NP-MRD: Showing NP-Card for (24E)-3α,7α-dihydroxy-5β-cholest-24-enoyl-CoA (NP0339976)

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Record Information

Version

2.0

Created at

2024-09-12 00:37:52 UTC

Updated at

2024-09-12 00:37:52 UTC

NP-MRD ID

NP0339976

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(24E)-3α,7α-dihydroxy-5β-cholest-24-enoyl-CoA

Description

(24E)-3Œ±,7Œ±-dihydroxy-5Œ≤-cholest-24-enoyl-CoA belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Based on a literature review very few articles have been published on (24E)-3Œ±,7Œ±-dihydroxy-5Œ≤-cholest-24-enoyl-CoA.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252301312D          

 92 98  0  0  1  0            999 V2000
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M  CHG  4  58  -1  61  -1  63  -1  64  -1
M  END


  Mrv2104 05252301312D          

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  -13.5480    8.2454    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -12.4843    6.9840    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -13.6469    7.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1265    7.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9008    9.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6497    7.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1213    7.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8309    8.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5746    6.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3481   10.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3855    8.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1964    8.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0162    7.6147    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0136    8.5636    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8855    7.6866    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058    1.6602    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731   -0.6323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677   -0.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1020    3.0566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    1.2514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171    1.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    2.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580    3.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4874   10.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    2.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9500    9.7901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7411    8.7193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6292    5.9325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9209   10.9253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 26  1  1  0  0  0  0
  2 27  1  0  0  0  0
  3 46  1  0  0  0  0
  4 46  1  0  0  0  0
 47  5  1  6  0  0  0
 48  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 26  8  1  0  0  0  0
  9 79  1  0  0  0  0
  9 27  2  0  0  0  0
 10 11  1  0  0  0  0
 30 10  1  0  0  0  0
 31 11  1  0  0  0  0
 12 15  1  0  0  0  0
 29 12  1  0  0  0  0
 13 16  1  0  0  0  0
 32 13  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 47 15  1  0  0  0  0
 48 16  1  0  0  0  0
 17 51  1  0  0  0  0
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 19 78  1  0  0  0  0
 28 20  1  0  0  0  0
 29 20  1  0  0  0  0
 28 21  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  6  0  0  0
 22 70  1  0  0  0  0
 23 46  1  0  0  0  0
 23 71  1  0  0  0  0
 24 52  2  0  0  0  0
 24 53  1  0  0  0  0
 25 54  2  0  0  0  0
 25 55  1  0  0  0  0
 26 80  1  1  0  0  0
 30 26  1  1  0  0  0
 27 45  1  0  0  0  0
 28 81  1  1  0  0  0
 47 28  1  0  0  0  0
 29 82  1  1  0  0  0
 29 56  1  0  0  0  0
 30 83  1  6  0  0  0
 48 30  1  0  0  0  0
 31 84  1  6  0  0  0
 36 31  1  0  0  0  0
 31 48  1  0  0  0  0
 32 85  1  6  0  0  0
 36 32  1  0  0  0  0
 32 47  1  0  0  0  0
 33 86  1  1  0  0  0
 36 33  1  0  0  0  0
 33 57  1  0  0  0  0
 34 87  1  1  0  0  0
 39 34  1  0  0  0  0
 34 72  1  0  0  0  0
 35 50  2  0  0  0  0
 35 58  1  0  0  0  0
 36 88  1  1  0  0  0
 37 41  2  0  0  0  0
 37 42  1  0  0  0  0
 37 54  1  0  0  0  0
 38 89  1  6  0  0  0
 38 39  1  0  0  0  0
 38 44  1  0  0  0  0
 38 59  1  1  0  0  0
 39 90  1  6  0  0  0
 39 73  1  1  0  0  0
 40 91  1  1  0  0  0
 40 43  1  0  0  0  0
 40 46  1  0  0  0  0
 40 60  1  0  0  0  0
 41 49  1  0  0  0  0
 41 52  1  0  0  0  0
 42 53  2  0  0  0  0
 42 55  1  0  0  0  0
 43 51  2  0  0  0  0
 43 61  1  0  0  0  0
 44 92  1  1  0  0  0
 44 55  1  6  0  0  0
 44 72  1  0  0  0  0
 45 62  2  0  0  0  0
 45 78  1  0  0  0  0
 63 75  1  0  0  0  0
 64 75  1  0  0  0  0
 65 75  2  0  0  0  0
 66 76  1  0  0  0  0
 67 76  2  0  0  0  0
 68 77  1  0  0  0  0
 69 77  2  0  0  0  0
 70 76  1  0  0  0  0
 71 77  1  0  0  0  0
 73 75  1  0  0  0  0
 74 76  1  0  0  0  0
 74 77  1  0  0  0  0
M  CHG  4  58  -1  61  -1  63  -1  64  -1
M  END
> <DATABASE_ID>
NP0339976

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CC[C@@]([H])(C)[C@@]1([H])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])CC[C@@]12C)=C(\C)C(=O)SCC\N=C(/[O-])CC\N=C(/[O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/b27-9+/t26-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47-,48+/m1/s1

> <INCHI_KEY>
SEBZZAWTQNNGPK-ZAKCUDBYSA-J

> <FORMULA>
C48H74N7O19P3S

> <MOLECULAR_WEIGHT>
1178.13

> <EXACT_MASS>
1177.399499678

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
118.85321615405219

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z,2R)-N-{2-[(Z)-(2-{[(2E,6R)-6-[(1R,3aS,3bR,4R,5aS,7R,9aR,9bS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoyl]sulfanyl}ethyl)carboximidato]ethyl}-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethylbutanimidate

> <JCHEM_LOGP>
1.022492456331053

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.9129161115575465

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8196849523318589

> <JCHEM_PKA_STRONGEST_BASIC>
4.85780437220714

> <JCHEM_POLAR_SURFACE_AREA>
422.3900000000001

> <JCHEM_REFRACTIVITY>
303.3910999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(Z,2R)-N-{2-[(Z)-(2-{[(2E,6R)-6-[(1R,3aS,3bR,4R,5aS,7R,9aR,9bS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoyl]sulfanyl}ethyl)carboximidato]ethyl}-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethylbutanimidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0       3.892  -0.597   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.320   2.678   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.327  10.704   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.474  11.865   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.821   1.361   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.124   0.610   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.841  -0.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.786   1.041   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.685   0.035   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.829   3.525   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.103   4.389   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.853   1.903   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.305   1.089   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.108   6.584   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.337   1.632   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.789   0.818   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.688   8.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.477   4.736   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.896   3.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.383   4.528   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.874   5.435   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -20.798  17.623   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.480  12.711   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -29.544  18.458   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -25.465  21.513   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.312   0.830   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.265   1.462   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.867   4.257   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.376   3.351   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.257   2.046   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.319   3.444   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.828   2.538   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.358   5.164   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -22.323  17.833   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.583   6.373   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.835   3.715   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -27.918  21.074   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -24.776  17.395   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -23.391  16.723   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.320   9.858   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -29.457  21.124   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -27.192  19.716   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.794   9.648   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -24.566  18.920   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.790   1.673   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -13.900  11.285   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.344   2.809   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.796   1.996   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0     -30.184  22.482   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      -7.002   4.947   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0     -11.214   8.221   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0     -30.270  19.816   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0     -28.005  18.408   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0     -26.851  22.184   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0     -25.676  19.987   0.000  0.00  0.00           N+0
HETATM   56  O   UNK     0      14.892   3.622   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       7.366   6.341   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -6.637   7.589   0.000  0.00  0.00           O-1
HETATM   59  O   UNK     0     -26.134  16.668   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -14.265   8.642   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -10.849  10.863   0.000  0.00  0.00           O-1
HETATM   62  O   UNK     0      -3.736   0.457   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -25.290  15.391   0.000  0.00  0.00           O-1
HETATM   64  O   UNK     0     -23.304  13.037   0.000  0.00  0.00           O-1
HETATM   65  O   UNK     0     -25.474  13.221   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -18.903  14.460   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -18.481  17.511   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -18.013  13.768   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -15.160  14.929   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -20.218  16.196   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -16.006  12.922   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -23.050  19.191   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -23.120  15.207   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -17.167  15.775   0.000  0.00  0.00           O+0
HETATM   75  P   UNK     0     -24.297  14.214   0.000  0.00  0.00           P+0
HETATM   76  P   UNK     0     -18.692  15.985   0.000  0.00  0.00           P+0
HETATM   77  P   UNK     0     -16.586  14.348   0.000  0.00  0.00           P+0
HETATM   78  S   UNK     0      -3.371   3.099   0.000  0.00  0.00           S+0
HETATM   79  H   UNK     0      -1.630  -1.180   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.366  -0.386   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      11.390   5.706   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      14.369   2.174   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.744   2.336   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.312   2.267   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       9.351   3.986   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.882   6.612   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0     -21.443  19.097   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.842   4.893   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0     -26.040  18.275   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0     -21.917  16.276   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0     -12.375  11.074   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0     -24.119  20.394   0.000  0.00  0.00           H+0
CONECT    1   26                                                            
CONECT    2   27                                                            
CONECT    3   46                                                            
CONECT    4   46                                                            
CONECT    5   47                                                            
CONECT    6   48                                                            
CONECT    7    8    9                                                       
CONECT    8    7   26                                                       
CONECT    9    7   79   27                                                  
CONECT   10   11   30                                                       
CONECT   11   10   31                                                       
CONECT   12   15   29                                                       
CONECT   13   16   32                                                       
CONECT   14   17   35                                                       
CONECT   15   12   47                                                       
CONECT   16   13   48                                                       
CONECT   17   14   51                                                       
CONECT   18   19   50                                                       
CONECT   19   18   78                                                       
CONECT   20   28   29                                                       
CONECT   21   28   33                                                       
CONECT   22   34   70                                                       
CONECT   23   46   71                                                       
CONECT   24   52   53                                                       
CONECT   25   54   55                                                       
CONECT   26    1    8   80   30                                             
CONECT   27    2    9   45                                                  
CONECT   28   20   21   81   47                                             
CONECT   29   12   20   82   56                                             
CONECT   30   10   26   83   48                                             
CONECT   31   11   84   36   48                                             
CONECT   32   13   85   36   47                                             
CONECT   33   21   86   36   57                                             
CONECT   34   22   87   39   72                                             
CONECT   35   14   50   58                                                  
CONECT   36   31   32   33   88                                             
CONECT   37   41   42   54                                                  
CONECT   38   89   39   44   59                                             
CONECT   39   34   38   90   73                                             
CONECT   40   91   43   46   60                                             
CONECT   41   37   49   52                                                  
CONECT   42   37   53   55                                                  
CONECT   43   40   51   61                                                  
CONECT   44   38   92   55   72                                             
CONECT   45   27   62   78                                                  
CONECT   46    3    4   23   40                                             
CONECT   47    5   15   28   32                                             
CONECT   48    6   16   30   31                                             
CONECT   49   41                                                            
CONECT   50   18   35                                                       
CONECT   51   17   43                                                       
CONECT   52   24   41                                                       
CONECT   53   24   42                                                       
CONECT   54   25   37                                                       
CONECT   55   25   42   44                                                  
CONECT   56   29                                                            
CONECT   57   33                                                            
CONECT   58   35                                                            
CONECT   59   38                                                            
CONECT   60   40                                                            
CONECT   61   43                                                            
CONECT   62   45                                                            
CONECT   63   75                                                            
CONECT   64   75                                                            
CONECT   65   75                                                            
CONECT   66   76                                                            
CONECT   67   76                                                            
CONECT   68   77                                                            
CONECT   69   77                                                            
CONECT   70   22   76                                                       
CONECT   71   23   77                                                       
CONECT   72   34   44                                                       
CONECT   73   39   75                                                       
CONECT   74   76   77                                                       
CONECT   75   63   64   65   73                                             
CONECT   76   66   67   70   74                                             
CONECT   77   68   69   71   74                                             
CONECT   78   19   45                                                       
CONECT   79    9                                                            
CONECT   80   26                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   36                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
CONECT   91   40                                                            
CONECT   92   44                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  196    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₇₄N₇O₁₉P₃S

Average Mass

1178.1300 Da

Monoisotopic Mass

1177.39950 Da

IUPAC Name

(Z,2R)-N-{2-[(Z)-(2-{[(2E,6R)-6-[(1R,3aS,3bR,4R,5aS,7R,9aR,9bS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoyl]sulfanyl}ethyl)carboximidato]ethyl}-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethylbutanimidate

Traditional Name

(Z,2R)-N-{2-[(Z)-(2-{[(2E,6R)-6-[(1R,3aS,3bR,4R,5aS,7R,9aR,9bS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoyl]sulfanyl}ethyl)carboximidato]ethyl}-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethylbutanimidate

CAS Registry Number

Not Available

SMILES

[H]\C(CC[C@@]([H])(C)[C@@]1([H])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])CC[C@@]12C)=C(\C)C(=O)SCC\N=C(/[O-])CC\N=C(/[O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

InChI Identifier

InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/b27-9+/t26-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47-,48+/m1/s1

InChI Key

SEBZZAWTQNNGPK-ZAKCUDBYSA-J

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Triterpenoid
Purine ribonucleoside diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Dihydroxy bile acid, alcohol, or derivatives
Cholane-skeleton
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
7-hydroxysteroid
7-alpha-hydroxysteroid
3-alpha-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Steroid
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
Organic pyrophosphate
Imidazopyrimidine
Imidolactam
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Heteroaromatic compound
Tetrahydrofuran
2-imidazoline
Cyclic alcohol
Azole
Carbothioic s-ester
Thiocarboxylic acid ester
Secondary alcohol
Amino acid or derivatives
Formamidine
Oxacycle
Azacycle
Organoheterocyclic compound
Sulfenyl compound
Carboximidamide
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid
Amidine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Alcohol
Organic anion
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	1.02	ChemAxon
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.86	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	422.39 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	303.39 m³·mol⁻¹	ChemAxon
Polarizability	118.85 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (24E)-3α,7α-dihydroxy-5β-cholest-24-enoyl-CoA (NP0339976)

MOL for NP0339976 ((24E)-3α,7α-dihydroxy-5β-cholest-24-enoyl-CoA)

3D MOL for NP0339976 ((24E)-3α,7α-dihydroxy-5β-cholest-24-enoyl-CoA)

3D SDF for NP0339976 ((24E)-3α,7α-dihydroxy-5β-cholest-24-enoyl-CoA)

3D-SDF for NP0339976 ((24E)-3α,7α-dihydroxy-5β-cholest-24-enoyl-CoA)

PDB for NP0339976 ((24E)-3α,7α-dihydroxy-5β-cholest-24-enoyl-CoA)

3D PDB for NP0339976 ((24E)-3α,7α-dihydroxy-5β-cholest-24-enoyl-CoA)

SMILES for NP0339976 ((24E)-3α,7α-dihydroxy-5β-cholest-24-enoyl-CoA)

INCHI for NP0339976 ((24E)-3α,7α-dihydroxy-5β-cholest-24-enoyl-CoA)

Structure for NP0339976 ((24E)-3α,7α-dihydroxy-5β-cholest-24-enoyl-CoA)

3D Structure for NP0339976 ((24E)-3α,7α-dihydroxy-5β-cholest-24-enoyl-CoA)