NP-MRD: Showing NP-Card for Isomurisolenin (NP0335782)

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Record Information

Version

2.0

Created at

2024-09-11 03:12:40 UTC

Updated at

2024-09-11 03:12:40 UTC

NP-MRD ID

NP0335782

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isomurisolenin

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262305442D          

 41 42  0  0  0  0            999 V2000
   -2.3357   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2310   23.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5467   19.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7262   19.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8823   20.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3907   18.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7027   20.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5702   18.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0383   20.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2346   17.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8588   21.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4142   17.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0386   16.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456   16.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020   23.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0013   21.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5165   22.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0876   22.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1943   21.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0786   16.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9524   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2581   16.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3339   23.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5165   21.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379   18.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5635   16.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1624   23.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7818   22.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7061   17.4016    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
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 28  2  1  0  0  0  0
 28 26  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 21  1  0  0  0  0
 30 27  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
 33 31  1  0  0  0  0
 34 25  1  0  0  0  0
 34 32  1  0  0  0  0
 35 29  1  0  0  0  0
 36 28  2  0  0  0  0
 37 31  1  0  0  0  0
 38 32  1  0  0  0  0
 39 35  2  0  0  0  0
 40 30  1  0  0  0  0
 40 35  1  0  0  0  0
 41 33  1  0  0  0  0
 41 34  1  0  0  0  0
M  END


  Mrv2104 05262305442D          

 41 42  0  0  0  0            999 V2000
   -2.3357   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2310   23.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5467   19.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7262   19.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8823   20.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3907   18.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7027   20.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5702   18.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0383   20.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2346   17.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8588   21.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4142   17.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0386   16.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456   16.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020   23.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0013   21.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5165   22.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0876   22.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1943   21.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0786   16.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9524   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2581   16.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3339   23.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5165   21.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379   18.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5635   16.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1624   23.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7818   22.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7061   17.4016    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
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 28  2  1  0  0  0  0
 28 26  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 21  1  0  0  0  0
 30 27  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
 33 31  1  0  0  0  0
 34 25  1  0  0  0  0
 34 32  1  0  0  0  0
 35 29  1  0  0  0  0
 36 28  2  0  0  0  0
 37 31  1  0  0  0  0
 38 32  1  0  0  0  0
 39 35  2  0  0  0  0
 40 30  1  0  0  0  0
 40 35  1  0  0  0  0
 41 33  1  0  0  0  0
 41 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335782

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CC\C=C\CCCCCCC1CC(CC(C)=O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1/C35H62O6/c1-3-4-5-6-7-8-9-13-16-19-22-31(37)33-24-25-34(41-33)32(38)23-20-17-14-11-10-12-15-18-21-30-27-29(26-28(2)36)35(39)40-30/h14,17,29-34,37-38H,3-13,15-16,18-27H2,1-2H3/b17-14+

> <INCHI_KEY>
YFCCZVVITZJHSQ-SAPNQHFANA-N

> <FORMULA>
C35H62O6

> <MOLECULAR_WEIGHT>
578.875

> <EXACT_MASS>
578.454639716

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
72.87200232410198

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(7E)-11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undec-7-en-1-yl]-3-(2-oxopropyl)oxolan-2-one

> <JCHEM_LOGP>
8.520910364

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.49624832531689

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.89387157119402

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1486649841714534

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
166.9374

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[(7E)-11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undec-7-en-1-yl]-3-(2-oxopropyl)oxolan-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      -4.360  32.627   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.031  43.367   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.026  31.857   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.693  32.627   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.359  31.857   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.975  32.627   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.308  31.857   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.642  32.627   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.976  31.857   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.421  36.203   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.889  36.042   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.047  37.610   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.310  32.627   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.263  34.635   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.578  37.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.643  31.857   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.731  34.474   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.205  39.178   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.977  32.627   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.105  33.067   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.736  39.339   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.311  31.857   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.573  32.906   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.139  30.325   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.645  30.005   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.364  43.367   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.869  41.066   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.697  42.597   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.030  42.597   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.363  40.746   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.644  32.627   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.947  31.500   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.978  31.857   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.415  31.339   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.623  43.224   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      32.697  41.057   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      11.644  34.167   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      17.852  30.254   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      28.303  44.730   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      27.593  42.079   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      14.385  32.483   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   28                                                            
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   13                                                       
CONECT   10   11   12                                                       
CONECT   11   10   14                                                       
CONECT   12   10   15                                                       
CONECT   13    9   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   30                                                       
CONECT   22   19   31                                                       
CONECT   23   20   32                                                       
CONECT   24   25   33                                                       
CONECT   25   24   34                                                       
CONECT   26   28   29                                                       
CONECT   27   29   30                                                       
CONECT   28    2   26   36                                                  
CONECT   29   26   27   35                                                  
CONECT   30   21   27   40                                                  
CONECT   31   22   33   37                                                  
CONECT   32   23   34   38                                                  
CONECT   33   24   31   41                                                  
CONECT   34   25   32   41                                                  
CONECT   35   29   39   40                                                  
CONECT   36   28                                                            
CONECT   37   31                                                            
CONECT   38   32                                                            
CONECT   39   35                                                            
CONECT   40   30   35                                                       
CONECT   41   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₆₂O₆

Average Mass

578.8750 Da

Monoisotopic Mass

578.45464 Da

IUPAC Name

5-[(7E)-11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undec-7-en-1-yl]-3-(2-oxopropyl)oxolan-2-one

Traditional Name

5-[(7E)-11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undec-7-en-1-yl]-3-(2-oxopropyl)oxolan-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CC\C=C\CCCCCCC1CC(CC(C)=O)C(=O)O1

InChI Identifier

InChI=1/C35H62O6/c1-3-4-5-6-7-8-9-13-16-19-22-31(37)33-24-25-34(41-33)32(38)23-20-17-14-11-10-12-15-18-21-30-27-29(26-28(2)36)35(39)40-30/h14,17,29-34,37-38H,3-13,15-16,18-27H2,1-2H3/b17-14+

InChI Key

YFCCZVVITZJHSQ-SAPNQHFANA-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	8.52	ChemAxon
pKa (Strongest Acidic)	13.89	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	166.94 m³·mol⁻¹	ChemAxon
Polarizability	72.87 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 Isomurisolenin (NP0335782)

MOL for NP0335782 (Isomurisolenin)

3D MOL for NP0335782 (Isomurisolenin)

3D SDF for NP0335782 (Isomurisolenin)

3D-SDF for NP0335782 (Isomurisolenin)

PDB for NP0335782 (Isomurisolenin)

3D PDB for NP0335782 (Isomurisolenin)

SMILES for NP0335782 (Isomurisolenin)

INCHI for NP0335782 (Isomurisolenin)

Structure for NP0335782 (Isomurisolenin)

3D Structure for NP0335782 (Isomurisolenin)