MiMeDB: Showing metabocard for [Ile2,4]lichenysin G15 (MMDBc0007112)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 00:24:47 UTC

Update Date

2025-10-07 16:05:17 UTC

Metabolite ID

MMDBc0007112

Metabolite Identification

Common Name

[Ile2,4]lichenysin G15

Description

[Ile2,4]lichenysin G15 is a lipopeptide belonging to the class of cyclic lipopeptides. There is limited literature available on this metabolite, and further research is needed to fully understand its properties and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152102242D          

 85 85  0  0  1  0            999 V2000
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    9.8751    2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4206   -2.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    5.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6413    3.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31  4  1  0  0  0  0
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 32  7  1  0  0  0  0
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M  END


  Mrv1652305152102242D          

 85 85  0  0  1  0            999 V2000
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    9.1115    2.4394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -1.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    0.9485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786    2.7908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821   -0.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8207    3.3764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3911    1.2363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    1.3558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5706    1.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.6578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 26 25  1  0  0  0  0
 31  4  1  0  0  0  0
 31  5  1  0  0  0  0
 31 23  1  0  0  0  0
 32  6  1  0  0  0  0
 32  7  1  0  0  0  0
 32 27  1  0  0  0  0
 33  8  1  0  0  0  0
 33  9  1  0  0  0  0
 33 28  1  0  0  0  0
 34 10  1  6  0  0  0
 34 13  1  0  0  0  0
 35 11  1  1  0  0  0
 35 14  1  0  0  0  0
 36 12  1  6  0  0  0
 36 15  1  0  0  0  0
 37 24  1  0  0  0  0
 37 29  1  0  0  0  0
 38 25  1  1  0  0  0
 39 27  1  6  0  0  0
 40 28  1  6  0  0  0
 41 30  1  6  0  0  0
 42 26  1  0  0  0  0
 43 29  1  0  0  0  0
 44 30  1  0  0  0  0
 45 34  1  6  0  0  0
 46 35  1  1  0  0  0
 47 36  1  6  0  0  0
 48 38  1  0  0  0  0
 49 41  1  0  0  0  0
 50 40  1  0  0  0  0
 51 39  1  0  0  0  0
 52 45  1  0  0  0  0
 53 46  1  0  0  0  0
 54 47  1  0  0  0  0
 55 42  2  0  0  0  0
 56 38  1  0  0  0  0
 56 43  2  0  0  0  0
 57 39  1  0  0  0  0
 57 49  2  0  0  0  0
 58 40  1  0  0  0  0
 58 52  2  0  0  0  0
 59 41  1  0  0  0  0
 59 53  2  0  0  0  0
 60 45  1  0  0  0  0
 60 48  2  0  0  0  0
 61 46  1  0  0  0  0
 61 50  2  0  0  0  0
 62 47  1  0  0  0  0
 62 51  2  0  0  0  0
 63 42  1  0  0  0  0
 43 64  1  4  0  0  0
 65 44  2  0  0  0  0
 66 44  1  0  0  0  0
 48 67  1  4  0  0  0
 49 68  1  4  0  0  0
 50 69  1  4  0  0  0
 51 70  1  4  0  0  0
 52 71  1  4  0  0  0
 53 72  1  4  0  0  0
 73 54  2  0  0  0  0
 74 37  1  0  0  0  0
 74 54  1  0  0  0  0
 34 75  1  1  0  0  0
 35 76  1  6  0  0  0
 36 77  1  1  0  0  0
 78 37  1  0  0  0  0
 38 79  1  6  0  0  0
 39 80  1  1  0  0  0
 40 81  1  1  0  0  0
 41 82  1  6  0  0  0
 45 83  1  6  0  0  0
 46 84  1  6  0  0  0
 47 85  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0007112

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(CC)[C@]1([H])N=C(O)[C@]([H])(CCC(O)=N)N=C(O)CC([H])(CCCCCCCCCC(C)C)OC(=O)[C@@]([H])(N=C(O)[C@@]([H])(CC(C)C)N=C(O)[C@]([H])(CC(O)=O)N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(CC(C)C)N=C1O)[C@@]([H])(C)CC)[C@@]([H])(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C54H96N8O12/c1-13-34(10)45-52(71)58-40(28-33(8)9)50(69)61-46(35(11)14-2)53(72)59-41(30-44(65)66)49(68)57-39(27-32(6)7)51(70)62-47(36(12)15-3)54(73)74-37(24-22-20-18-16-17-19-21-23-31(4)5)29-43(64)56-38(48(67)60-45)25-26-42(55)63/h31-41,45-47H,13-30H2,1-12H3,(H2,55,63)(H,56,64)(H,57,68)(H,58,71)(H,59,72)(H,60,67)(H,61,69)(H,62,70)(H,65,66)/t34-,35-,36-,37?,38-,39+,40+,41-,45-,46-,47-/m0/s1

> <INCHI_KEY>
RXJDVEBMQNNQOS-FTVYHRNRSA-N

> <FORMULA>
C54H96N8O12

> <MOLECULAR_WEIGHT>
1049.406

> <EXACT_MASS>
1048.714770563

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
170

> <JCHEM_AVERAGE_POLARIZABILITY>
117.07327739375529

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,6R,9S,12S,15R,18S,21S)-3,12,18-tris[(2S)-butan-2-yl]-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15-bis(2-methylpropyl)-25-(10-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

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
12.591831379333334

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3937366562679068

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9671641493873606

> <JCHEM_POLAR_SURFACE_AREA>
335.81

> <JCHEM_REFRACTIVITY>
292.9087999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6R,9S,12S,15R,18S,21S)-3,12,18-tris[(2S)-butan-2-yl]-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15-bis(2-methylpropyl)-25-(10-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

> <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       5.813   7.692   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.434   3.971   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.050  -3.933   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.404   0.230   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.070   2.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.128  -1.687   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.118  -4.156   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.316   9.354   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.950   7.245   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.664   6.526   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.583   5.137   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.199  -2.767   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.021   6.166   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.216   3.028   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.842  -2.407   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.402   0.230   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.736   1.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.068   1.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.069   0.230   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.735   0.230   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.403   1.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.401   1.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.737   0.230   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.067   0.230   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.411   5.810   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.999   6.424   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.485  -2.047   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.307   6.886   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.091   1.995   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.346  -0.744   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.070   1.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.911  -2.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.524   7.828   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.446   5.583   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.791   3.611   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.417  -1.824   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.266   1.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.586   4.280   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.277  -0.521   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.514   5.360   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.138   0.782   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.824   7.954   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.674   3.421   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.771  -1.327   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.654   4.057   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.573   2.668   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.209  -0.298   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.011   3.697   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.920  -0.161   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.940   4.777   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.852   0.062   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.872   5.000   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.781   1.142   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.991  -1.241   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0       3.062   8.870   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0       2.210   3.307   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       9.495   0.422   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      10.297   4.417   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      13.563   0.199   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0       6.229   4.640   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      13.148   3.251   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0       5.634  -0.881   0.000  0.00  0.00           N+0
HETATM   63  O   UNK     0       0.412   8.567   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -0.137   4.730   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      14.989  -0.384   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      13.979  -2.853   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       5.219   2.171   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      11.985  -1.273   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      14.157   5.720   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       6.644   1.588   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       9.600   6.356   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      16.206   0.559   0.000  0.00  0.00           O+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
HETATM   75  H   UNK     0       7.238   7.109   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      17.008   4.554   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.625  -3.350   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.600   1.770   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.813   5.209   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.060  -1.464   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      12.732   6.303   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      11.930   2.308   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.862   2.531   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      15.998   2.085   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.001   1.228   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   31                                                            
CONECT    5   31                                                            
CONECT    6   32                                                            
CONECT    7   32                                                            
CONECT    8   33                                                            
CONECT    9   33                                                            
CONECT   10   34                                                            
CONECT   11   35                                                            
CONECT   12   36                                                            
CONECT   13    1   34                                                       
CONECT   14    2   35                                                       
CONECT   15    3   36                                                       
CONECT   16   17   18                                                       
CONECT   17   16   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   31                                                       
CONECT   24   22   37                                                       
CONECT   25   26   38                                                       
CONECT   26   25   42                                                       
CONECT   27   32   39                                                       
CONECT   28   33   40                                                       
CONECT   29   37   43                                                       
CONECT   30   41   44                                                       
CONECT   31    4    5   23                                                  
CONECT   32    6    7   27                                                  
CONECT   33    8    9   28                                                  
CONECT   34   10   13   45   75                                             
CONECT   35   11   14   46   76                                             
CONECT   36   12   15   47   77                                             
CONECT   37   24   29   74   78                                             
CONECT   38   25   48   56   79                                             
CONECT   39   27   51   57   80                                             
CONECT   40   28   50   58   81                                             
CONECT   41   30   49   59   82                                             
CONECT   42   26   55   63                                                  
CONECT   43   29   56   64                                                  
CONECT   44   30   65   66                                                  
CONECT   45   34   52   60   83                                             
CONECT   46   35   53   61   84                                             
CONECT   47   36   54   62   85                                             
CONECT   48   38   60   67                                                  
CONECT   49   41   57   68                                                  
CONECT   50   40   61   69                                                  
CONECT   51   39   62   70                                                  
CONECT   52   45   58   71                                                  
CONECT   53   46   59   72                                                  
CONECT   54   47   73   74                                                  
CONECT   55   42                                                            
CONECT   56   38   43                                                       
CONECT   57   39   49                                                       
CONECT   58   40   52                                                       
CONECT   59   41   53                                                       
CONECT   60   45   48                                                       
CONECT   61   46   50                                                       
CONECT   62   47   51                                                       
CONECT   63   42                                                            
CONECT   64   43                                                            
CONECT   65   44                                                            
CONECT   66   44                                                            
CONECT   67   48                                                            
CONECT   68   49                                                            
CONECT   69   50                                                            
CONECT   70   51                                                            
CONECT   71   52                                                            
CONECT   72   53                                                            
CONECT   73   54                                                            
CONECT   74   37   54                                                       
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   38                                                            
CONECT   80   39                                                            
CONECT   81   40                                                            
CONECT   82   41                                                            
CONECT   83   45                                                            
CONECT   84   46                                                            
CONECT   85   47                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  170    0
END

Synonyms

Not Available

Molecular Formula

C₅₄H₉₆N₈O₁₂

Average Mass

1049.406

Monoisotopic Mass

1048.714770563

IUPAC Name

2-[(3S,6R,9S,12S,15R,18S,21S)-3,12,18-tris[(2S)-butan-2-yl]-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15-bis(2-methylpropyl)-25-(10-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

Traditional Name

[(3S,6R,9S,12S,15R,18S,21S)-3,12,18-tris[(2S)-butan-2-yl]-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15-bis(2-methylpropyl)-25-(10-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

CAS Registry Number

Not Available

SMILES

[H][C@](C)(CC)[C@]1([H])N=C(O)[C@]([H])(CCC(O)=N)N=C(O)CC([H])(CCCCCCCCCC(C)C)OC(=O)[C@@]([H])(N=C(O)[C@@]([H])(CC(C)C)N=C(O)[C@]([H])(CC(O)=O)N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(CC(C)C)N=C1O)[C@@]([H])(C)CC)[C@@]([H])(C)CC

InChI Identifier

InChI=1S/C54H96N8O12/c1-13-34(10)45-52(71)58-40(28-33(8)9)50(69)61-46(35(11)14-2)53(72)59-41(30-44(65)66)49(68)57-39(27-32(6)7)51(70)62-47(36(12)15-3)54(73)74-37(24-22-20-18-16-17-19-21-23-31(4)5)29-43(64)56-38(48(67)60-45)25-26-42(55)63/h31-41,45-47H,13-30H2,1-12H3,(H2,55,63)(H,56,64)(H,57,68)(H,58,71)(H,59,72)(H,60,67)(H,61,69)(H,62,70)(H,65,66)/t34-,35-,36-,37?,38-,39+,40+,41-,45-,46-,47-/m0/s1

InChI Key

RXJDVEBMQNNQOS-FTVYHRNRSA-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
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Cyclic carboximidic acid
Carboxylic acid ester
Lactone
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Polyol
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic oxide
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	0.0087 g/L	ALOGPS
logP	3.87	ALOGPS
logP	12.59	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	2.97	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	335.81 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	292.91 m³·mol⁻¹	ChemAxon
Polarizability	117.07 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

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 (eluted)	2025-10-23	64.7
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	125.5
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	1174.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	932.3
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	1171.1
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	108.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	4687.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	139.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	280.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	691.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	19.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	144.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	322.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	11.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	40.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	339.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	724.4
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	2653.0
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1998.0

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/Eubacteria	Firmicutes	1		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

78437026

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584939

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 [Ile2,4]lichenysin G15 (MMDBc0007112)

MOL for #<Metabolite:0x00007f9acc9b9ce0>

3D MOL for #<Metabolite:0x00007f9acc9b9ce0>

3D SDF for #<Metabolite:0x00007f9acc9b9ce0>

3D-SDF for #<Metabolite:0x00007f9acc9b9ce0>

PDB for #<Metabolite:0x00007f9acc9b9ce0>

3D PDB for #<Metabolite:0x00007f9acc9b9ce0>

SMILES for #<Metabolite:0x00007f9acc9b9ce0>

INCHI for #<Metabolite:0x00007f9acc9b9ce0>

Structure for #<Metabolite:0x00007f9acc9b9ce0>

3D Structure for #<Metabolite:0x00007f9acc9b9ce0>