MiMeDB: Showing metabocard for Entolysin A (MMDBc0020303)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 10:17:50 UTC

Update Date

2022-08-31 06:46:34 UTC

Metabolite ID

MMDBc0020303

Metabolite Identification

Common Name

Entolysin A

Description

Entolysin A belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Entolysin A is a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152112172D          

121121  0  0  0  0            999 V2000
    3.6511   12.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6722   19.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7524    9.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4022   10.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6934   22.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0436   21.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7229   20.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9929   18.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5921   25.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9423   24.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1321   18.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2123   18.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5035   18.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4234   17.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1026   24.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7524   24.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925   19.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612   12.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9423   20.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114   12.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3515   11.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1617   11.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7017   11.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5330   22.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6722   15.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9929   16.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1026   13.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3432   22.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1321   15.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1828   16.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6427   12.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4824   11.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9634   21.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6427   19.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8621   23.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5921   20.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6427   21.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2123   10.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2335   21.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4529   19.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1321   24.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9423   18.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6934   18.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925   24.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7524   20.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5119   11.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2630   21.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4824   15.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2630   17.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925   13.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9423   11.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1533   20.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727   18.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4022   23.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8621   21.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1026   22.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6132   23.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3220   15.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9128   15.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5921   12.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4529   13.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4824   17.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1533   18.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0225   23.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0225   21.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7524   13.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4529   21.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7524   16.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0731   17.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2123   12.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6132   21.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9128   18.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5921   23.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6722   21.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727   23.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925   17.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4234   19.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4824   24.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5625   20.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0731   24.2794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0520   14.9248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1026   15.7043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1321   11.4948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0225   14.7689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8031   21.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7229   18.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0225   12.5861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8833   20.0698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5625   18.5107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6722   23.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3220   22.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9128   22.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2123   16.7957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3432   18.5107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8326   23.6558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2123   21.1612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819   20.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0520   10.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4234   23.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819   16.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4529   15.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8621   12.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7229   13.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9929   12.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9423   13.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1828   21.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5625   16.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6132   17.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6722   13.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8833   22.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6427   17.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0520   23.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9423   22.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1828   23.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8326   17.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2335   19.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426   24.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8023   19.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727   20.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 40  3  1  0  0  0  0
 40  4  1  0  0  0  0
 40 33  1  0  0  0  0
 41  5  1  0  0  0  0
 41  6  1  0  0  0  0
 41 34  1  0  0  0  0
 42  7  1  0  0  0  0
 42  8  1  0  0  0  0
 42 35  1  0  0  0  0
 43  9  1  0  0  0  0
 43 10  1  0  0  0  0
 43 36  1  0  0  0  0
 44 11  1  0  0  0  0
 44 12  1  0  0  0  0
 45 13  1  0  0  0  0
 45 14  1  0  0  0  0
 46 15  1  0  0  0  0
 46 16  1  0  0  0  0
 47 17  1  0  0  0  0
 47 19  1  0  0  0  0
 48 24  1  0  0  0  0
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 49 25  1  0  0  0  0
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119 80  1  0  0  0  0
120 81  2  0  0  0  0
121 39  1  0  0  0  0
121 81  1  0  0  0  0
M  END


  Mrv1652305152112172D          

121121  0  0  0  0            999 V2000
    3.6511   12.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6722   19.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7524    9.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4022   10.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6934   22.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0436   21.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7229   20.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9929   18.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5921   25.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9423   24.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1321   18.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2123   18.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5035   18.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4234   17.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1026   24.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7524   24.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925   19.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612   12.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9423   20.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114   12.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3515   11.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1617   11.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7017   11.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5330   22.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6722   15.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9929   16.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1026   13.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3432   22.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1321   15.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9423   18.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4824   17.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0020303

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCC(O)CC(O)=NC(CC(C)C)C(O)=NC(CCC(O)=O)C(O)=NC(CCC(O)=N)C(O)=NC(C(C)C)C(O)=NC(CC(C)C)C(O)=NC(CCC(O)=N)C(O)=NC(C(C)C)C(O)=NC(CC(C)C)C(O)=NC(CCC(O)=N)C(O)=NC1COC(=O)C(N=C(O)C(CO)N=C(O)C(CC(C)C)N=C(O)C(N=C1O)C(C)C)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C81H141N17O23/c1-18-20-21-22-23-24-48(100)37-62(104)85-53(33-40(3)4)72(111)89-52(28-32-63(105)106)68(107)86-50(26-30-60(83)102)70(109)95-64(44(11)12)78(117)91-55(35-42(7)8)74(113)88-51(27-31-61(84)103)71(110)96-65(45(13)14)79(118)90-54(34-41(5)6)73(112)87-49(25-29-59(82)101)69(108)94-58-39-121-81(120)67(47(17)19-2)98-76(115)57(38-99)93-75(114)56(36-43(9)10)92-80(119)66(46(15)16)97-77(58)116/h40-58,64-67,99-100H,18-39H2,1-17H3,(H2,82,101)(H2,83,102)(H2,84,103)(H,85,104)(H,86,107)(H,87,112)(H,88,113)(H,89,111)(H,90,118)(H,91,117)(H,92,119)(H,93,114)(H,94,108)(H,95,109)(H,96,110)(H,97,116)(H,98,115)(H,105,106)

> <INCHI_KEY>
VTRUYCBNPXAOKM-UHFFFAOYSA-N

> <FORMULA>
C81H141N17O23

> <MOLECULAR_WEIGHT>
1721.115

> <EXACT_MASS>
1720.038623868

> <JCHEM_ACCEPTOR_COUNT>
39

> <JCHEM_ATOM_COUNT>
262

> <JCHEM_AVERAGE_POLARIZABILITY>
189.00616721543435

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
23

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1-{[1-({1-[(1-{[1-({1-[(1-{[3-(butan-2-yl)-5,8,11,14-tetrahydroxy-6-(hydroxymethyl)-9-(2-methylpropyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl]-4-({2-[(1,3-dihydroxydecylidene)amino]-1-hydroxy-4-methylpentylidene}amino)butanoic acid

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
12.528574623

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.0659503170304254

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6675088462120415

> <JCHEM_POLAR_SURFACE_AREA>
692.5600000000005

> <JCHEM_REFRACTIVITY>
476.7714999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({2-[(1,3-dihydroxydecylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-4-{[3-(C-hydroxycarbonimidoyl)-1-({1-[(1-{[3-(C-hydroxycarbonimidoyl)-1-({1-[(1-{[3-(C-hydroxycarbonimidoyl)-1-{[5,8,11,14-tetrahydroxy-6-(hydroxymethyl)-12-isopropyl-9-(2-methylpropyl)-2-oxo-3-(sec-butyl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-C-hydroxycarbonimidoyl)propyl]-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       6.815  23.203   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.922  36.591   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.938  17.965   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.417  18.838   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.028  41.829   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.548  40.956   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.483  38.046   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.987  35.426   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.905  47.068   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.426  46.195   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.913  33.680   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.930  35.426   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.540  33.971   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.524  32.225   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.458  45.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.938  46.486   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.946  37.173   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.328  23.494   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.426  38.046   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  22.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.848  22.621   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.856  21.457   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.368  21.748   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.377  20.584   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.995  42.411   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.922  28.442   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.987  31.352   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.458  25.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.507  42.702   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.913  29.606   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.475  31.061   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.466  24.076   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.434  20.584   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      33.532  39.210   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.466  36.300   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.409  44.448   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.393  22.330   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.905  38.919   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.466  40.374   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.930  19.129   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      34.036  40.665   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.979  36.591   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.913  45.904   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.426  33.971   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      33.028  33.680   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.946  45.322   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.938  38.337   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.889  20.875   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      28.491  40.956   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.434  28.733   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.491  32.807   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.946  24.949   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.426  21.748   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      32.020  38.919   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      24.962  34.844   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      19.417  43.284   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      18.409  40.374   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      24.458  41.538   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      31.011  44.157   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      17.401  29.315   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      25.971  29.606   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      17.905  22.621   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      26.979  24.367   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      21.434  32.807   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      32.020  34.844   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      22.442  43.866   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      22.442  39.792   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      21.938  26.113   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      26.979  40.665   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      21.938  30.188   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      30.003  33.098   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      20.930  23.203   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      31.011  40.083   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      25.971  33.680   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      17.905  42.993   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      19.922  40.665   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      24.962  42.993   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      22.946  33.098   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      32.524  36.300   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      21.434  45.031   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      23.450  38.628   0.000  0.00  0.00           C+0
HETATM   82  N   UNK     0      30.003  45.322   0.000  0.00  0.00           N+0
HETATM   83  N   UNK     0      16.897  27.860   0.000  0.00  0.00           N+0
HETATM   84  N   UNK     0      24.458  29.315   0.000  0.00  0.00           N+0
HETATM   85  N   UNK     0      18.913  21.457   0.000  0.00  0.00           N+0
HETATM   86  N   UNK     0      22.442  27.569   0.000  0.00  0.00           N+0
HETATM   87  N   UNK     0      29.499  39.792   0.000  0.00  0.00           N+0
HETATM   88  N   UNK     0      27.483  33.971   0.000  0.00  0.00           N+0
HETATM   89  N   UNK     0      22.442  23.494   0.000  0.00  0.00           N+0
HETATM   90  N   UNK     0      31.515  37.464   0.000  0.00  0.00           N+0
HETATM   91  N   UNK     0      23.450  34.553   0.000  0.00  0.00           N+0
HETATM   92  N   UNK     0      19.922  44.740   0.000  0.00  0.00           N+0
HETATM   93  N   UNK     0      17.401  41.538   0.000  0.00  0.00           N+0
HETATM   94  N   UNK     0      25.971  41.829   0.000  0.00  0.00           N+0
HETATM   95  N   UNK     0      20.930  31.352   0.000  0.00  0.00           N+0
HETATM   96  N   UNK     0      30.507  34.553   0.000  0.00  0.00           N+0
HETATM   97  N   UNK     0      23.954  44.157   0.000  0.00  0.00           N+0
HETATM   98  N   UNK     0      20.930  39.501   0.000  0.00  0.00           N+0
HETATM   99  O   UNK     0      16.393  38.628   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      16.897  19.711   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      32.524  44.448   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      16.393  30.479   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      26.979  28.442   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      18.409  24.076   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      27.483  25.822   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      27.987  23.203   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      20.426  25.822   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      26.475  39.210   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      23.450  30.479   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      31.011  31.934   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      19.922  24.367   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      31.515  41.538   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      25.466  32.225   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      16.897  44.157   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      20.426  42.120   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      26.475  43.284   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      23.954  31.934   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      34.036  36.591   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      20.986  46.504   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0      23.898  37.154   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      24.962  38.919   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   40                                                            
CONECT    4   40                                                            
CONECT    5   41                                                            
CONECT    6   41                                                            
CONECT    7   42                                                            
CONECT    8   42                                                            
CONECT    9   43                                                            
CONECT   10   43                                                            
CONECT   11   44                                                            
CONECT   12   44                                                            
CONECT   13   45                                                            
CONECT   14   45                                                            
CONECT   15   46                                                            
CONECT   16   46                                                            
CONECT   17   47                                                            
CONECT   18    1   20                                                       
CONECT   19    2   47                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   48                                                       
CONECT   25   29   49                                                       
CONECT   26   30   50                                                       
CONECT   27   31   51                                                       
CONECT   28   32   52                                                       
CONECT   29   25   59                                                       
CONECT   30   26   60                                                       
CONECT   31   27   61                                                       
CONECT   32   28   63                                                       
CONECT   33   40   53                                                       
CONECT   34   41   54                                                       
CONECT   35   42   55                                                       
CONECT   36   43   56                                                       
CONECT   37   48   62                                                       
CONECT   38   57   99                                                       
CONECT   39   58  121                                                       
CONECT   40    3    4   33                                                  
CONECT   41    5    6   34                                                  
CONECT   42    7    8   35                                                  
CONECT   43    9   10   36                                                  
CONECT   44   11   12   64                                                  
CONECT   45   13   14   65                                                  
CONECT   46   15   16   66                                                  
CONECT   47   17   19   67                                                  
CONECT   48   24   37  100                                                  
CONECT   49   25   69   87                                                  
CONECT   50   26   70   86                                                  
CONECT   51   27   71   88                                                  
CONECT   52   28   68   89                                                  
CONECT   53   33   72   85                                                  
CONECT   54   34   73   90                                                  
CONECT   55   35   74   91                                                  
CONECT   56   36   75   92                                                  
CONECT   57   38   76   93                                                  
CONECT   58   39   77   94                                                  
CONECT   59   29   82  101                                                  
CONECT   60   30   83  102                                                  
CONECT   61   31   84  103                                                  
CONECT   62   37   85  104                                                  
CONECT   63   32  105  106                                                  
CONECT   64   44   78   95                                                  
CONECT   65   45   79   96                                                  
CONECT   66   46   80   97                                                  
CONECT   67   47   81   98                                                  
CONECT   68   52   86  107                                                  
CONECT   69   49   94  108                                                  
CONECT   70   50   95  109                                                  
CONECT   71   51   96  110                                                  
CONECT   72   53   89  111                                                  
CONECT   73   54   87  112                                                  
CONECT   74   55   88  113                                                  
CONECT   75   56   93  114                                                  
CONECT   76   57   98  115                                                  
CONECT   77   58   97  116                                                  
CONECT   78   64   91  117                                                  
CONECT   79   65   90  118                                                  
CONECT   80   66   92  119                                                  
CONECT   81   67  120  121                                                  
CONECT   82   59                                                            
CONECT   83   60                                                            
CONECT   84   61                                                            
CONECT   85   53   62                                                       
CONECT   86   50   68                                                       
CONECT   87   49   73                                                       
CONECT   88   51   74                                                       
CONECT   89   52   72                                                       
CONECT   90   54   79                                                       
CONECT   91   55   78                                                       
CONECT   92   56   80                                                       
CONECT   93   57   75                                                       
CONECT   94   58   69                                                       
CONECT   95   64   70                                                       
CONECT   96   65   71                                                       
CONECT   97   66   77                                                       
CONECT   98   67   76                                                       
CONECT   99   38                                                            
CONECT  100   48                                                            
CONECT  101   59                                                            
CONECT  102   60                                                            
CONECT  103   61                                                            
CONECT  104   62                                                            
CONECT  105   63                                                            
CONECT  106   63                                                            
CONECT  107   68                                                            
CONECT  108   69                                                            
CONECT  109   70                                                            
CONECT  110   71                                                            
CONECT  111   72                                                            
CONECT  112   73                                                            
CONECT  113   74                                                            
CONECT  114   75                                                            
CONECT  115   76                                                            
CONECT  116   77                                                            
CONECT  117   78                                                            
CONECT  118   79                                                            
CONECT  119   80                                                            
CONECT  120   81                                                            
CONECT  121   39   81                                                       
MASTER        0    0    0    0    0    0    0    0  121    0  242    0
END

Synonyms

Not Available

Molecular Formula

C₈₁H₁₄₁N₁₇O₂₃

Average Mass

1721.115

Monoisotopic Mass

1720.038623868

IUPAC Name

4-[(1-{[1-({1-[(1-{[1-({1-[(1-{[3-(butan-2-yl)-5,8,11,14-tetrahydroxy-6-(hydroxymethyl)-9-(2-methylpropyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl]-4-({2-[(1,3-dihydroxydecylidene)amino]-1-hydroxy-4-methylpentylidene}amino)butanoic acid

Traditional Name

4-({2-[(1,3-dihydroxydecylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-4-{[3-(C-hydroxycarbonimidoyl)-1-({1-[(1-{[3-(C-hydroxycarbonimidoyl)-1-({1-[(1-{[3-(C-hydroxycarbonimidoyl)-1-{[5,8,11,14-tetrahydroxy-6-(hydroxymethyl)-12-isopropyl-9-(2-methylpropyl)-2-oxo-3-(sec-butyl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC(O)CC(O)=NC(CC(C)C)C(O)=NC(CCC(O)=O)C(O)=NC(CCC(O)=N)C(O)=NC(C(C)C)C(O)=NC(CC(C)C)C(O)=NC(CCC(O)=N)C(O)=NC(C(C)C)C(O)=NC(CC(C)C)C(O)=NC(CCC(O)=N)C(O)=NC1COC(=O)C(N=C(O)C(CO)N=C(O)C(CC(C)C)N=C(O)C(N=C1O)C(C)C)C(C)CC

InChI Identifier

InChI=1S/C81H141N17O23/c1-18-20-21-22-23-24-48(100)37-62(104)85-53(33-40(3)4)72(111)89-52(28-32-63(105)106)68(107)86-50(26-30-60(83)102)70(109)95-64(44(11)12)78(117)91-55(35-42(7)8)74(113)88-51(27-31-61(84)103)71(110)96-65(45(13)14)79(118)90-54(34-41(5)6)73(112)87-49(25-29-59(82)101)69(108)94-58-39-121-81(120)67(47(17)19-2)98-76(115)57(38-99)93-75(114)56(36-43(9)10)92-80(119)66(46(15)16)97-77(58)116/h40-58,64-67,99-100H,18-39H2,1-17H3,(H2,82,101)(H2,83,102)(H2,84,103)(H,85,104)(H,86,107)(H,87,112)(H,88,113)(H,89,111)(H,90,118)(H,91,117)(H,92,119)(H,93,114)(H,94,108)(H,95,109)(H,96,110)(H,97,116)(H,98,115)(H,105,106)

InChI Key

VTRUYCBNPXAOKM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Dicarboxylic acid or derivatives
Cyclic carboximidic acid
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.033 g/L	ALOGPS
logP	1.76	ALOGPS
logP	12.53	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	2.67	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	39	ChemAxon
Hydrogen Donor Count	23	ChemAxon
Polar Surface Area	692.56 Å²	ChemAxon
Rotatable Bond Count	53	ChemAxon
Refractivity	476.77 m³·mol⁻¹	ChemAxon
Polarizability	189.01 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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	Proteobacteria	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444898

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588782

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 Entolysin A (MMDBc0020303)

MOL for #<Metabolite:0x00007fed15a6f1d0>

3D MOL for #<Metabolite:0x00007fed15a6f1d0>

3D SDF for #<Metabolite:0x00007fed15a6f1d0>

3D-SDF for #<Metabolite:0x00007fed15a6f1d0>

PDB for #<Metabolite:0x00007fed15a6f1d0>

3D PDB for #<Metabolite:0x00007fed15a6f1d0>

SMILES for #<Metabolite:0x00007fed15a6f1d0>

INCHI for #<Metabolite:0x00007fed15a6f1d0>

Structure for #<Metabolite:0x00007fed15a6f1d0>

3D Structure for #<Metabolite:0x00007fed15a6f1d0>