Showing metabocard for Lichenysin-G4 (MMDBc0004676)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 22:34:30 UTC
Update Date2022-08-31 06:22:50 UTC
Metabolite IDMMDBc0004676
Metabolite Identification
Common NameLichenysin-G4
Description2-[3-(butan-2-yl)-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-25-(9-methyldecyl)-6,15,18-tris(2-methylpropyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid 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. 2-[3-(butan-2-yl)-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-25-(9-methyldecyl)-6,15,18-tris(2-methylpropyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid is a weakly acidic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb486b6c98>


  Mrv1533004161504302D          

 72 72  0  0  0  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x00007fdb486b6c98>

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3D SDF for #<Metabolite:0x00007fdb486b6c98>

  Mrv1533004161504302D          

 72 72  0  0  0  0            999 V2000
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 55 67  1  0  0  0  0
 67 68  1  0  0  0  0
  5 68  1  0  0  0  0
 68 69  2  0  0  0  0
 25 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0004676

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(CC(O)=O)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)CC(CCCCCCCCC(C)C)OC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C52H92N8O12/c1-13-34(12)45-52(71)72-35(21-19-17-15-14-16-18-20-29(2)3)27-42(62)54-36(22-23-41(53)61)46(65)55-37(24-30(4)5)47(66)56-38(25-31(6)7)49(68)59-44(33(10)11)51(70)58-40(28-43(63)64)48(67)57-39(26-32(8)9)50(69)60-45/h29-40,44-45H,13-28H2,1-12H3,(H2,53,61)(H,54,62)(H,55,65)(H,56,66)(H,57,67)(H,58,70)(H,59,68)(H,60,69)(H,63,64)

> <INCHI_KEY>
IYQZIEHADMFKMZ-UHFFFAOYSA-N

> <FORMULA>
C52H92N8O12

> <MOLECULAR_WEIGHT>
1021.352

> <EXACT_MASS>
1020.683470434

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
164

> <JCHEM_AVERAGE_POLARIZABILITY>
113.63180271103393

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3-(butan-2-yl)-21-(2-carbamoylethyl)-25-(9-methyldecyl)-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
5.0679073033333335

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.502745836993377

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.194620478775342

> <JCHEM_POLAR_SURFACE_AREA>
310.39

> <JCHEM_REFRACTIVITY>
269.1953000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[21-(2-carbamoylethyl)-12-isopropyl-25-(9-methyldecyl)-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-(sec-butyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fdb486b6c98>
Download
PDB for #<Metabolite:0x00007fdb486b6c98>
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -2.002  -8.246   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.794  -6.720   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.369  -6.137   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.849  -7.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.161  -4.612   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.667  -4.932   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.437  -3.598   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.969  -3.437   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.407  -2.454   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.832  -1.871   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.040  -0.345   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.465   0.238   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.822   0.598   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.573   0.294   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       6.668   6.930   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       6.668   3.850   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0       8.907  -2.786   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0       5.335  -0.000   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.001  -3.850   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       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       1.367  -6.930   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -0.198   5.551   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   68                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   70                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   45   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   67                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67   55   68                                                       
CONECT   68   67    5   69                                                  
CONECT   69   68                                                            
CONECT   70   25   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  144    0
END

Download
3D PDB for #<Metabolite:0x00007fdb486b6c98>
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SMILES for #<Metabolite:0x00007fdb486b6c98>
CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(CC(O)=O)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)CC(CCCCCCCCC(C)C)OC1=O)C(C)C
Download
INCHI for #<Metabolite:0x00007fdb486b6c98>
InChI=1S/C52H92N8O12/c1-13-34(12)45-52(71)72-35(21-19-17-15-14-16-18-20-29(2)3)27-42(62)54-36(22-23-41(53)61)46(65)55-37(24-30(4)5)47(66)56-38(25-31(6)7)49(68)59-44(33(10)11)51(70)58-40(28-43(63)64)48(67)57-39(26-32(8)9)50(69)60-45/h29-40,44-45H,13-28H2,1-12H3,(H2,53,61)(H,54,62)(H,55,65)(H,56,66)(H,57,67)(H,58,70)(H,59,68)(H,60,69)(H,63,64)
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Synonyms
ValueSource
2-[3-(Butan-2-yl)-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-25-(9-methyldecyl)-6,15,18-tris(2-methylpropyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetateGenerator
Molecular FormulaC52H92N8O12
Average Mass1021.352
Monoisotopic Mass1020.683470434
IUPAC Name2-[3-(butan-2-yl)-21-(2-carbamoylethyl)-25-(9-methyldecyl)-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid
Traditional Name[21-(2-carbamoylethyl)-12-isopropyl-25-(9-methyldecyl)-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-(sec-butyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid
CAS Registry NumberNot Available
SMILES
CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(CC(O)=O)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)CC(CCCCCCCCC(C)C)OC1=O)C(C)C
InChI Identifier
InChI=1S/C52H92N8O12/c1-13-34(12)45-52(71)72-35(21-19-17-15-14-16-18-20-29(2)3)27-42(62)54-36(22-23-41(53)61)46(65)55-37(24-30(4)5)47(66)56-38(25-31(6)7)49(68)59-44(33(10)11)51(70)58-40(28-43(63)64)48(67)57-39(26-32(8)9)50(69)60-45/h29-40,44-45H,13-28H2,1-12H3,(H2,53,61)(H,54,62)(H,55,65)(H,56,66)(H,57,67)(H,58,70)(H,59,68)(H,60,69)(H,63,64)
InChI KeyIYQZIEHADMFKMZ-UHFFFAOYSA-N