00           N+0
HETATM  110  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM  111  N   UNK     0     -17.338   3.850   0.000  0.00  0.00           N+0
HETATM  112  N   UNK     0      -8.002   4.620   0.000  0.00  0.00           N+0
HETATM  113  N   UNK     0     -22.673  -6.930   0.000  0.00  0.00           N+0
HETATM  114  N   UNK     0     -28.007 -11.550   0.000  0.00  0.00           N+0
HETATM  115  N   UNK     0     -25.340 -10.010   0.000  0.00  0.00           N+0
HETATM  116  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0     -28.007 -16.170   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0     -17.338  -0.770   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0     -14.670  -0.770   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0     -29.341 -21.560   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0     -26.674 -21.560   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0     -24.006  -4.620   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0       7.574  -6.636   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0       4.906  -1.064   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0     -14.670   3.850   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0       2.239  -6.636   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0     -18.672  -3.080   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0     -13.337   4.620   0.000  0.00  0.00           O+0
HETATM  135  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM  136  O   UNK     0     -20.005   2.310   0.000  0.00  0.00           O+0
HETATM  137  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM  138  O   UNK     0     -28.007 -14.630   0.000  0.00  0.00           O+0
HETATM  139  O   UNK     0     -22.673 -10.010   0.000  0.00  0.00           O+0
HETATM  140  O   UNK     0     -26.674 -13.860   0.000  0.00  0.00           O+0
HETATM  141  S   UNK     0      12.003  -5.390   0.000  0.00  0.00           S+0
CONECT    1   46                                                            
CONECT    2   46                                                            
CONECT    3   47                                                            
CONECT    4   47                                                            
CONECT    5   48                                                            
CONECT    6   48                                                            
CONECT    7   49                                                            
CONECT    8   49                                                            
CONECT    9   50                                                            
CONECT   10   50                                                            
CONECT   11   51                                                            
CONECT   12  141                                                            
CONECT   13   14   15                                                       
CONECT   14   13   20                                                       
CONECT   15   13   21                                                       
CONECT   16   18   22                                                       
CONECT   17   19   23                                                       
CONECT   18   16   31                                                       
CONECT   19   17   32                                                       
CONECT   20   14   52                                                       
CONECT   21   15   52                                                       
CONECT   22   16   57                                                       
CONECT   23   17   58                                                       
CONECT   24   26   53                                                       
CONECT   25   27   53                                                       
CONECT   26   24   55                                                       
CONECT   27   25   55                                                       
CONECT   28   29   59                                                       
CONECT   29   28   68                                                       
CONECT   30   33   56                                                       
CONECT   31   18   92                                                       
CONECT   32   19   93                                                       
CONECT   33   30  141                                                       
CONECT   34   46   60                                                       
CONECT   35   47   61                                                       
CONECT   36   52   62                                                       
CONECT   37   53   63                                                       
CONECT   38   54   64                                                       
CONECT   39   65   69                                                       
CONECT   40   66   71                                                       
CONECT   41   54   97                                                       
CONECT   42   70   99                                                       
CONECT   43   72   98                                                       
CONECT   44   67  116                                                       
CONECT   45   97  100                                                       
CONECT   46    1    2   34                                                  
CONECT   47    3    4   35                                                  
CONECT   48    5    6   73                                                  
CONECT   49    7    8   74                                                  
CONECT   50    9   10   75                                                  
CONECT   51   11   76  101                                                  
CONECT   52   20   21   36                                                  
CONECT   53   24   25   37                                                  
CONECT   54   38   41  100                                                  
CONECT   55   26   27  117                                                  
CONECT   56   30   77   94                                                  
CONECT   57   22   78  102                                                  
CONECT   58   23   79  103                                                  
CONECT   59   28   80  104                                                  
CONECT   60   34   81  105                                                  
CONECT   61   35   82  106                                                  
CONECT   62   36   84  107                                                  
CONECT   63   37   83  108                                                  
CONECT   64   38   85  109                                                  
CONECT   65   39   86  110                                                  
CONECT   66   40   87  111                                                  
CONECT   67   44   88  112                                                  
CONECT   68   29   95  118                                                  
CONECT   69   39   96  119                                                  
CONECT   70   42   98  120                                                  
CONECT   71   40  121  122                                                  
CONECT   72   43  123  124                                                  
CONECT   73   48   89  114                                                  
CONECT   74   49   90  113                                                  
CONECT   75   50   91  115                                                  
CONECT   76   51  113  125                                                  
CONECT   77   56  102  126                                                  
CONECT   78   57  104  127                                                  
CONECT   79   58  111  128                                                  
CONECT   80   59  107  129                                                  
CONECT   81   60  101  130                                                  
CONECT   82   61  112  131                                                  
CONECT   83   63  106  132                                                  
CONECT   84   62  110  133                                                  
CONECT   85   64  103  134                                                  
CONECT   86   65  108  135                                                  
CONECT   87   66  105  136                                                  
CONECT   88   67  109  137                                                  
CONECT   89   73   99  138                                                  
CONECT   90   74  115  139                                                  
CONECT   91   75  114  140                                                  
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   56                                                            
CONECT   95   68                                                            
CONECT   96   69                                                            
CONECT   97   41   45                                                       
CONECT   98   43   70                                                       
CONECT   99   42   89                                                       
CONECT  100   45   54                                                       
CONECT  101   51   81                                                       
CONECT  102   57   77                                                       
CONECT  103   58   85                                                       
CONECT  104   59   78                                                       
CONECT  105   60   87                                                       
CONECT  106   61   83                                                       
CONECT  107   62   80                                                       
CONECT  108   63   86                                                       
CONECT  109   64   88                                                       
CONECT  110   65   84                                                       
CONECT  111   66   79                                                       
CONECT  112   67   82                                                       
CONECT  113   74   76                                                       
CONECT  114   73   91                                                       
CONECT  115   75   90                                                       
CONECT  116   44                                                            
CONECT  117   55                                                            
CONECT  118   68                                                            
CONECT  119   69                                                            
CONECT  120   70                                                            
CONECT  121   71                                                            
CONECT  122   71                                                            
CONECT  123   72                                                            
CONECT  124   72                                                            
CONECT  125   76                                                            
CONECT  126   77                                                            
CONECT  127   78                                                            
CONECT  128   79                                                            
CONECT  129   80                                                            
CONECT  130   81                                                            
CONECT  131   82                                                            
CONECT  132   83                                                            
CONECT  133   84                                                            
CONECT  134   85                                                            
CONECT  135   86                                                            
CONECT  136   87                                                            
CONECT  137   88                                                            
CONECT  138   89                                                            
CONECT  139   90                                                            
CONECT  140   91                                                            
CONECT  141   12   33                                                       
MASTER        0    0    0    0    0    0    0    0  141    0  286    0
END

Synonyms

Not Available

Molecular Formula

C₉₁H₁₄₄N₂₄O₂₅S

Average Mass

2006.36

Monoisotopic Mass

2005.045517407

IUPAC Name

3-{[6-amino-2-({2-[(2-{[2-({2-[(2-{[2-({2-[(6-amino-2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene}amino)-1-hydroxyhexylidene]amino}-3-[(1-{[1-({1-[(1-{[1-({[(carboxymethyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]propanoic acid

Traditional Name

3-{[6-amino-2-({2-[(2-{[2-({2-[(2-{[2-({2-[(6-amino-2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-(3H-imidazol-4-yl)propylidene}amino)-1-hydroxyhexylidene]amino}-3-({1-[(1-{[1-({1-[(1-{[(carboxymethyl-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CSCCC(N)C(O)=NC(CCCCN)C(O)=NC(CCC(O)=N)C(O)=NC(CC1=CC=CC=C1)C(O)=NC(CC(O)=N)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=NC(CC(C)C)C(O)=NC(CO)C(O)=NC(CC1=CN=CN1)C(O)=NC(CCCCN)C(O)=NC(CC(O)=O)C(O)=NC(CC(C)C)C(O)=NC(C)C(O)=NC(C(C)C)C(O)=NC(C(C)C)C(O)=NC(C(C)C)C(O)=NCC(O)=NCC(O)=O

InChI Identifier

InChI=1S/C91H144N24O25S/c1-46(2)34-60(81(130)101-51(11)76(125)113-74(49(7)8)90(139)115-75(50(9)10)91(140)114-73(48(5)6)89(138)99-42-70(120)98-43-72(123)124)105-87(136)66(40-71(121)122)111-79(128)58(23-17-19-32-93)103-85(134)64(38-54-41-97-45-100-54)109-88(137)67(44-116)112-82(131)61(35-47(3)4)106-83(132)63(37-53-24-26-55(117)27-25-53)108-86(135)65(39-69(96)119)110-84(133)62(36-52-20-14-13-15-21-52)107-80(129)59(28-29-68(95)118)104-78(127)57(22-16-18-31-92)102-77(126)56(94)30-33-141-12/h13-15,20-21,24-27,41,45-51,56-67,73-75,116-117H,16-19,22-23,28-40,42-44,92-94H2,1-12H3,(H2,95,118)(H2,96,119)(H,97,100)(H,98,120)(H,99,138)(H,101,130)(H,102,126)(H,103,134)(H,104,127)(H,105,136)(H,106,132)(H,107,129)(H,108,135)(H,109,137)(H,110,133)(H,111,128)(H,112,131)(H,113,125)(H,114,140)(H,115,139)(H,121,122)(H,123,124)

InChI Key

BVUJZFIJFGKUGQ-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
Phenylalanine or derivatives
Histidine or derivatives
Glutamine or derivatives
Methionine or derivatives
Asparagine or derivatives
Aspartic acid or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Valine or derivatives
Alpha-amino acid amide
Serine or derivatives
Alanine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Amphetamine or derivatives
Imidazolyl carboxylic acid derivative
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Heteroaromatic compound
Azole
Imidazole
Primary carboxylic acid amide
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Dialkylthioether
Organoheterocyclic compound
Azacycle
Sulfenyl compound
Thioether
Carboxylic acid derivative
Carboxylic acid
Primary amine
Organic nitrogen compound
Organic oxygen compound
Primary aliphatic amine
Organopnictogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Amine
Primary alcohol
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	0.061 g/L	ALOGPS
logP	0.81	ALOGPS
logP	8.23	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	2.53	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	48	ChemAxon
Hydrogen Donor Count	29	ChemAxon
Polar Surface Area	863.99 Å²	ChemAxon
Rotatable Bond Count	67	ChemAxon
Refractivity	539.18 m³·mol⁻¹	ChemAxon
Polarizability	212.79 Å³	ChemAxon
Number of Rings	3	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	Firmicutes	1	Human	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

78443925

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583804

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 Sakacin 674 (MMDBc0003317)

MOL for #<Metabolite:0x00007fdb2d8442b0>

3D MOL for #<Metabolite:0x00007fdb2d8442b0>

3D SDF for #<Metabolite:0x00007fdb2d8442b0>

3D-SDF for #<Metabolite:0x00007fdb2d8442b0>

PDB for #<Metabolite:0x00007fdb2d8442b0>

3D PDB for #<Metabolite:0x00007fdb2d8442b0>

SMILES for #<Metabolite:0x00007fdb2d8442b0>

INCHI for #<Metabolite:0x00007fdb2d8442b0>

Structure for #<Metabolite:0x00007fdb2d8442b0>

3D Structure for #<Metabolite:0x00007fdb2d8442b0>