Showing metabocard for Lichenysin-G2a (MMDBc0006156)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 23:28:43 UTC
Update Date2022-08-31 06:24:57 UTC
Metabolite IDMMDBc0006156
Metabolite Identification
Common NameLichenysin-G2a
DescriptionLichenysin-G2a 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-G2a.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fa4e4014e70>

Lichenysin-G2a
  Mrv1652309292000022D          

 71 71  0  0  0  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x00007fa4e4014e70>

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3D SDF for #<Metabolite:0x00007fa4e4014e70>
Lichenysin-G2a
  Mrv1652309292000022D          

 71 71  0  0  0  0            999 V2000
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 24 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 20 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
 16 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
 43 11  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0006156

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)CCCCCCC1CC(=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)CC)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C51H90N8O12/c1-13-32(11)19-17-15-16-18-20-34-26-41(61)53-35(21-22-40(52)60)45(64)54-36(23-28(3)4)46(65)55-37(24-29(5)6)48(67)58-43(31(9)10)50(69)57-39(27-42(62)63)47(66)56-38(25-30(7)8)49(68)59-44(33(12)14-2)51(70)71-34/h28-39,43-44H,13-27H2,1-12H3,(H2,52,60)(H,53,61)(H,54,64)(H,55,65)(H,56,66)(H,57,69)(H,58,67)(H,59,68)(H,62,63)

> <INCHI_KEY>
NEXHYHQPSGRWAI-UHFFFAOYSA-N

> <FORMULA>
C51H90N8O12

> <MOLECULAR_WEIGHT>
1007.325

> <EXACT_MASS>
1006.66782037

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
111.31159852242493

> <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-(7-methylnonyl)-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>
2.79

> <JCHEM_LOGP>
4.623338638333333

> <ALOGPS_LOGS>
-5.11

> <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>
310.38999999999993

> <JCHEM_REFRACTIVITY>
264.5943000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[21-(2-carbamoylethyl)-12-isopropyl-25-(7-methylnonyl)-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:0x00007fa4e4014e70>
Download
PDB for #<Metabolite:0x00007fa4e4014e70>
HEADER    PROTEIN                                 29-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Lichenysin-G2a                                    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-SEP-20         0                                  
HETATM    1  C   UNK     0      16.924  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.384  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.614  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.384  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.074  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.304  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.764  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.994  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.454  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.684   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.144   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.951   1.528   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.384   2.960   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.733   3.702   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       4.479   4.206   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.292   5.187   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.899   5.843   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.374   7.308   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       0.386   6.131   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -1.151   6.035   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.616   5.559   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.272   6.952   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      -3.916   4.734   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -4.970   3.611   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.712   2.262   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.144   2.829   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      -6.095   0.770   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -6.095  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.712  -2.262   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.144  -2.829   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      -4.970  -3.611   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -3.916  -4.734   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.616  -5.559   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.272  -6.952   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      -1.151  -6.035   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       0.386  -6.131   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.899  -5.843   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.374  -7.308   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       3.292  -5.187   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       4.479  -4.206   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.384  -2.960   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.733  -3.702   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.951  -1.528   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.601  -5.260   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.249  -6.759   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.075  -4.815   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.198  -5.869   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.482  -7.668   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.800  -8.521   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.704 -10.058   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.180  -7.836   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.898  -5.920   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.416  -5.664   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -6.953  -4.220   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -7.398  -6.850   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -7.623  -0.963   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -8.554   0.264   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -8.220  -2.383   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.216   4.516   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -6.055   6.048   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -7.301   6.953   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -4.648   6.674   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -1.440   7.548   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.274   8.554   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.563  10.066   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.180   8.047   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.117   6.488   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       5.656   6.423   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       6.481   7.723   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       5.767   9.088   0.000  0.00  0.00           O+0
HETATM   71  N   UNK     0       8.020   7.659   0.000  0.00  0.00           N+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   43                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   67                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   63                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   59                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   56                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   52                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   48                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   11                                                       
CONECT   44   40   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48   36   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   32   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   28   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   24   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   20   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67   16   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  142    0
END

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3D PDB for #<Metabolite:0x00007fa4e4014e70>
Download
SMILES for #<Metabolite:0x00007fa4e4014e70>
CCC(C)CCCCCCC1CC(=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)CC)C(=O)O1
Download
INCHI for #<Metabolite:0x00007fa4e4014e70>
InChI=1S/C51H90N8O12/c1-13-32(11)19-17-15-16-18-20-34-26-41(61)53-35(21-22-40(52)60)45(64)54-36(23-28(3)4)46(65)55-37(24-29(5)6)48(67)58-43(31(9)10)50(69)57-39(27-42(62)63)47(66)56-38(25-30(7)8)49(68)59-44(33(12)14-2)51(70)71-34/h28-39,43-44H,13-27H2,1-12H3,(H2,52,60)(H,53,61)(H,54,64)(H,55,65)(H,56,66)(H,57,69)(H,58,67)(H,59,68)(H,62,63)
Download
SynonymsNot Available
Molecular FormulaC51H90N8O12
Average Mass1007.325
Monoisotopic Mass1006.66782037
IUPAC Name2-[3-(butan-2-yl)-21-(2-carbamoylethyl)-25-(7-methylnonyl)-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-(7-methylnonyl)-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)CCCCCCC1CC(=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)CC)C(=O)O1
InChI Identifier
InChI=1S/C51H90N8O12/c1-13-32(11)19-17-15-16-18-20-34-26-41(61)53-35(21-22-40(52)60)45(64)54-36(23-28(3)4)46(65)55-37(24-29(5)6)48(67)58-43(31(9)10)50(69)57-39(27-42(62)63)47(66)56-38(25-30(7)8)49(68)59-44(33(12)14-2)51(70)71-34/h28-39,43-44H,13-27H2,1-12H3,(H2,52,60)(H,53,61)(H,54,64)(H,55,65)(H,56,66)(H,57,69)(H,58,67)(H,59,68)(H,62,63)
InChI KeyNEXHYHQPSGRWAI-UHFFFAOYSA-N