NP-MRD: Showing NP-Card for 3a,7a-Dihydroxy-5b-24-oxocholestanoyl-CoA (NP0087673)

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Record Information

Version

2.0

Created at

2022-05-11 16:56:30 UTC

Updated at

2022-05-11 16:56:30 UTC

NP-MRD ID

NP0087673

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3a,7a-Dihydroxy-5b-24-oxocholestanoyl-CoA

Description

3A,7a-Dihydroxy-5b-24-oxocholestanoyl-CoA belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative. 3A,7a-Dihydroxy-5b-24-oxocholestanoyl-CoA is a strong basic compound (based on its pKa). 3A,7a-Dihydroxy-5b-24-oxocholestanoyl-CoA exists in all living organisms, ranging from bacteria to humans. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. 3A,7a-Dihydroxy-5b-24-oxocholestanoyl-CoA is an intermediate involved in the synthesis of Chenodeoxyglycocholoyl-CoA, which is is a coenzyme A derivative of chenodeoxyglycocholate. Bile acids have potent toxic properties (e.G., Membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231220552D          

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M  END

     RDKit          3D

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   -5.4993    0.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849    4.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276    5.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849    5.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218    3.9099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591    5.6092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218    5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6422    4.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6422    5.1803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218    6.4342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9308   -4.9328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  6  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 44 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  2  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  2  0  0  0  0
 55 58  1  0  0  0  0
 59 58  1  1  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  1  6  0  0  0
 61 64  1  0  0  0  0
 62 65  1  6  0  0  0
 63 66  1  0  0  0  0
 64 67  1  1  0  0  0
 66 68  1  0  0  0  0
 66 69  1  0  0  0  0
 66 70  2  0  0  0  0
 67 71  1  0  0  0  0
 67 72  1  0  0  0  0
 71 73  2  0  0  0  0
 71 74  1  0  0  0  0
 72 75  2  0  0  0  0
 73 76  1  0  0  0  0
 74 77  2  0  0  0  0
 76 78  2  0  0  0  0
 76 79  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 16  1  0  0  0  0
 22 24  1  0  0  0  0
 62 64  1  0  0  0  0
 73 75  1  0  0  0  0
 77 78  1  0  0  0  0
 16 80  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0087673

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1[C@H](O)C2)C(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25?,26?,27-,28+,29?,30?,31?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1

> <INCHI_KEY>
QWTJBRPOHKIMDT-XWFLEUKDSA-N

> <FORMULA>
C48H78N7O20P3S

> <MOLECULAR_WEIGHT>
1198.154

> <EXACT_MASS>
1197.423518197

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
118.53834845187708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methyl-3-oxoheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
-2.273719385737506

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045171466729

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479626233913

> <JCHEM_PKA_STRONGEST_BASIC>
4.946045739396937

> <JCHEM_POLAR_SURFACE_AREA>
421.1599999999999

> <JCHEM_REFRACTIVITY>
283.30780000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methyl-3-oxoheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      12.760  -5.410   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.074  -6.169   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.770  -3.880   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.101  -5.420   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.398  -5.430   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.063  -7.689   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.446  -3.131   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.094  -3.131   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.739  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.111  -3.880   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.701  -6.200   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.408  -3.901   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.367  -8.459   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.739  -8.428   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.456  -1.591   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.681  -7.709   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.036  -5.461   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.691  -4.660   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.122  -0.831   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.780  -0.821   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.985  -8.489   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.330  -6.241   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.787  -1.601   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.309  -7.750   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.442  -0.831   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.612  -8.530   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.118  -1.601   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.442   0.708   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.773  -0.831   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.118  -3.151   0.000  0.00  0.00           C+0
HETATM   31  S   UNK     0       3.449  -1.601   0.000  0.00  0.00           S+0
HETATM   32  O   UNK     0       4.763   0.719   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.094  -0.821   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.749  -1.601   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -0.606  -0.821   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -1.950  -1.601   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.295  -0.821   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.950  -3.172   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.650  -1.601   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      -5.995  -0.821   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -7.350  -1.601   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.695  -0.821   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -7.350  -3.172   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -10.050  -1.601   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.695   0.729   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -11.405  -0.821   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.070  -2.997   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.081   0.000   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -12.739  -1.601   0.000  0.00  0.00           O+0
HETATM   50  P   UNK     0     -14.361  -1.632   0.000  0.00  0.00           P+0
HETATM   51  O   UNK     0     -14.371   1.540   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -14.382  -3.480   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -15.932  -1.612   0.000  0.00  0.00           O+0
HETATM   54  P   UNK     0     -14.371   4.835   0.000  0.00  0.00           P+0
HETATM   55  O   UNK     0     -11.887   4.866   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -14.361   6.416   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -15.932   4.866   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -9.752   5.872   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -8.305   5.420   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -7.802   3.932   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -7.032   6.323   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -6.210   3.932   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -8.602   2.802   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -5.738   5.400   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -5.297   2.679   0.000  0.00  0.00           O+0
HETATM   66  P   UNK     0     -10.255   2.823   0.000  0.00  0.00           P+0
HETATM   67  N   UNK     0      -5.092   8.099   0.000  0.00  0.00           N+0
HETATM   68  O   UNK     0     -10.132   4.311   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -11.774   2.782   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -10.265   1.252   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -7.812   8.099   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -5.092   9.670   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -7.812   9.670   0.000  0.00  0.00           C+0
HETATM   74  N   UNK     0      -9.187   7.298   0.000  0.00  0.00           N+0
HETATM   75  N   UNK     0      -6.457  10.471   0.000  0.00  0.00           N+0
HETATM   76  C   UNK     0      -9.187  10.450   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -10.532   8.099   0.000  0.00  0.00           C+0
HETATM   78  N   UNK     0     -10.532   9.670   0.000  0.00  0.00           N+0
HETATM   79  N   UNK     0      -9.187  12.011   0.000  0.00  0.00           N+0
HETATM   80  H   UNK     0      16.671  -9.208   0.000  0.00  0.00           H+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8    9                                             
CONECT    4    1   10                                                       
CONECT    5    2   11   12                                                  
CONECT    6    2   13   14                                                  
CONECT    7    3   15   10                                                  
CONECT    8    3   12                                                       
CONECT    9    3                                                            
CONECT   10    4    7                                                       
CONECT   11    5   16   17   18                                             
CONECT   12    5    8                                                       
CONECT   13    6   16                                                       
CONECT   14    6                                                            
CONECT   15    7   19   20                                                  
CONECT   16   11   21   13   80                                             
CONECT   17   11   22                                                       
CONECT   18   11                                                            
CONECT   19   15   23                                                       
CONECT   20   15                                                            
CONECT   21   16   24                                                       
CONECT   22   17   24                                                       
CONECT   23   19   25                                                       
CONECT   24   21   26   22                                                  
CONECT   25   23   27   28                                                  
CONECT   26   24                                                            
CONECT   27   25   29   30                                                  
CONECT   28   25                                                            
CONECT   29   27   31   32                                                  
CONECT   30   27                                                            
CONECT   31   29   33                                                       
CONECT   32   29                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   39                                                       
CONECT   38   36                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41   44   45                                                  
CONECT   43   41                                                            
CONECT   44   42   46   47   48                                             
CONECT   45   42                                                            
CONECT   46   44   49                                                       
CONECT   47   44                                                            
CONECT   48   44                                                            
CONECT   49   46   50                                                       
CONECT   50   49   51   52   53                                             
CONECT   51   50   54                                                       
CONECT   52   50                                                            
CONECT   53   50                                                            
CONECT   54   51   55   56   57                                             
CONECT   55   54   58                                                       
CONECT   56   54                                                            
CONECT   57   54                                                            
CONECT   58   55   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59   62   63                                                  
CONECT   61   59   64                                                       
CONECT   62   60   65   64                                                  
CONECT   63   60   66                                                       
CONECT   64   61   67   62                                                  
CONECT   65   62                                                            
CONECT   66   63   68   69   70                                             
CONECT   67   64   71   72                                                  
CONECT   68   66                                                            
CONECT   69   66                                                            
CONECT   70   66                                                            
CONECT   71   67   73   74                                                  
CONECT   72   67   75                                                       
CONECT   73   71   76   75                                                  
CONECT   74   71   77                                                       
CONECT   75   72   73                                                       
CONECT   76   73   78   79                                                  
CONECT   77   74   78                                                       
CONECT   78   76   77                                                       
CONECT   79   76                                                            
CONECT   80   16                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  172    0
END

View in JSmol

Synonyms

Value	Source
3a,7a-Dihydroxy-5b-24-oxocholestanoyl-coenzyme A	HMDB
3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA	HMDB
3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-coenzyme A	HMDB
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methyl-3-oxoheptanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidate	Generator
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methyl-3-oxoheptanoyl}sulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidate	Generator
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methyl-3-oxoheptanoyl}sulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid	Generator

Chemical Formula

C₄₈H₇₈N₇O₂₀P₃S

Average Mass

1198.1540 Da

Monoisotopic Mass

1197.42352 Da

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methyl-3-oxoheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methyl-3-oxoheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1[C@H](O)C2)C(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25?,26?,27-,28+,29?,30?,31?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1

InChI Key

QWTJBRPOHKIMDT-XWFLEUKDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-oxo-acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Steroidal glycoside
Dihydroxy bile acid, alcohol, or derivatives
24-oxosteroid
Hydroxy bile acid, alcohol, or derivatives
Cholane-skeleton
Bile acid, alcohol, or derivatives
3-hydroxysteroid
Hydroxysteroid
Oxosteroid
3-alpha-hydroxysteroid
7-hydroxysteroid
Steroid
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Beta amino acid or derivatives
Monosaccharide phosphate
Organic pyrophosphate
6-aminopurine
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Fatty amide
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Pyrimidine
Alkyl phosphate
Imidolactam
1,3-dicarbonyl compound
Phosphoric acid ester
Imidazole
Azole
Heteroaromatic compound
Tetrahydrofuran
Cyclic alcohol
Carbothioic s-ester
Secondary alcohol
Thiocarboxylic acid ester
Amino acid or derivatives
Ketone
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Thiocarboxylic acid or derivatives
Sulfenyl compound
Oxacycle
Primary amine
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Amine
Organosulfur compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	1.48	ALOGPS
logP	-2.3	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	421.16 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	283.31 m³·mol⁻¹	ChemAxon
Polarizability	118.54 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0006896

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB024143

KNApSAcK ID

Not Available

Chemspider ID

389555

KEGG Compound ID

C05449

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440676

PDB ID

Not Available

ChEBI ID

28533

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3a,7a-Dihydroxy-5b-24-oxocholestanoyl-CoA (NP0087673)

MOL for NP0087673 (3a,7a-Dihydroxy-5b-24-oxocholestanoyl-CoA)

3D MOL for NP0087673 (3a,7a-Dihydroxy-5b-24-oxocholestanoyl-CoA)

3D SDF for NP0087673 (3a,7a-Dihydroxy-5b-24-oxocholestanoyl-CoA)

3D-SDF for NP0087673 (3a,7a-Dihydroxy-5b-24-oxocholestanoyl-CoA)

PDB for NP0087673 (3a,7a-Dihydroxy-5b-24-oxocholestanoyl-CoA)

3D PDB for NP0087673 (3a,7a-Dihydroxy-5b-24-oxocholestanoyl-CoA)

SMILES for NP0087673 (3a,7a-Dihydroxy-5b-24-oxocholestanoyl-CoA)

INCHI for NP0087673 (3a,7a-Dihydroxy-5b-24-oxocholestanoyl-CoA)

Structure for NP0087673 (3a,7a-Dihydroxy-5b-24-oxocholestanoyl-CoA)

3D Structure for NP0087673 (3a,7a-Dihydroxy-5b-24-oxocholestanoyl-CoA)