NP-MRD: Showing NP-Card for Muricatalicin (NP0338199)

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Record Information

Version

2.0

Created at

2024-09-11 14:18:09 UTC

Updated at

2024-09-11 14:18:10 UTC

NP-MRD ID

NP0338199

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Muricatalicin

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262316502D          

 43 44  0  0  0  0            999 V2000
   16.7857   -5.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4501   -5.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6296   -5.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2941   -4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4736   -4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1380   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3176   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9820   -2.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1615   -2.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8260   -1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0055   -1.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6699   -0.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9264    0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3744    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8494   -0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9062    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5139   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6207    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773    2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3645   -1.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9062    2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -0.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751   -0.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7069    0.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 26  2  1  0  0  0  0
 26 23  1  0  0  0  0
 27 23  2  0  0  0  0
 27 24  1  0  0  0  0
 28 16  1  0  0  0  0
 28 19  1  0  0  0  0
 29 17  1  0  0  0  0
 29 25  1  0  0  0  0
 30 20  1  0  0  0  0
 30 24  1  0  0  0  0
 31 18  1  0  0  0  0
 32 25  1  0  0  0  0
 33 21  1  0  0  0  0
 33 31  1  0  0  0  0
 34 22  1  0  0  0  0
 34 32  1  0  0  0  0
 35 27  1  0  0  0  0
 36 28  1  0  0  0  0
 37 29  1  0  0  0  0
 38 30  1  0  0  0  0
 39 31  1  0  0  0  0
 40 32  1  0  0  0  0
 41 35  2  0  0  0  0
 42 26  1  0  0  0  0
 42 35  1  0  0  0  0
 43 33  1  0  0  0  0
 43 34  1  0  0  0  0
M  END


  Mrv2104 05262316502D          

 43 44  0  0  0  0            999 V2000
   16.7857   -5.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4501   -5.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6296   -5.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2941   -4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4736   -4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1380   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3176   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9820   -2.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1615   -2.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8260   -1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0055   -1.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6699   -0.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9264    0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3744    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8494   -0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9062    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5139   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6207    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773    2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3645   -1.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9062    2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -0.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751   -0.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7069    0.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 26  2  1  0  0  0  0
 26 23  1  0  0  0  0
 27 23  2  0  0  0  0
 27 24  1  0  0  0  0
 28 16  1  0  0  0  0
 28 19  1  0  0  0  0
 29 17  1  0  0  0  0
 29 25  1  0  0  0  0
 30 20  1  0  0  0  0
 30 24  1  0  0  0  0
 31 18  1  0  0  0  0
 32 25  1  0  0  0  0
 33 21  1  0  0  0  0
 33 31  1  0  0  0  0
 34 22  1  0  0  0  0
 34 32  1  0  0  0  0
 35 27  1  0  0  0  0
 36 28  1  0  0  0  0
 37 29  1  0  0  0  0
 38 30  1  0  0  0  0
 39 31  1  0  0  0  0
 40 32  1  0  0  0  0
 41 35  2  0  0  0  0
 42 26  1  0  0  0  0
 42 35  1  0  0  0  0
 43 33  1  0  0  0  0
 43 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338199

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CC(O)CCCCCC(O)CCC(O)CC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(39)33-21-22-34(43-33)32(40)25-29(37)17-14-12-13-16-28(36)19-20-30(38)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3

> <INCHI_KEY>
BUCMIVANQORDFI-UHFFFAOYNA-N

> <FORMULA>
C35H64O8

> <MOLECULAR_WEIGHT>
612.889

> <EXACT_MASS>
612.460119021

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
74.9802193774312

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-3-{2,5,11,13-tetrahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
6.246742104999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.799921032830332

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.990752164885054

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6861432647953363

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
170.9691

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-3-{2,5,11,13-tetrahydroxy-13-[5-(1-hydroxytridecyl)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      31.333 -10.990   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.548   1.318   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.707  -9.584   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.175  -9.423   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.549  -8.016   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.017  -7.855   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.391  -6.448   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.860  -6.287   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.233  -4.880   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.701  -4.719   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.075  -3.312   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.090   1.675   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.756   2.445   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.423   2.445   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.544  -3.151   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.422   1.675   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.757   1.675   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.917  -1.744   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.755   1.675   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.421   2.445   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.529   1.157   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.499   2.302   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.986   2.302   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.425   1.675   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.017   1.157   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.580   1.675   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.089   2.445   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.091   2.445   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.088   1.675   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.386  -1.583   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.758   2.445   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.759  -0.177   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.092   1.675   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.740   0.144   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.089   3.985   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.091   3.985   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.088   0.135   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      17.480  -2.829   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      14.758   3.985   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.596  -0.887   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.247  -0.177   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      16.253   0.144   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   26                                                            
CONECT    3    1    4                                                       
CONECT    4    3    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   15                                                       
CONECT   12   13   14                                                       
CONECT   13   12   16                                                       
CONECT   14   12   17                                                       
CONECT   15   11   18                                                       
CONECT   16   13   28                                                       
CONECT   17   14   29                                                       
CONECT   18   15   31                                                       
CONECT   19   20   28                                                       
CONECT   20   19   30                                                       
CONECT   21   22   33                                                       
CONECT   22   21   34                                                       
CONECT   23   26   27                                                       
CONECT   24   27   30                                                       
CONECT   25   29   32                                                       
CONECT   26    2   23   42                                                  
CONECT   27   23   24   35                                                  
CONECT   28   16   19   36                                                  
CONECT   29   17   25   37                                                  
CONECT   30   20   24   38                                                  
CONECT   31   18   33   39                                                  
CONECT   32   25   34   40                                                  
CONECT   33   21   31   43                                                  
CONECT   34   22   32   43                                                  
CONECT   35   27   41   42                                                  
CONECT   36   28                                                            
CONECT   37   29                                                            
CONECT   38   30                                                            
CONECT   39   31                                                            
CONECT   40   32                                                            
CONECT   41   35                                                            
CONECT   42   26   35                                                       
CONECT   43   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₆₄O₈

Average Mass

612.8890 Da

Monoisotopic Mass

612.46012 Da

IUPAC Name

5-methyl-3-{2,5,11,13-tetrahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-2,5-dihydrofuran-2-one

Traditional Name

5-methyl-3-{2,5,11,13-tetrahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CC(O)CCCCCC(O)CCC(O)CC1=CC(C)OC1=O

InChI Identifier

InChI=1/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(39)33-21-22-34(43-33)32(40)25-29(37)17-14-12-13-16-28(36)19-20-30(38)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3

InChI Key

BUCMIVANQORDFI-UHFFFAOYNA-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	6.25	ChemAxon
pKa (Strongest Acidic)	8.99	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	170.97 m³·mol⁻¹	ChemAxon
Polarizability	74.98 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

Not Available

References

General References

Not Available

Showing NP-Card for Muricatalicin (NP0338199)

MOL for NP0338199 (Muricatalicin)

3D MOL for NP0338199 (Muricatalicin)

3D SDF for NP0338199 (Muricatalicin)

3D-SDF for NP0338199 (Muricatalicin)

PDB for NP0338199 (Muricatalicin)

3D PDB for NP0338199 (Muricatalicin)

SMILES for NP0338199 (Muricatalicin)

INCHI for NP0338199 (Muricatalicin)

Structure for NP0338199 (Muricatalicin)

3D Structure for NP0338199 (Muricatalicin)