NP-MRD: Showing NP-Card for 3-Oxohexadecanoyl-CoA (NP0087502)

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Record Information

Version

2.0

Created at

2022-05-11 16:51:26 UTC

Updated at

2022-05-11 16:51:27 UTC

NP-MRD ID

NP0087502

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Oxohexadecanoyl-CoA

Description

3-Oxohexadecanoyl-CoA, also known as 3-ketopalmitoleoyl-CoA or 3-oxohexadec-9Z-enoyl-CoA, belongs to the class of organic compounds known as long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 13 to 21 carbon atoms. 3-Oxohexadecanoyl-CoA has a role in the synthesis and oxidation of fatty acid. A molecule of coenzyme A carrying an acetyl group is also referred to as acetyl-CoA. 3-Oxohexadecanoyl-CoA is a strong basic compound (based on its pKa). 3-Oxohexadecanoyl-CoA exists in all living species, ranging from bacteria to humans. In humans, 3-oxohexadecanoyl-CoA is involved in the metabolic disorder called the mitochondrial beta-oxidation of long chain saturated fatty acids pathway. It is involved in the pathway, fatty acid elongation in mitochondria. When it is not attached to an acyl group it is usually referred to as 'CoASH' or 'HSCoA'. In this pathway Acetyl-CoA is acted upon by the enzyme, acetyl-CoA C-acyltransferase to produce 3-Oxohexadecanoyl-CoA. Since coenzyme A is chemically a thiol, it can react with carboxylic acids to form thioesters, thus functioning as an acyl group carrier.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231220382D          

 66 68  0  0  1  0            999 V2000
   19.8946   -4.5204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6177   -4.1891    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6133   -5.0650    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1009   -6.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -4.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070   -6.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5236   -5.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0055   -3.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1708   -3.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -4.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2298   -4.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6757   -5.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3665   -5.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7082   -4.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6258   -6.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9502   -4.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2764   -5.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -4.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1539   -5.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9671   -3.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7326   -5.6778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596   -7.7053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596   -9.0330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -7.5441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500   -8.7817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644  -10.0191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9623   -5.4448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8049   -5.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181   -5.5861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.1024   -5.8426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.1247   -4.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4509   -6.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3332   -4.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0015   -3.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5801   -3.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7545   -4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2092   -5.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9118   -4.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4228   -3.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1587   -4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1759   -3.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3836   -5.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0691   -4.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2656   -3.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3160   -4.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4732   -4.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2264   -5.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 64  1  0  0  0  0
  1 66  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
 30  6  1  6  0  0  0
 31  7  1  6  0  0  0
  8 34  1  0  0  0  0
 14 41  1  0  0  0  0
 16 40  1  0  0  0  0
 19 49  2  0  0  0  0
 20 60  2  0  0  0  0
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 33 23  1  1  0  0  0
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 26 38  1  0  0  0  0
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 32 34  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 40 49  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 60  1  0  0  0  0
 57 61  1  0  0  0  0
 58 59  1  0  0  0  0
 59 63  1  0  0  0  0
 60 62  1  0  0  0  0
 62 64  1  0  0  0  0
 65 66  1  0  0  0  0
M  END

     RDKit          3D

130132  0  0  0  0  0  0  0  0999 V2000
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   11.5728    1.2865   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1732    0.8472    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2132    1.5659    3.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02231220382D          

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M  END
> <DATABASE_ID>
NP0087502

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)CC(=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=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30-,31-,32?,36-/m1/s1

> <INCHI_KEY>
NQMPLXPCRJOSHL-TZIIWEFPSA-N

> <FORMULA>
C37H64N7O18P3S

> <MOLECULAR_WEIGHT>
1019.926

> <EXACT_MASS>
1019.324138505

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
99.31337315022088

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxohexadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
-1.1625657423679936

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045157335392

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479623287816

> <JCHEM_PKA_STRONGEST_BASIC>
4.946041888096896

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999998

> <JCHEM_REFRACTIVITY>
237.34110000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxohexadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-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  S   UNK     0      37.137  -8.438   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      12.353  -7.820   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      17.158  -9.729   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      19.811  -9.455   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      13.255 -12.446   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      11.321  -8.962   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       9.346 -11.669   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      15.911 -10.632   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      11.210  -6.787   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      13.385  -6.677   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      18.406  -8.826   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      13.496  -8.852   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      18.061 -10.976   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      21.217 -10.083   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      16.255  -8.481   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      25.435 -11.970   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      20.440  -8.049   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      19.183 -10.860   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      26.366  -8.003   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      41.354 -10.324   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      31.672  -7.455   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      38.701 -10.599   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      11.311 -14.383   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      11.311 -16.862   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       8.520 -14.082   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       7.187 -16.393   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       8.520 -18.702   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      27.930 -10.164   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      33.236  -9.615   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      11.794 -10.427   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.886 -11.672   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.258 -10.906   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.789 -12.919   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.505 -10.003   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.854 -14.853   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.210 -15.623   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.854 -16.393   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.520 -17.163   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.871  -9.809   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.276 -10.438   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.465  -9.180   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.187 -14.853   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.499  -8.403   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.242 -11.215   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      49.155  -7.970   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      50.403  -7.067   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      47.750  -7.341   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      51.808  -7.696   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      26.524  -9.535   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      46.502  -8.244   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      53.056  -6.793   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      45.096  -7.615   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      54.462  -7.421   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      43.849  -8.518   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      55.709  -6.518   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      42.443  -7.890   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      57.115  -7.147   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      29.177  -9.261   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      30.583  -9.889   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      41.196  -8.793   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      58.362  -6.244   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      39.790  -8.164   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      31.830  -8.987   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      38.542  -9.067   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      34.483  -8.712   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      35.889  -9.341   0.000  0.00  0.00           C+0
CONECT    1   64   66                                                       
CONECT    2    6    9   10   12                                             
CONECT    3    8   11   13   15                                             
CONECT    4   11   14   17   18                                             
CONECT    5   32   33                                                       
CONECT    6    2   30                                                       
CONECT    7   31                                                            
CONECT    8    3   34                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
CONECT   12    2                                                            
CONECT   13    3                                                            
CONECT   14    4   41                                                       
CONECT   15    3                                                            
CONECT   16   40                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   49                                                            
CONECT   20   60                                                            
CONECT   21   63                                                            
CONECT   22   64                                                            
CONECT   23   33   35   36                                                  
CONECT   24   36   37                                                       
CONECT   25   35   42                                                       
CONECT   26   38   42                                                       
CONECT   27   38                                                            
CONECT   28   49   58                                                       
CONECT   29   63   65                                                       
CONECT   30    6   31   32                                                  
CONECT   31    7   30   33                                                  
CONECT   32    5   30   34                                                  
CONECT   33    5   23   31                                                  
CONECT   34    8   32                                                       
CONECT   35   23   25   37                                                  
CONECT   36   23   24                                                       
CONECT   37   24   35   38                                                  
CONECT   38   26   27   37                                                  
CONECT   39   40   41   43   44                                             
CONECT   40   16   39   49                                                  
CONECT   41   14   39                                                       
CONECT   42   25   26                                                       
CONECT   43   39                                                            
CONECT   44   39                                                            
CONECT   45   46   47                                                       
CONECT   46   45   48                                                       
CONECT   47   45   50                                                       
CONECT   48   46   51                                                       
CONECT   49   19   28   40                                                  
CONECT   50   47   52                                                       
CONECT   51   48   53                                                       
CONECT   52   50   54                                                       
CONECT   53   51   55                                                       
CONECT   54   52   56                                                       
CONECT   55   53   57                                                       
CONECT   56   54   60                                                       
CONECT   57   55   61                                                       
CONECT   58   28   59                                                       
CONECT   59   58   63                                                       
CONECT   60   20   56   62                                                  
CONECT   61   57                                                            
CONECT   62   60   64                                                       
CONECT   63   21   29   59                                                  
CONECT   64    1   22   62                                                  
CONECT   65   29   66                                                       
CONECT   66    1   65                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END

View in JSmol

Synonyms

Value	Source
3-Ketopalmitoleoyl-CoA	HMDB
3-Ketopalmitoleoyl-coenzyme A	HMDB
3-Ketopalmitoyl-CoA	HMDB
3-Ketopalmitoyl-coenzyme A	HMDB
3-oxo-cis-9-Hexadecenoyl-CoA	HMDB
3-oxo-cis-9-Hexadecenoyl-coenzyme A	HMDB
3-Oxohexadec-9Z-enoyl-CoA	HMDB
3-Oxohexadec-9Z-enoyl-coenzyme A	HMDB
3-Oxohexadec-cis-9-enoyl-CoA	HMDB
3-Oxohexadec-cis-9-enoyl-coenzyme A	HMDB
3-Oxopalmitoleoyl-CoA	HMDB
3-Oxopalmitoleoyl-coenzyme A	HMDB
3-Oxopalmitoyl-CoA	HMDB
3-Oxopalmitoyl-coenzyme A	HMDB

Chemical Formula

C₃₇H₆₄N₇O₁₈P₃S

Average Mass

1019.9260 Da

Monoisotopic Mass

1019.32414 Da

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxohexadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxohexadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)CC(=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=C(N)N=CN=C12

InChI Identifier

InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30-,31-,32?,36-/m1/s1

InChI Key

NQMPLXPCRJOSHL-TZIIWEFPSA-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 long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain 3-oxoacyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
1,3-dicarbonyl compound
Imidolactam
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Ketone
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Amine
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	1.96	ALOGPS
logP	-1.2	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	380.7 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	237.34 m³·mol⁻¹	ChemAxon
Polarizability	99.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon