Showing metabocard for Lichenysin-G5a (MMDBc0009180)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 01:46:42 UTC
Update Date2022-08-31 06:29:43 UTC
Metabolite IDMMDBc0009180
Metabolite Identification
Common NameLichenysin-G5a
DescriptionLichenysin-G5a 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. Based on a literature review very few articles have been published on Lichenysin-G5a.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb38d0feb0>

Lichenysin-G5a
  Mrv1652309292000082D          

 72 72  0  0  0  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x00007fdb38d0feb0>

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3D SDF for #<Metabolite:0x00007fdb38d0feb0>
Lichenysin-G5a
  Mrv1652309292000082D          

 72 72  0  0  0  0            999 V2000
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 50 52  1  0  0  0  0
 34 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 30 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 26 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
 22 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 18 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
 45 13  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0009180

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)CCCCCCCCCC1CC(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(O)=O)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)O1

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

> <FORMULA>
C52H92N8O12

> <MOLECULAR_WEIGHT>
1021.352

> <EXACT_MASS>
1020.683470434

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
164

> <JCHEM_AVERAGE_POLARIZABILITY>
113.31879694790452

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
5.0679073033333335

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.496912327911417

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.194620478563347

> <JCHEM_POLAR_SURFACE_AREA>
310.38999999999993

> <JCHEM_REFRACTIVITY>
269.1953000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.37e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb38d0feb0>
Download
PDB for #<Metabolite:0x00007fdb38d0feb0>
HEADER    PROTEIN                                 29-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Lichenysin-G5a                                    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-SEP-20         0                                  
HETATM    1  C   UNK     0      19.234  -6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.694  -6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.924  -8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.924  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.384  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.614  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.074  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.304  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.764  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.994  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.454  -1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.684   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.144   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.951   1.528   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.384   2.960   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.733   3.702   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       4.479   4.206   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.292   5.187   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.899   5.843   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.374   7.308   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       0.386   6.131   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -1.151   6.035   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.616   5.559   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.272   6.952   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      -3.916   4.734   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -4.970   3.611   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.712   2.262   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.144   2.829   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      -6.095   0.770   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -6.095  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.712  -2.262   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.144  -2.829   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      -4.970  -3.611   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -3.916  -4.734   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.616  -5.559   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.272  -6.952   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      -1.151  -6.035   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       0.386  -6.131   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.899  -5.843   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.374  -7.308   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0       3.292  -5.187   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       4.479  -4.206   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.384  -2.960   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.733  -3.702   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.951  -1.528   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.601  -5.260   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.249  -6.759   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.075  -4.815   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.482  -7.668   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.800  -8.521   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.704 -10.058   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.180  -7.836   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.898  -5.920   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.416  -5.664   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.953  -4.220   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -7.398  -6.850   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -7.623  -0.963   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -8.554   0.264   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -8.220  -2.383   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -6.216   4.516   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -6.055   6.048   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -7.301   6.953   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -4.648   6.674   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -1.440   7.548   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.274   8.554   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -0.563  10.066   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.180   8.047   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.117   6.488   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       5.656   6.423   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       6.481   7.723   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       5.767   9.088   0.000  0.00  0.00           O+0
HETATM   72  N   UNK     0       8.020   7.659   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    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   45                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   68                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   64                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   60                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   57                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   53                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   49                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   13                                                       
CONECT   46   42   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   38   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   34   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   30   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   26   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   22   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   18   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   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:0x00007fdb38d0feb0>
Download
SMILES for #<Metabolite:0x00007fdb38d0feb0>
CC(C)CCCCCCCCCC1CC(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(O)=O)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)O1
Download
INCHI for #<Metabolite:0x00007fdb38d0feb0>
InChI=1S/C52H92N8O12/c1-29(2)20-18-16-14-13-15-17-19-21-35-27-42(62)54-36(22-23-41(53)61)46(65)55-37(24-30(3)4)47(66)56-38(25-31(5)6)49(68)59-44(33(9)10)51(70)58-40(28-43(63)64)48(67)57-39(26-32(7)8)50(69)60-45(34(11)12)52(71)72-35/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)
Download
SynonymsNot Available
Molecular FormulaC52H92N8O12
Average Mass1021.352
Monoisotopic Mass1020.683470434
IUPAC Name2-[21-(2-carbamoylethyl)-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid
Traditional Name[21-(2-carbamoylethyl)-3,12-diisopropyl-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid
CAS Registry NumberNot Available
SMILES
CC(C)CCCCCCCCCC1CC(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(O)=O)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)O1
InChI Identifier
InChI=1S/C52H92N8O12/c1-29(2)20-18-16-14-13-15-17-19-21-35-27-42(62)54-36(22-23-41(53)61)46(65)55-37(24-30(3)4)47(66)56-38(25-31(5)6)49(68)59-44(33(9)10)51(70)58-40(28-43(63)64)48(67)57-39(26-32(7)8)50(69)60-45(34(11)12)52(71)72-35/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 KeyIUUPKKJFQBHLPQ-UHFFFAOYSA-N