NP-MRD: Showing NP-Card for 3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA (NP0087668)

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Record Information

Version

2.0

Created at

2022-05-11 16:56:22 UTC

Updated at

2022-05-11 16:56:23 UTC

NP-MRD ID

NP0087668

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA

Description

3A,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA, also known as 24-oxo-25(R)-trihydroxycoprostanoyl-CoA or R-trhoccoa, 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,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA is a strong basic compound (based on its pKa). Within humans, 3a,7a,12a-trihydroxy-5b-24-oxocholestanoyl-CoA participates in a number of enzymatic reactions. In particular, 3a,7a,12a-trihydroxy-5b-24-oxocholestanoyl-CoA can be biosynthesized from 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoic acid through the action of the enzyme bile acyl-CoA synthetase. In addition, 3a,7a,12a-trihydroxy-5b-24-oxocholestanoyl-CoA can be converted into 3a,7a,12a-trihydroxy-5b-24-oxocholestanoyl-CoA through the action of the enzyme Alpha-methylacyl-CoA racemase. In humans, 3a,7a,12a-trihydroxy-5b-24-oxocholestanoyl-CoA is involved in cerebrotendinous xanthomatosis (ctx). They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. 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 are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. 3A,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA is an intermediate in bile acid synthesis. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231220552D          

 83 89  0  0  0  0            999 V2000
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M  END

     RDKit          3D

158164  0  0  0  0  0  0  0  0999 V2000
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   -5.3236    3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429    2.9157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2806    2.1240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8712    3.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289    2.1240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7066    1.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724    2.9102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9430    1.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5966    1.5343    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283    4.3517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5257    2.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4156    1.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6020    0.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862    4.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283    5.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862    5.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179    3.9367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545    5.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179    5.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7440    4.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7440    5.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233    6.4484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7269   -3.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1355   -3.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8290   -4.9196    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
  4  9  1  0  0  0  0
  4 10  1  1  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  1  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 32 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
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 45 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  2  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  2  0  0  0  0
 56 59  1  0  0  0  0
 60 59  1  1  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  1  6  0  0  0
 62 65  1  0  0  0  0
 63 66  1  6  0  0  0
 64 67  1  0  0  0  0
 65 68  1  1  0  0  0
 67 69  1  0  0  0  0
 67 70  1  0  0  0  0
 67 71  2  0  0  0  0
 68 72  1  0  0  0  0
 68 73  1  0  0  0  0
 72 74  2  0  0  0  0
 72 75  1  0  0  0  0
 73 76  2  0  0  0  0
 74 77  1  0  0  0  0
 75 78  2  0  0  0  0
 77 79  2  0  0  0  0
 77 80  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 14  1  0  0  0  0
 21 24  1  0  0  0  0
 63 65  1  0  0  0  0
 74 76  1  0  0  0  0
 78 79  1  0  0  0  0
  2 81  1  1  0  0  0
  3 82  1  1  0  0  0
 15 83  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0087668

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCC(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]3O[C@H]([C@H](O)[C@@H]3OP(O)(O)=O)N3C=NC4=C3N=CN=C4N)C1(C)[C@@H](O)C[C@@]1([H])C2[C@H](O)C[C@]2([H])C[C@H](O)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24?,25?,26-,27+,28?,29-,30-,32+,33+,34-,36?,38+,39+,40?,44+,47?,48?/m0/s1

> <INCHI_KEY>
AWLXQJGPNLCTLM-XFQWJXLTSA-N

> <FORMULA>
C48H78N7O21P3S

> <MOLECULAR_WEIGHT>
1214.154

> <EXACT_MASS>
1213.418432819

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
119.51266740297947

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <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-({2-methyl-3-oxo-6-[(1S,5R,7S,9R,11S,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
-3.504530452737505

> <ALOGPS_LOGS>
-3.00

> <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>
4.946045739396877

> <JCHEM_POLAR_SURFACE_AREA>
441.38999999999993

> <JCHEM_REFRACTIVITY>
284.8233000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e+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-({2-methyl-3-oxo-6-[(1S,5R,7S,9R,11S,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoyl}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  C   UNK     0      13.882  -6.146   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.567  -5.381   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.197  -5.391   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.861  -7.654   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.577  -3.863   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.917  -5.371   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.511  -6.177   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.207  -3.873   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.166  -8.429   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.781  -8.714   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.262  -3.098   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.892  -3.119   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.567  -2.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.927  -3.853   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.491  -7.675   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.826  -5.422   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.501  -4.648   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.283  -1.580   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.962  -2.028   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      17.795  -8.449   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.121  -6.207   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.937  -0.795   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.608  -0.795   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.100  -7.715   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.602  -1.580   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.160  -8.765   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.267  -0.795   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.932  -1.580   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.267   0.744   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.597  -0.785   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.932  -3.119   0.000  0.00  0.00           C+0
HETATM   32  S   UNK     0       3.251  -1.559   0.000  0.00  0.00           S+0
HETATM   33  O   UNK     0       4.576   0.683   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.906  -0.775   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.550  -1.559   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -0.805  -0.775   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -2.151  -1.559   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.486  -0.775   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.151  -3.119   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.841  -1.559   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      -6.187  -0.785   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      -7.542  -1.559   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.877  -0.785   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.542  -3.119   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.243  -1.559   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.877   0.775   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -11.578  -0.785   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.253  -2.956   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.263   0.051   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -12.924  -1.559   0.000  0.00  0.00           O+0
HETATM   51  P   UNK     0     -14.544  -1.590   0.000  0.00  0.00           P+0
HETATM   52  O   UNK     0     -14.544   1.580   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -14.565  -3.435   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -16.104  -1.580   0.000  0.00  0.00           O+0
HETATM   55  P   UNK     0     -14.544   4.872   0.000  0.00  0.00           P+0
HETATM   56  O   UNK     0     -12.068   4.902   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -14.544   6.441   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -16.124   4.892   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -9.937   5.912   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -8.480   5.443   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -7.990   3.965   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -7.226   6.360   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -6.401   3.965   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -8.786   2.854   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -5.922   5.432   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -5.494   2.711   0.000  0.00  0.00           O+0
HETATM   67  P   UNK     0     -10.447   2.864   0.000  0.00  0.00           P+0
HETATM   68  N   UNK     0      -5.279   8.123   0.000  0.00  0.00           N+0
HETATM   69  O   UNK     0     -10.315   4.352   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -11.976   2.823   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -10.457   1.284   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -8.001   8.123   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -5.279   9.703   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -8.001   9.703   0.000  0.00  0.00           C+0
HETATM   75  N   UNK     0      -9.367   7.349   0.000  0.00  0.00           N+0
HETATM   76  N   UNK     0      -6.635  10.508   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0      -9.367  10.488   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -10.722   8.123   0.000  0.00  0.00           C+0
HETATM   79  N   UNK     0     -10.722   9.703   0.000  0.00  0.00           N+0
HETATM   80  N   UNK     0      -9.377  12.037   0.000  0.00  0.00           N+0
HETATM   81  H   UNK     0      12.557  -7.023   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      15.186  -6.910   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      16.481  -9.183   0.000  0.00  0.00           H+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6   81                                             
CONECT    3    1    7    8   82                                             
CONECT    4    1    9   10                                                  
CONECT    5    2   11   12   13                                             
CONECT    6    2   14                                                       
CONECT    7    3   15   16   17                                             
CONECT    8    3   12                                                       
CONECT    9    4   15                                                       
CONECT   10    4                                                            
CONECT   11    5   18   14                                                  
CONECT   12    5   19    8                                                  
CONECT   13    5                                                            
CONECT   14    6   11                                                       
CONECT   15    7   20    9   83                                             
CONECT   16    7   21                                                       
CONECT   17    7                                                            
CONECT   18   11   22   23                                                  
CONECT   19   12                                                            
CONECT   20   15   24                                                       
CONECT   21   16   24                                                       
CONECT   22   18   25                                                       
CONECT   23   18                                                            
CONECT   24   20   26   21                                                  
CONECT   25   22   27                                                       
CONECT   26   24                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27   30   31                                                  
CONECT   29   27                                                            
CONECT   30   28   32   33                                                  
CONECT   31   28                                                            
CONECT   32   30   34                                                       
CONECT   33   30                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37   40                                                       
CONECT   39   37                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42   45   46                                                  
CONECT   44   42                                                            
CONECT   45   43   47   48   49                                             
CONECT   46   43                                                            
CONECT   47   45   50                                                       
CONECT   48   45                                                            
CONECT   49   45                                                            
CONECT   50   47   51                                                       
CONECT   51   50   52   53   54                                             
CONECT   52   51   55                                                       
CONECT   53   51                                                            
CONECT   54   51                                                            
CONECT   55   52   56   57   58                                             
CONECT   56   55   59                                                       
CONECT   57   55                                                            
CONECT   58   55                                                            
CONECT   59   56   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60   63   64                                                  
CONECT   62   60   65                                                       
CONECT   63   61   66   65                                                  
CONECT   64   61   67                                                       
CONECT   65   62   68   63                                                  
CONECT   66   63                                                            
CONECT   67   64   69   70   71                                             
CONECT   68   65   72   73                                                  
CONECT   69   67                                                            
CONECT   70   67                                                            
CONECT   71   67                                                            
CONECT   72   68   74   75                                                  
CONECT   73   68   76                                                       
CONECT   74   72   77   76                                                  
CONECT   75   72   78                                                       
CONECT   76   73   74                                                       
CONECT   77   74   79   80                                                  
CONECT   78   75   79                                                       
CONECT   79   77   78                                                       
CONECT   80   77                                                            
CONECT   81    2                                                            
CONECT   82    3                                                            
CONECT   83   15                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  178    0
END

View in JSmol

Synonyms

Value	Source
(24R,25R)-3-alpha,7-alpha,12-alpha,24-Tetrahydroxy-5-beta-cholestan-26-oyl-CoA	HMDB
(24R,25R)-3-alpha,7-alpha,12-alpha,24-Tetrahydroxy-5-beta-cholestan-26-oyl-coenzyme A	HMDB
24-oxo-25(R)-Trihydroxycoprostanoyl-CoA	HMDB
24-oxo-25(R)-Trihydroxycoprostanoyl-coenzyme A	HMDB
25(R)-24-oxo-3alpha,7alpha,12alpha-Trihydroxycoprostanoyl-CoA	HMDB
25(R)-24-oxo-3alpha,7alpha,12alpha-Trihydroxycoprostanoyl-coenzyme A	HMDB
25(R)-3alpha,7alpha,12alpha-Trihydroxy-24-oxo-5beta-cholestanoyl-CoA	HMDB
25(R)-3alpha,7alpha,12alpha-Trihydroxy-24-oxo-5beta-cholestanoyl-coenzyme A	HMDB
25(R)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-24-on-26-oyl-CoA	HMDB
25(R)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-24-on-26-oyl-coenzyme A	HMDB
25(R)-5beta-Cholestane-3alpha,7alpha,12alpha-triol-24-on-26-oyl-CoA	HMDB
25(R)-5beta-Cholestane-3alpha,7alpha,12alpha-triol-24-on-26-oyl-coenzyme A	HMDB
3-alpha,7-alpha,12-alpha,24-Tetrahydroxy-5-beta-cholestan-26-oyl-CoA	HMDB
3-alpha,7-alpha,12-alpha,24-Tetrahydroxy-5-beta-cholestan-26-oyl-coenzyme A	HMDB
3-alpha,7-alpha,12-alpha-Trihydroxy-24-oxo-5-beta-cholestanoyl-CoA	HMDB
3-alpha,7-alpha,12-alpha-Trihydroxy-24-oxo-5-beta-cholestanoyl-coenzyme A	HMDB
3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-coenzyme A	HMDB
3alpha,7alpha,12alpha-Trihydroxy-24-oxo-5beta-cholestanoyl-CoA	HMDB
3alpha,7alpha,12alpha-Trihydroxy-24-oxo-5beta-cholestanoyl-coenzyme A	HMDB
3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA	HMDB
3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-coenzyme A	HMDB
R-TrHOCCoA	HMDB
R-TrHOCcoenzyme A	HMDB

Chemical Formula

C₄₈H₇₈N₇O₂₁P₃S

Average Mass

1214.1540 Da

Monoisotopic Mass

1213.41843 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-({2-methyl-3-oxo-6-[(1S,5R,7S,9R,11S,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoyl}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-({2-methyl-3-oxo-6-[(1S,5R,7S,9R,11S,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC(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]3O[C@H]([C@H](O)[C@@H]3OP(O)(O)=O)N3C=NC4=C3N=CN=C4N)C1(C)[C@@H](O)C[C@@]1([H])C2[C@H](O)C[C@]2([H])C[C@H](O)CCC12C

InChI Identifier

InChI=1S/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24?,25?,26-,27+,28?,29-,30-,32+,33+,34-,36?,38+,39+,40?,44+,47?,48?/m0/s1

InChI Key

AWLXQJGPNLCTLM-XFQWJXLTSA-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
Trihydroxy bile acid, alcohol, or derivatives
24-oxosteroid
Hydroxy bile acid, alcohol, or derivatives
Cholane-skeleton
Bile acid, alcohol, or derivatives
3-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
Oxosteroid
3-alpha-hydroxysteroid
7-hydroxysteroid
Steroid
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
Organic pyrophosphate
6-aminopurine
Pentose monosaccharide
Monosaccharide phosphate
Purine
Imidazopyrimidine
Aminopyrimidine
Monoalkyl phosphate
Monosaccharide
N-acyl-amine
N-substituted imidazole
Phosphoric acid ester
Pyrimidine
Fatty amide
1,3-dicarbonyl compound
Alkyl phosphate
Organic phosphoric acid derivative
Imidolactam
Azole
Cyclic alcohol
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Thiocarboxylic acid ester
Ketone
Amino acid or derivatives
Secondary alcohol
Carboxamide group
Secondary carboxylic acid amide
Carbothioic s-ester
Polyol
Organoheterocyclic compound
Azacycle
Thiocarboxylic acid or derivatives
Oxacycle
Sulfenyl compound
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Primary amine
Amine
Organosulfur compound
Organonitrogen compound
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	0.82	ALOGPS
logP	-3.5	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	441.39 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	284.82 m³·mol⁻¹	ChemAxon
Polarizability	119.51 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