Showing metabocard for Lichenysin-G8a (MMDBc0008140)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 01:04:50 UTC
Update Date2022-08-31 06:28:08 UTC
Metabolite IDMMDBc0008140
Metabolite Identification
Common NameLichenysin-G8a
Description2-[3,12-bis(butan-2-yl)-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-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-[3,12-bis(butan-2-yl)-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-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:0x00007fa4ae661778>


  Mrv1533004191520542D          

 74 74  0  0  0  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x00007fa4ae661778>

Download
3D SDF for #<Metabolite:0x00007fa4ae661778>

  Mrv1533004191520542D          

 74 74  0  0  0  0            999 V2000
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 51 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 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
 61 63  1  0  0  0  0
 59 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 67 72  1  0  0  0  0
 72 73  2  0  0  0  0
 72 74  1  0  0  0  0
 13 74  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0008140

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)CCCCCCCCC1CC(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CC(O)=O)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C54H96N8O12/c1-13-34(10)22-20-18-16-17-19-21-23-37-29-44(64)56-38(24-25-43(55)63)48(67)57-39(26-31(4)5)49(68)58-40(27-32(6)7)51(70)61-46(35(11)14-2)53(72)60-42(30-45(65)66)50(69)59-41(28-33(8)9)52(71)62-47(36(12)15-3)54(73)74-37/h31-42,46-47H,13-30H2,1-12H3,(H2,55,63)(H,56,64)(H,57,67)(H,58,68)(H,59,69)(H,60,72)(H,61,70)(H,62,71)(H,65,66)

> <INCHI_KEY>
NDTGVBMZLOGOLU-UHFFFAOYSA-N

> <FORMULA>
C54H96N8O12

> <MOLECULAR_WEIGHT>
1049.406

> <EXACT_MASS>
1048.714770563

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
170

> <JCHEM_AVERAGE_POLARIZABILITY>
117.37697918944185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
5.957044633333333

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.509847467825336

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.235001887292548

> <JCHEM_POLAR_SURFACE_AREA>
310.38999999999993

> <JCHEM_REFRACTIVITY>
278.3973000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[21-(2-carbamoylethyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-3,12-bis(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:0x00007fa4ae661778>
Download
PDB for #<Metabolite:0x00007fa4ae661778>
HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0     -13.404   0.230   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.070   1.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.737   0.230   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.737  -1.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.403   1.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.069   0.230   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.736   1.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.402   0.230   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.068   1.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.735   0.230   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.401   1.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.067   0.230   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.266   1.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.091   1.995   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.674   3.421   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.137   4.730   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       2.210   3.307   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.586   4.280   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.411   5.810   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.999   6.424   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.824   7.954   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.062   8.870   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       0.412   8.567   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       5.011   3.697   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.219   2.171   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       6.229   4.640   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       7.654   4.057   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.446   5.583   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.021   6.166   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.803   5.223   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.813   7.692   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.872   5.000   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.664   6.526   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      10.297   4.417   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      11.514   5.360   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.307   6.886   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.524   7.828   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.316   9.354   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.950   7.245   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.940   4.777   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      14.157   5.720   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      13.148   3.251   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      14.573   2.668   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.791   3.611   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.583   5.137   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.216   3.028   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.434   3.971   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.781   1.142   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      16.206   0.559   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0      13.563   0.199   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      12.138   0.782   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.346  -0.744   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.771  -1.327   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      14.989  -0.384   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      13.979  -2.853   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      10.920  -0.161   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      11.128  -1.687   0.000  0.00  0.00           O+0
HETATM   58  N   UNK     0       9.495   0.422   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0       8.277  -0.521   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.485  -2.047   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.911  -2.630   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      11.450  -2.583   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      10.118  -4.156   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       6.852   0.062   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       6.644   1.588   0.000  0.00  0.00           O+0
HETATM   66  N   UNK     0       5.634  -0.881   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0       4.209  -0.298   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.417  -1.824   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       3.199  -2.767   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       5.842  -2.407   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       6.050  -3.933   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       2.991  -1.241   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       2.263  -2.598   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       1.566  -0.658   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   74                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   18   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48   43   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   51   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   59   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68   72                                                  
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71                                                       
CONECT   71   70                                                            
CONECT   72   67   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   13                                                       
MASTER        0    0    0    0    0    0    0    0   74    0  148    0
END

Download
3D PDB for #<Metabolite:0x00007fa4ae661778>
Download
SMILES for #<Metabolite:0x00007fa4ae661778>
CCC(C)CCCCCCCCC1CC(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CC(O)=O)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)O1
Download
INCHI for #<Metabolite:0x00007fa4ae661778>
InChI=1S/C54H96N8O12/c1-13-34(10)22-20-18-16-17-19-21-23-37-29-44(64)56-38(24-25-43(55)63)48(67)57-39(26-31(4)5)49(68)58-40(27-32(6)7)51(70)61-46(35(11)14-2)53(72)60-42(30-45(65)66)50(69)59-41(28-33(8)9)52(71)62-47(36(12)15-3)54(73)74-37/h31-42,46-47H,13-30H2,1-12H3,(H2,55,63)(H,56,64)(H,57,67)(H,58,68)(H,59,69)(H,60,72)(H,61,70)(H,62,71)(H,65,66)
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Synonyms
ValueSource
2-[3,12-Bis(butan-2-yl)-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetateGenerator
Molecular FormulaC54H96N8O12
Average Mass1049.406
Monoisotopic Mass1048.714770563
IUPAC Name2-[3,12-bis(butan-2-yl)-21-(2-carbamoylethyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid
Traditional Name[21-(2-carbamoylethyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-3,12-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid
CAS Registry NumberNot Available
SMILES
CCC(C)CCCCCCCCC1CC(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CC(O)=O)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)O1
InChI Identifier
InChI=1S/C54H96N8O12/c1-13-34(10)22-20-18-16-17-19-21-23-37-29-44(64)56-38(24-25-43(55)63)48(67)57-39(26-31(4)5)49(68)58-40(27-32(6)7)51(70)61-46(35(11)14-2)53(72)60-42(30-45(65)66)50(69)59-41(28-33(8)9)52(71)62-47(36(12)15-3)54(73)74-37/h31-42,46-47H,13-30H2,1-12H3,(H2,55,63)(H,56,64)(H,57,67)(H,58,68)(H,59,69)(H,60,72)(H,61,70)(H,62,71)(H,65,66)
InChI KeyNDTGVBMZLOGOLU-UHFFFAOYSA-N