NP-MRD: Showing NP-Card for 3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA (NP0086895)

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Record Information

Version

2.0

Created at

2022-05-11 16:34:01 UTC

Updated at

2022-05-11 16:34:01 UTC

NP-MRD ID

NP0086895

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA

Description

3A,7a,12a-Trihydroxy-5b-cholestanoyl-CoA, also known as 3,7,12-trihydroxycoprostanoyl-CoA or thca-CoA, belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain. 3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA was first documented in 1992 (PMID: 1351423). 3A,7a,12a-Trihydroxy-5b-cholestanoyl-CoA is a strong basic compound (based on its pKa) (PMID: 8694830).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231219242D          

 84 90  0  0  1  0            999 V2000
   23.2616  -15.3653    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0519  -21.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5845  -21.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5563  -16.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8378  -12.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   33.1708   -6.0232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   32.8339   -6.7763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   34.1613   -6.9181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.5160  -11.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0266   -6.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3233  -11.3779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.5795  -10.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  2 11  1  0  0  0  0
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  2 17  1  0  0  0  0
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  8 58  2  0  0  0  0
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M  END

     RDKit          3D

159165  0  0  0  0  0  0  0  0999 V2000
   -2.5026    0.7020   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804   -0.3599    0.7689 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.5668   -0.6960   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5324   -1.5537   -0.0265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9001   -2.8255    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4262   -1.0604    1.0201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0129   -0.6276    2.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1723    0.2783    2.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02231219242D          

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   32.8339   -6.7763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   34.1613   -6.9181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.5160  -11.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0266   -6.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3233  -11.3779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.5795  -10.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6250   -6.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0828   -8.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2362   -7.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8359   -9.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7953  -10.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3638  -10.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0217   -7.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5848   -5.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1038  -20.7452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8936  -20.8270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1765  -19.7589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4666  -18.9101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8501  -22.0264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  2  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  2  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  2  0  0  0  0
 38  5  1  6  0  0  0
 42  6  1  6  0  0  0
 51  7  1  6  0  0  0
  8 58  2  0  0  0  0
  9 61  2  0  0  0  0
 10 66  1  0  0  0  0
 10 67  1  0  0  0  0
 64 11  1  1  0  0  0
 65 12  1  1  0  0  0
 13 69  1  0  0  0  0
 14 68  2  0  0  0  0
 70 15  1  1  0  0  0
 18 75  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 63  1  0  0  0  0
 26 68  1  0  0  0  0
 67 27  1  6  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 73  2  0  0  0  0
 28 74  1  0  0  0  0
 29 72  2  0  0  0  0
 29 79  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  2  0  0  0  0
 31 78  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 32 46  1  1  0  0  0
 33 34  1  0  0  0  0
 33 41  1  0  0  0  0
 33 80  1  6  0  0  0
 34 35  1  0  0  0  0
 34 42  1  0  0  0  0
 34 81  1  1  0  0  0
 35 36  1  0  0  0  0
 35 39  1  0  0  0  0
 35 82  1  6  0  0  0
 36 40  1  0  0  0  0
 36 45  1  0  0  0  0
 36 49  1  1  0  0  0
 37 43  1  0  0  0  0
 37 47  1  0  0  0  0
 37 83  1  6  0  0  0
 38 39  1  0  0  0  0
 40 44  1  0  0  0  0
 40 48  1  0  0  0  0
 40 84  1  1  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 45 50  1  0  0  0  0
 47 52  1  0  0  0  0
 47 53  1  6  0  0  0
 48 51  1  0  0  0  0
 50 51  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 59 60  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 65 67  1  0  0  0  0
 66 69  1  6  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 75  1  0  0  0  0
 71 76  1  0  0  0  0
 71 77  1  0  0  0  0
 72 74  1  0  0  0  0
 74 78  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0086895

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](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/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,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+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1

> <INCHI_KEY>
MNYDLIUNNOCPHG-TUTZYBGQSA-N

> <FORMULA>
C48H80N7O20P3S

> <MOLECULAR_WEIGHT>
1200.17

> <EXACT_MASS>
1199.439168261

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
118.87920680476444

> <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[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,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>
1.21

> <JCHEM_LOGP>
-2.837247090633018

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178515

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
424.3199999999998

> <JCHEM_REFRACTIVITY>
284.1301

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trihydroxycoprostanoyl-coa

> <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      43.422 -28.682   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      61.923  -8.576   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      57.798 -14.748   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      55.812 -16.530   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      34.196 -33.649   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      35.564 -40.628   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      27.224 -40.660   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      43.972 -31.292   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      46.364 -23.973   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      62.433 -13.682   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      61.151  -9.908   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      64.483 -10.264   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      59.305 -14.430   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      50.335 -20.410   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      53.899 -22.385   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      60.591  -7.804   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      62.696  -7.243   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      55.334 -17.993   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      56.291 -15.066   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      63.256  -9.348   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      57.480 -13.241   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      58.115 -16.255   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      57.276 -17.008   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      54.349 -16.051   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      46.914 -26.583   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      50.885 -23.020   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      65.173 -13.543   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      67.010 -15.208   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      66.825 -11.273   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      69.433 -11.837   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      70.248 -14.377   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      35.530 -35.959   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      35.530 -37.499   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.196 -38.269   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.863 -37.499   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.461 -38.280   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.987 -35.490   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      34.196 -35.189   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.863 -35.959   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.449 -39.884   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      36.987 -37.969   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      34.221 -39.873   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.886 -36.729   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      32.838 -40.686   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      30.034 -37.411   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      35.530 -34.419   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      37.466 -34.026   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      30.008 -40.730   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      31.473 -36.740   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      28.574 -38.224   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.561 -39.895   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      38.972 -33.708   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      36.437 -32.880   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      39.451 -32.245   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      40.958 -31.927   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      41.436 -30.463   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      40.408 -29.317   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      42.943 -30.146   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      44.929 -28.364   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      45.407 -26.901   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      47.392 -25.119   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      48.899 -24.801   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      49.378 -23.338   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      61.919 -11.243   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      63.450 -11.407   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      61.290 -12.649   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      63.768 -12.914   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      51.363 -21.556   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      59.783 -12.967   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      52.870 -21.239   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      53.348 -19.775   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      66.500 -12.778   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      65.488 -15.041   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      67.641 -13.813   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      53.827 -18.311   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      51.885 -19.296   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      54.812 -20.253   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      69.107 -13.342   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      68.292 -10.802   0.000  0.00  0.00           C+0
HETATM   80  H   UNK     0      35.660 -38.724   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      35.268 -38.877   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      33.929 -36.883   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      38.204 -35.299   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      31.454 -41.116   0.000  0.00  0.00           H+0
CONECT    1   58   59                                                       
CONECT    2   11   16   17   20                                             
CONECT    3   13   19   21   22                                             
CONECT    4   18   19   23   24                                             
CONECT    5   38                                                            
CONECT    6   42                                                            
CONECT    7   51                                                            
CONECT    8   58                                                            
CONECT    9   61                                                            
CONECT   10   66   67                                                       
CONECT   11    2   64                                                       
CONECT   12   65                                                            
CONECT   13    3   69                                                       
CONECT   14   68                                                            
CONECT   15   70                                                            
CONECT   16    2                                                            
CONECT   17    2                                                            
CONECT   18    4   75                                                       
CONECT   19    3    4                                                       
CONECT   20    2                                                            
CONECT   21    3                                                            
CONECT   22    3                                                            
CONECT   23    4                                                            
CONECT   24    4                                                            
CONECT   25   60   61                                                       
CONECT   26   63   68                                                       
CONECT   27   67   72   73                                                  
CONECT   28   73   74                                                       
CONECT   29   72   79                                                       
CONECT   30   78   79                                                       
CONECT   31   78                                                            
CONECT   32   33   37   38   46                                             
CONECT   33   32   34   41   80                                             
CONECT   34   33   35   42   81                                             
CONECT   35   34   36   39   82                                             
CONECT   36   35   40   45   49                                             
CONECT   37   32   43   47   83                                             
CONECT   38    5   32   39                                                  
CONECT   39   35   38                                                       
CONECT   40   36   44   48   84                                             
CONECT   41   33   43                                                       
CONECT   42    6   34   44                                                  
CONECT   43   37   41                                                       
CONECT   44   40   42                                                       
CONECT   45   36   50                                                       
CONECT   46   32                                                            
CONECT   47   37   52   53                                                  
CONECT   48   40   51                                                       
CONECT   49   36                                                            
CONECT   50   45   51                                                       
CONECT   51    7   48   50                                                  
CONECT   52   47   54                                                       
CONECT   53   47                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58    1    8   56                                                  
CONECT   59    1   60                                                       
CONECT   60   25   59                                                       
CONECT   61    9   25   62                                                  
CONECT   62   61   63                                                       
CONECT   63   26   62                                                       
CONECT   64   11   65   66                                                  
CONECT   65   12   64   67                                                  
CONECT   66   10   64   69                                                  
CONECT   67   10   27   65                                                  
CONECT   68   14   26   70                                                  
CONECT   69   13   66                                                       
CONECT   70   15   68   71                                                  
CONECT   71   70   75   76   77                                             
CONECT   72   27   29   74                                                  
CONECT   73   27   28                                                       
CONECT   74   28   72   78                                                  
CONECT   75   18   71                                                       
CONECT   76   71                                                            
CONECT   77   71                                                            
CONECT   78   30   31   74                                                  
CONECT   79   29   30                                                       
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   37                                                            
CONECT   84   40                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  180    0
END

View in JSmol

Synonyms

Value	Source
3,7,12-Trihydroxy-5beta-cholestanoyl-CoA	ChEBI
3,7,12-Trihydroxycholestan-26-oyl-CoA	ChEBI
3,7,12-Trihydroxycoprostanoyl-CoA	ChEBI
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-coenzyme A	ChEBI
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA	ChEBI
3alpha,7alpha,12alpha-Trihydroxycoprostanoyl-CoA	ChEBI
S-(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestane-26-thioate	ChEBI
S-(3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl)-coenzyme A	ChEBI
THCA-CoA	ChEBI
Trihydroxycoprostanoyl-CoA	ChEBI
3,7,12-Trihydroxy-5b-cholestanoyl-CoA	Generator
3,7,12-Trihydroxy-5β-cholestanoyl-CoA	Generator
3a,7a,12a-Trihydroxy-5b-cholestan-26-oyl-coenzyme A	Generator
3Α,7α,12α-trihydroxy-5β-cholestan-26-oyl-coenzyme A	Generator
3Α,7α,12α-trihydroxy-5β-cholestanoyl-CoA	Generator
3a,7a,12a-Trihydroxycoprostanoyl-CoA	Generator
3Α,7α,12α-trihydroxycoprostanoyl-CoA	Generator
S-(3a,5b,7a,12a)-3,7,12-Trihydroxycholestane-26-thioate	Generator
S-(3a,5b,7a,12a)-3,7,12-Trihydroxycholestane-26-thioic acid	Generator
S-(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestane-26-thioic acid	Generator
S-(3Α,5β,7α,12α)-3,7,12-trihydroxycholestane-26-thioate	Generator
S-(3Α,5β,7α,12α)-3,7,12-trihydroxycholestane-26-thioic acid	Generator
S-(3a,7a,12a-Trihydroxy-5b-cholestanoyl)-coenzyme A	Generator
S-(3Α,7α,12α-trihydroxy-5β-cholestanoyl)-coenzyme A	Generator
(25R)-3-alpha,7-alpha,12-alpha-Trihydroxy-5-beta-cholestan-26-oyl-CoA	HMDB
(25R)-3-alpha,7-alpha,12-alpha-Trihydroxy-5-beta-cholestan-26-oyl-coenzyme A	HMDB
(25R)-3-alpha,7-alpha,12-alpha-Trihydroxy-5-beta-cholestanoyl-CoA	HMDB
(25R)-3-alpha,7-alpha,12-alpha-Trihydroxy-5-beta-cholestanoyl-coenzyme A	HMDB
25(S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA	HMDB
25(S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-coenzyme A	HMDB
25(S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA	HMDB
25(S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-coenzyme A	HMDB
25(S)-5beta-Cholestane-3alpha,7alpha,12alpha-triol-26-oyl-CoA	HMDB
25(S)-5beta-Cholestane-3alpha,7alpha,12alpha-triol-26-oyl-coenzyme A	HMDB
25(S)-Trihydroxycoprostanoyl-CoA	HMDB
25(S)-Trihydroxycoprostanoyl-coenzyme A	HMDB
3-alpha,7-alpha,12-alpha-Trihydroxy-5-beta- cholanoyl-CoA	HMDB
3-alpha,7-alpha,12-alpha-Trihydroxy-5-beta- cholanoyl-coenzyme A	HMDB
3a,7a,12a-Trihydroxy-5b-cholestan-26-oyl-CoA	HMDB
3a,7a,12a-Trihydroxy-5b-cholestanoate	HMDB
3a,7a,12a-Trihydroxy-5b-cholestanoic acid	HMDB
3a,7a,12a-Trihydroxy-5b-cholestanoic acid coenzyme A ester	HMDB
3a,7a,12a-Trihydroxy-5b-cholestanoyl CoA	HMDB
3a,7a,12a-Trihydroxy-5b-cholestanoyl coenzyme A	HMDB
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA(S)	HMDB
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-coenzyme A	HMDB
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-coenzyme A(S)	HMDB
S-(3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl)-coenzyme	HMDB
S-TrHCCoA	HMDB
S-TRHCcoenzyme A	HMDB
3alpha,7alpha,12alpha-Trihydroxy-5 beta-cholestan-26-oyl-coenzyme A	HMDB
3Α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA	HMDB
3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA	Generator

Chemical Formula

C₄₈H₈₀N₇O₂₀P₃S

Average Mass

1200.1700 Da

Monoisotopic Mass

1199.43917 Da

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,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

trihydroxycoprostanoyl-coa

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](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/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,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+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1

InChI Key

MNYDLIUNNOCPHG-TUTZYBGQSA-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 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

2,3,4-saturated fatty acyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cholestanoyl-CoA (CHEBI:15493 )

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	1.21	ALOGPS
logP	-2.8	ChemAxon
logS	-3.1	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	12	ChemAxon
Polar Surface Area	424.32 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	284.13 m³·mol⁻¹	ChemAxon
Polarizability	118.88 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

HMDB0002178

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022888

KNApSAcK ID

Not Available

Chemspider ID

13085527

KEGG Compound ID

C05448

BioCyc ID

Not Available

BiGG ID

44498

Wikipedia Link

Not Available

METLIN ID

6529

PubChem Compound

15942872

PDB ID

Not Available

ChEBI ID

15493

Good Scents ID

Not Available

References

General References

Pedersen JI, Veggan T, Bjorkhem I: Substrate stereospecificity in oxidation of (25S)-3 alpha, 7 alpha, 12 alpha-trihydroxy-5 beta-cholestanoyl-CoA by peroxisomal trihydroxy-5 beta-cholestanoyl-CoA oxidase. Biochem Biophys Res Commun. 1996 Jul 5;224(1):37-42. doi: 10.1006/bbrc.1996.0981. [PubMed:8694830 ]
Koibuchi Y, Yamada J, Watanabe T, Kurosawa T, Tohma M, Suga T: Study on stereospecificity of enzyme reaction related to peroxisomal bile acid synthesis in rat liver. Chem Pharm Bull (Tokyo). 1992 Feb;40(2):446-8. doi: 10.1248/cpb.40.446. [PubMed:1351423 ]

Showing NP-Card for 3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA (NP0086895)

MOL for NP0086895 (3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA)

3D MOL for NP0086895 (3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA)

3D SDF for NP0086895 (3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA)

3D-SDF for NP0086895 (3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA)

PDB for NP0086895 (3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA)

3D PDB for NP0086895 (3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA)

SMILES for NP0086895 (3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA)

INCHI for NP0086895 (3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA)

Structure for NP0086895 (3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA)

3D Structure for NP0086895 (3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA)