MiMeDB: Showing metabocard for Acinetodin (MMDBc0028116)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 17:45:18 UTC

Update Date

2025-10-07 16:07:49 UTC

Metabolite ID

MMDBc0028116

Metabolite Identification

Common Name

Acinetodin

Description

Acinetodin is a lasso peptide, a unique class of cyclic peptides characterized by their intricate knot-like structure. This compound, along with klebsidin, is produced by human isolates of Acinetobacter gyllenbergii and Klebsiella pneumoniae, as demonstrated through bioinformatic predictions and structural validation (PMID:28106375 ). The chemical structure of acinetodin features a looped backbone with a tail that threads through, forming a stable knot, which is essential for its biological activity. Acinetodin functions primarily as an inhibitor of RNA polymerase, specifically targeting transcription elongation in Escherichia coli, despite showing no sequence similarity to other known lasso peptides like microcin J25 (PMID:28106375 ). Notably, acinetodin's inability to permeate wild-type E. coli distinguishes it from microcin J25, suggesting a potential limitation in its bioavailability or mode of action (PMID:28106375 ). This highlights the complex interplay between its chemical structure and biological function, providing insight into the mechanisms of transcription regulation and the potential for developing novel antimicrobial strategies.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152119452D          

140146  0  0  0  0            999 V2000
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M  END


  Mrv1652305152119452D          

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M  END
> <DATABASE_ID>
MMDBc0028116

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)C1N=C(O)C2CCCN2C(=O)CN=C(O)C(CCCCN)N=C(O)CN=C(O)CN=C(O)CCC(N=C(O)C(CC2=CC=CC=C2)N=C1O)C(O)=NC(C(C)O)C(O)=NC(CC1=CNC2=CC=CC=C12)C(O)=NC(C(C)C)C(O)=NC(C(C)O)C(O)=NC(CCC(O)=O)C(O)=NCC(O)=NC(CC(O)=N)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C92H125N21O27/c1-7-48(4)77-90(138)107-64(36-51-16-9-8-10-17-51)84(132)103-61(30-32-69(119)96-42-70(120)97-43-71(121)101-59(20-13-14-34-93)80(128)99-45-73(123)113-35-15-21-67(113)88(136)110-77)83(131)111-78(49(5)114)92(140)108-65(39-54-41-95-58-19-12-11-18-57(54)58)87(135)109-76(47(2)3)89(137)112-79(50(6)115)91(139)104-60(31-33-74(124)125)81(129)98-44-72(122)102-66(40-68(94)118)86(134)106-63(38-53-24-28-56(117)29-25-53)85(133)105-62(82(130)100-46-75(126)127)37-52-22-26-55(116)27-23-52/h8-12,16-19,22-29,41,47-50,59-67,76-79,95,114-117H,7,13-15,20-21,30-40,42-46,93H2,1-6H3,(H2,94,118)(H,96,119)(H,97,120)(H,98,129)(H,99,128)(H,100,130)(H,101,121)(H,102,122)(H,103,132)(H,104,139)(H,105,133)(H,106,134)(H,107,138)(H,108,140)(H,109,135)(H,110,136)(H,111,131)(H,112,137)(H,124,125)(H,126,127)

> <INCHI_KEY>
FZIYBBAIZQGTHJ-UHFFFAOYSA-N

> <FORMULA>
C92H125N21O27

> <MOLECULAR_WEIGHT>
1957.132

> <EXACT_MASS>
1955.905377849

> <JCHEM_ACCEPTOR_COUNT>
46

> <JCHEM_ATOM_COUNT>
265

> <JCHEM_AVERAGE_POLARIZABILITY>
202.88351548457786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
27

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[2-({2-[(2-{[2-({[20-(4-aminobutyl)-6-benzyl-3-(butan-2-yl)-1,4,7,12,15,18,21-heptahydroxy-24-oxo-3H,6H,9H,10H,11H,14H,17H,20H,23H,24H,26H,27H,28H,28aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclohexacosan-9-yl](hydroxy)methylidene}amino)-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1,3-dihydroxybutylidene]amino}-4-({[(1-{[1-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl}-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)butanoic acid

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
7.313246121999999

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.9701184351348173

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5681070188235005

> <JCHEM_POLAR_SURFACE_AREA>
815.7500000000006

> <JCHEM_REFRACTIVITY>
511.17039999999946

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2-({2-[(2-{[2-({[20-(4-aminobutyl)-6-benzyl-1,4,7,12,15,18,21-heptahydroxy-24-oxo-3-(sec-butyl)-3H,6H,9H,10H,11H,14H,17H,20H,23H,26H,27H,28H,28aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclohexacosan-9-yl](hydroxy)methylidene}amino)-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1,3-dihydroxybutylidene]amino}-4-{[({1-[(1-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl)-C-hydroxycarbonimidoyl]-2-(C-hydroxycarbonimidoyl)ethyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      15.357  -1.252   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.536  -8.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.591 -11.510   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.436  -1.189   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.581  -7.651   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.229 -12.953   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.099   0.097   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.164  -6.428   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.907  -5.079   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.625  -6.459   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.336  -1.041   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      37.810  -1.487   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.015   8.161   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.812   6.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.079   2.165   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.110  -3.761   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.828  -5.142   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.213  -2.095   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.161  -2.986   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.475   8.129   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.498   1.567   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.329 -33.001   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.384 -35.668   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.962 -26.319   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.680 -27.699   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.789 -33.033   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.844 -35.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.165 -25.001   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.883 -26.382   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.135  -1.031   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.958 -18.192   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.338   0.286   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      35.755 -19.510   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.352   6.875   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.209   3.699   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.773  -2.475   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.666 -34.288   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      29.017 -28.986   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      33.145  -4.890   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      35.121 -26.193   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      35.615  -6.085   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.743   2.922   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.609   5.525   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      32.730 -22.240   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.654   6.717   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      35.230 -31.526   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      34.794 -10.192   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.639   0.129   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      27.783  -6.333   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      31.026 -14.271   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.570  -3.793   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.126 -34.319   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      28.220 -27.668   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      34.685  -4.858   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      26.047 -34.382   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      26.626 -25.033   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      35.564  -3.594   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      37.038  -4.040   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.733   6.780   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      33.418 -18.224   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      25.392  -2.381   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      31.408 -32.938   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      30.557 -28.954   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      21.516  -1.126   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      32.402  -6.239   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      33.582 -26.224   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      14.505   2.733   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      35.918 -27.510   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      26.080   1.635   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      22.946   4.239   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      19.070   5.494   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      33.527 -23.557   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      14.451   5.399   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      37.294 -19.478   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      36.027 -32.844   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      33.254 -10.223   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      18.382   1.478   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      28.526  -4.984   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      32.566 -14.239   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      15.936   8.098   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      32.675 -19.573   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      32.948 -32.907   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      26.189  -3.698   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      23.055  -1.094   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      31.354 -30.272   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      32.839 -27.573   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      33.200  -7.557   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      16.045   2.764   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      32.512 -11.573   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      19.179   0.160   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      33.363 -15.557   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      30.066  -4.953   0.000  0.00  0.00           C+0
HETATM   93  N   UNK     0      22.094   8.224   0.000  0.00  0.00           N+0
HETATM   94  N   UNK     0      37.458 -27.479   0.000  0.00  0.00           N+0
HETATM   95  N   UNK     0      37.070  -5.580   0.000  0.00  0.00           N+0
HETATM   96  N   UNK     0      25.283   2.953   0.000  0.00  0.00           N+0
HETATM   97  N   UNK     0      21.406   4.208   0.000  0.00  0.00           N+0
HETATM   98  N   UNK     0      33.472 -20.891   0.000  0.00  0.00           N+0
HETATM   99  N   UNK     0      14.396   8.066   0.000  0.00  0.00           N+0
HETATM  100  N   UNK     0      33.691 -31.558   0.000  0.00  0.00           N+0
HETATM  101  N   UNK     0      18.273   6.812   0.000  0.00  0.00           N+0
HETATM  102  N   UNK     0      32.784 -24.907   0.000  0.00  0.00           N+0
HETATM  103  N   UNK     0      23.852  -2.412   0.000  0.00  0.00           N+0
HETATM  104  N   UNK     0      32.621 -16.906   0.000  0.00  0.00           N+0
HETATM  105  N   UNK     0      30.611 -31.621   0.000  0.00  0.00           N+0
HETATM  106  N   UNK     0      31.299 -27.605   0.000  0.00  0.00           N+0
HETATM  107  N   UNK     0      20.718   0.192   0.000  0.00  0.00           N+0
HETATM  108  N   UNK     0      30.863  -6.270   0.000  0.00  0.00           N+0
HETATM  109  N   UNK     0      32.457  -8.906   0.000  0.00  0.00           N+0
HETATM  110  N   UNK     0      16.842   1.446   0.000  0.00  0.00           N+0
HETATM  111  N   UNK     0      27.729  -3.667   0.000  0.00  0.00           N+0
HETATM  112  N   UNK     0      33.309 -12.890   0.000  0.00  0.00           N+0
HETATM  113  N   UNK     0      13.708   4.050   0.000  0.00  0.00           N+0
HETATM  114  O   UNK     0      26.244  -6.365   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      30.284 -15.620   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      24.507 -34.414   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      25.829 -23.715   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      35.176 -28.860   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      27.620   1.667   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0      23.689   5.588   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      18.327   4.145   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      35.067 -23.526   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0      15.990   5.431   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0      38.037 -18.129   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      38.091 -20.796   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0      35.285 -34.193   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0      37.567 -32.812   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0      16.678   9.447   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0      31.136 -19.604   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0      33.745 -34.225   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0      25.447  -5.047   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0      23.798   0.255   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0      32.894 -30.240   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0      33.636 -28.891   0.000  0.00  0.00           O+0
HETATM  135  O   UNK     0      34.739  -7.525   0.000  0.00  0.00           O+0
HETATM  136  O   UNK     0      16.787   4.113   0.000  0.00  0.00           O+0
HETATM  137  O   UNK     0      30.972 -11.604   0.000  0.00  0.00           O+0
HETATM  138  O   UNK     0      19.371  -1.368   0.000  0.00  0.00           O+0
HETATM  139  O   UNK     0      34.903 -15.526   0.000  0.00  0.00           O+0
HETATM  140  O   UNK     0      30.808  -3.604   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   47                                                            
CONECT    3   47                                                            
CONECT    4   48                                                            
CONECT    5   49                                                            
CONECT    6   50                                                            
CONECT    7    1   48                                                       
CONECT    8    9   10                                                       
CONECT    9    8   16                                                       
CONECT   10    8   17                                                       
CONECT   11   12   18                                                       
CONECT   12   11   19                                                       
CONECT   13   14   20                                                       
CONECT   14   13   34                                                       
CONECT   15   21   35                                                       
CONECT   16    9   51                                                       
CONECT   17   10   51                                                       
CONECT   18   11   57                                                       
CONECT   19   12   58                                                       
CONECT   20   13   59                                                       
CONECT   21   15   67                                                       
CONECT   22   26   52                                                       
CONECT   23   27   52                                                       
CONECT   24   28   53                                                       
CONECT   25   29   53                                                       
CONECT   26   22   55                                                       
CONECT   27   23   55                                                       
CONECT   28   24   56                                                       
CONECT   29   25   56                                                       
CONECT   30   32   61                                                       
CONECT   31   33   60                                                       
CONECT   32   30   69                                                       
CONECT   33   31   74                                                       
CONECT   34   14   93                                                       
CONECT   35   15  113                                                       
CONECT   36   51   64                                                       
CONECT   37   52   62                                                       
CONECT   38   53   63                                                       
CONECT   39   54   65                                                       
CONECT   40   66   68                                                       
CONECT   41   54   95                                                       
CONECT   42   70   96                                                       
CONECT   43   71   97                                                       
CONECT   44   72   98                                                       
CONECT   45   73   99                                                       
CONECT   46   75  100                                                       
CONECT   47    2    3   76                                                  
CONECT   48    4    7   77                                                  
CONECT   49    5   78  114                                                  
CONECT   50    6   79  115                                                  
CONECT   51   16   17   36                                                  
CONECT   52   22   23   37                                                  
CONECT   53   24   25   38                                                  
CONECT   54   39   41   57                                                  
CONECT   55   26   27  116                                                  
CONECT   56   28   29  117                                                  
CONECT   57   18   54   58                                                  
CONECT   58   19   57   95                                                  
CONECT   59   20   80  101                                                  
CONECT   60   31   81  104                                                  
CONECT   61   30   83  103                                                  
CONECT   62   37   82  105                                                  
CONECT   63   38   85  106                                                  
CONECT   64   36   84  107                                                  
CONECT   65   39   87  108                                                  
CONECT   66   40   86  102                                                  
CONECT   67   21   88  113                                                  
CONECT   68   40   94  118                                                  
CONECT   69   32   96  119                                                  
CONECT   70   42   97  120                                                  
CONECT   71   43  101  121                                                  
CONECT   72   44  102  122                                                  
CONECT   73   45  113  123                                                  
CONECT   74   33  124  125                                                  
CONECT   75   46  126  127                                                  
CONECT   76   47   89  109                                                  
CONECT   77   48   90  110                                                  
CONECT   78   49   92  111                                                  
CONECT   79   50   91  112                                                  
CONECT   80   59   99  128                                                  
CONECT   81   60   98  129                                                  
CONECT   82   62  100  130                                                  
CONECT   83   61  111  131                                                  
CONECT   84   64  103  132                                                  
CONECT   85   63  105  133                                                  
CONECT   86   66  106  134                                                  
CONECT   87   65  109  135                                                  
CONECT   88   67  110  136                                                  
CONECT   89   76  112  137                                                  
CONECT   90   77  107  138                                                  
CONECT   91   79  104  139                                                  
CONECT   92   78  108  140                                                  
CONECT   93   34                                                            
CONECT   94   68                                                            
CONECT   95   41   58                                                       
CONECT   96   42   69                                                       
CONECT   97   43   70                                                       
CONECT   98   44   81                                                       
CONECT   99   45   80                                                       
CONECT  100   46   82                                                       
CONECT  101   59   71                                                       
CONECT  102   66   72                                                       
CONECT  103   61   84                                                       
CONECT  104   60   91                                                       
CONECT  105   62   85                                                       
CONECT  106   63   86                                                       
CONECT  107   64   90                                                       
CONECT  108   65   92                                                       
CONECT  109   76   87                                                       
CONECT  110   77   88                                                       
CONECT  111   78   83                                                       
CONECT  112   79   89                                                       
CONECT  113   35   67   73                                                  
CONECT  114   49                                                            
CONECT  115   50                                                            
CONECT  116   55                                                            
CONECT  117   56                                                            
CONECT  118   68                                                            
CONECT  119   69                                                            
CONECT  120   70                                                            
CONECT  121   71                                                            
CONECT  122   72                                                            
CONECT  123   73                                                            
CONECT  124   74                                                            
CONECT  125   74                                                            
CONECT  126   75                                                            
CONECT  127   75                                                            
CONECT  128   80                                                            
CONECT  129   81                                                            
CONECT  130   82                                                            
CONECT  131   83                                                            
CONECT  132   84                                                            
CONECT  133   85                                                            
CONECT  134   86                                                            
CONECT  135   87                                                            
CONECT  136   88                                                            
CONECT  137   89                                                            
CONECT  138   90                                                            
CONECT  139   91                                                            
CONECT  140   92                                                            
MASTER        0    0    0    0    0    0    0    0  140    0  292    0
END

Synonyms

Not Available

Molecular Formula

C₉₂H₁₂₅N₂₁O₂₇

Average Mass

1957.132

Monoisotopic Mass

1955.905377849

IUPAC Name

4-{[2-({2-[(2-{[2-({[20-(4-aminobutyl)-6-benzyl-3-(butan-2-yl)-1,4,7,12,15,18,21-heptahydroxy-24-oxo-3H,6H,9H,10H,11H,14H,17H,20H,23H,24H,26H,27H,28H,28aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclohexacosan-9-yl](hydroxy)methylidene}amino)-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1,3-dihydroxybutylidene]amino}-4-({[(1-{[1-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl}-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)butanoic acid

Traditional Name

4-{[2-({2-[(2-{[2-({[20-(4-aminobutyl)-6-benzyl-1,4,7,12,15,18,21-heptahydroxy-24-oxo-3-(sec-butyl)-3H,6H,9H,10H,11H,14H,17H,20H,23H,26H,27H,28H,28aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclohexacosan-9-yl](hydroxy)methylidene}amino)-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1,3-dihydroxybutylidene]amino}-4-{[({1-[(1-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl)-C-hydroxycarbonimidoyl]-2-(C-hydroxycarbonimidoyl)ethyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C1N=C(O)C2CCCN2C(=O)CN=C(O)C(CCCCN)N=C(O)CN=C(O)CN=C(O)CCC(N=C(O)C(CC2=CC=CC=C2)N=C1O)C(O)=NC(C(C)O)C(O)=NC(CC1=CNC2=CC=CC=C12)C(O)=NC(C(C)C)C(O)=NC(C(C)O)C(O)=NC(CCC(O)=O)C(O)=NCC(O)=NC(CC(O)=N)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=NCC(O)=O

InChI Identifier

InChI=1S/C92H125N21O27/c1-7-48(4)77-90(138)107-64(36-51-16-9-8-10-17-51)84(132)103-61(30-32-69(119)96-42-70(120)97-43-71(121)101-59(20-13-14-34-93)80(128)99-45-73(123)113-35-15-21-67(113)88(136)110-77)83(131)111-78(49(5)114)92(140)108-65(39-54-41-95-58-19-12-11-18-57(54)58)87(135)109-76(47(2)3)89(137)112-79(50(6)115)91(139)104-60(31-33-74(124)125)81(129)98-44-72(122)102-66(40-68(94)118)86(134)106-63(38-53-24-28-56(117)29-25-53)85(133)105-62(82(130)100-46-75(126)127)37-52-22-26-55(116)27-23-52/h8-12,16-19,22-29,41,47-50,59-67,76-79,95,114-117H,7,13-15,20-21,30-40,42-46,93H2,1-6H3,(H2,94,118)(H,96,119)(H,97,120)(H,98,129)(H,99,128)(H,100,130)(H,101,121)(H,102,122)(H,103,132)(H,104,139)(H,105,133)(H,106,134)(H,107,138)(H,108,140)(H,109,135)(H,110,136)(H,111,131)(H,112,137)(H,124,125)(H,126,127)

InChI Key

FZIYBBAIZQGTHJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
3-alkylindole
Amphetamine or derivatives
Alpha-amino acid or derivatives
Indole or derivatives
Indole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Substituted pyrrole
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Heteroaromatic compound
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Amino acid
Secondary alcohol
Lactam
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
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	0.066 g/L	ALOGPS
logP	1.33	ALOGPS
logP	7.31	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	2.57	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	46	ChemAxon
Hydrogen Donor Count	27	ChemAxon
Polar Surface Area	815.75 Å²	ChemAxon
Rotatable Bond Count	43	ChemAxon
Refractivity	511.17 m³·mol⁻¹	ChemAxon
Polarizability	202.88 Å³	ChemAxon
Number of Rings	7	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

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (void)	2025-10-23	1033.3
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	764.0
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	952.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	668.5
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	655.0
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	167.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	2205.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1377.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (void)	2025-10-23	168.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	209.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	618.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	241.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	294.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	94.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	257.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	243.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	636.8
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1669.2
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1321.5

Retention Indices

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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 feces; Human sputum; Human urine; Human saliva; Human ; Human mucosa; Human supragingival plaque	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684526

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 Acinetodin (MMDBc0028116)

MOL for #<Metabolite:0x00007f2df7c92a80>

3D MOL for #<Metabolite:0x00007f2df7c92a80>

3D SDF for #<Metabolite:0x00007f2df7c92a80>

3D-SDF for #<Metabolite:0x00007f2df7c92a80>

PDB for #<Metabolite:0x00007f2df7c92a80>

3D PDB for #<Metabolite:0x00007f2df7c92a80>

SMILES for #<Metabolite:0x00007f2df7c92a80>

INCHI for #<Metabolite:0x00007f2df7c92a80>

Structure for #<Metabolite:0x00007f2df7c92a80>

3D Structure for #<Metabolite:0x00007f2df7c92a80>