NP-MRD: Showing NP-Card for Muricin G (NP0337583)

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Record Information

Version

2.0

Created at

2024-09-11 11:29:10 UTC

Updated at

2024-09-11 11:29:10 UTC

NP-MRD ID

NP0337583

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Muricin G

Description

Based on a literature review very few articles have been published on Muricin G.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262314012D          

 42 43  0  0  0  0            999 V2000
   -5.6889   -0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889   -1.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045   -1.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214   -0.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045   -0.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902    1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045   -2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902   -2.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617    1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949    1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517    1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802    1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761   -2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -2.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -2.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215   -2.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926   -2.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -2.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211   -2.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -2.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0495   -2.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637   -2.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6200    1.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6200   -2.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    1.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517    1.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889    1.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775    2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4655    1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160    2.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995   -0.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361   -2.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 21 36  1  0  0  0  0
 21 39  2  0  0  0  0
 22 23  1  0  0  0  0
 23 42  2  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END


  Mrv2104 05262314012D          

 42 43  0  0  0  0            999 V2000
   -5.6889   -0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889   -1.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045   -1.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214   -0.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045   -0.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902    1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045   -2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902   -2.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617    1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949    1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517    1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802    1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761   -2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -2.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -2.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215   -2.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926   -2.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -2.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211   -2.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -2.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0495   -2.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637   -2.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6200    1.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6200   -2.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    1.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517    1.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889    1.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775    2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4655    1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160    2.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995   -0.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361   -2.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 21 36  1  0  0  0  0
 21 39  2  0  0  0  0
 22 23  1  0  0  0  0
 23 42  2  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337583

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C/CCC(O)C1CCC(O1)C(O)CCCCC(O)CCCCCC(O)CC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h10-11,25,27,29-34,36-39H,3-9,12-24,26H2,1-2H3/b11-10-

> <INCHI_KEY>
CYINDKRPEUGVGU-KHPPLWFENA-N

> <FORMULA>
C35H62O7

> <MOLECULAR_WEIGHT>
594.874

> <EXACT_MASS>
594.449554336

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
72.43245347860037

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-3-(2,8,13-trihydroxy-13-{5-[(4Z)-1-hydroxytridec-4-en-1-yl]oxolan-2-yl}tridecyl)-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
7.344332981333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.87194188825535

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.990753263565058

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2743091055443834

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
170.4598000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-3-(2,8,13-trihydroxy-13-{5-[(4Z)-1-hydroxytridec-4-en-1-yl]oxolan-2-yl}tridecyl)-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0     -10.619  -0.826   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.619  -2.367   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.155  -2.842   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.253  -1.596   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -9.155  -0.356   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.155   1.183   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.822   1.954   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.155  -4.381   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.822  -5.152   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.489   1.183   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.155   1.954   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.822   1.183   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.489   1.954   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.156   1.183   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.177   1.954   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.511   1.183   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.844   1.954   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.177   1.183   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.510   1.954   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.843   1.183   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.176   1.954   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.489  -4.381   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.155  -5.152   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.307  -4.432   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.973  -5.203   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.359  -4.432   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.693  -5.203   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.026  -4.432   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.359  -5.203   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.692  -4.432   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.026  -5.203   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -10.491   1.954   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -10.491  -5.152   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.489   3.495   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.510   3.495   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.582   1.317   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.619   2.457   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.851   3.798   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.336   3.495   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.483   5.203   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.892  -0.194   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.614  -5.152   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7   32                                                  
CONECT    7    6   10                                                       
CONECT    8    3    9   33                                                  
CONECT    9    8   22                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   34                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   35                                                  
CONECT   20   19   21                                                       
CONECT   21   20   36   39                                                  
CONECT   22    9   23                                                       
CONECT   23   22   42                                                       
CONECT   24   25   42                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32    6                                                            
CONECT   33    8                                                            
CONECT   34   13                                                            
CONECT   35   19                                                            
CONECT   36   21   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   21   38                                                       
CONECT   40   38                                                            
CONECT   41   36                                                            
CONECT   42   23   24                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₆₂O₇

Average Mass

594.8740 Da

Monoisotopic Mass

594.44955 Da

IUPAC Name

5-methyl-3-(2,8,13-trihydroxy-13-{5-[(4Z)-1-hydroxytridec-4-en-1-yl]oxolan-2-yl}tridecyl)-2,5-dihydrofuran-2-one

Traditional Name

5-methyl-3-(2,8,13-trihydroxy-13-{5-[(4Z)-1-hydroxytridec-4-en-1-yl]oxolan-2-yl}tridecyl)-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C/CCC(O)C1CCC(O1)C(O)CCCCC(O)CCCCCC(O)CC1=CC(C)OC1=O

InChI Identifier

InChI=1/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h10-11,25,27,29-34,36-39H,3-9,12-24,26H2,1-2H3/b11-10-

InChI Key

CYINDKRPEUGVGU-KHPPLWFENA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.34	ChemAxon
pKa (Strongest Acidic)	8.99	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	170.46 m³·mol⁻¹	ChemAxon
Polarizability	72.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Muricin G (NP0337583)

MOL for NP0337583 (Muricin G)

3D MOL for NP0337583 (Muricin G)

3D SDF for NP0337583 (Muricin G)

3D-SDF for NP0337583 (Muricin G)

PDB for NP0337583 (Muricin G)

3D PDB for NP0337583 (Muricin G)

SMILES for NP0337583 (Muricin G)

INCHI for NP0337583 (Muricin G)

Structure for NP0337583 (Muricin G)

3D Structure for NP0337583 (Muricin G)