NP-MRD: Showing NP-Card for 3-oxocholest-4-en-26-oyl-CoA (NP0334329)

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Record Information

Version

2.0

Created at

2024-09-09 23:11:29 UTC

Updated at

2024-09-09 23:11:29 UTC

NP-MRD ID

NP0334329

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-oxocholest-4-en-26-oyl-CoA

Description

3-Oxocholest-4-en-26-oyl-coa, also known as delta(4)-dafachronoyl-coenzyme a(4-), is a member of the class of compounds known as 2,3,4-saturated fatty acyl coas. 2,3,4-Saturated fatty acyl coas are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain. 3-Oxocholest-4-en-26-oyl-coa is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). 3-Oxocholest-4-en-26-oyl-coa can be found in a number of food items such as pulses, cocoa bean, lovage, and chinese water chestnut, which makes 3-oxocholest-4-en-26-oyl-coa a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252301432D          

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M  CHG  4  57  -1  60  -1  62  -1  63  -1
M  END


  Mrv2104 05252301432D          

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   11.4664   -6.5124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.5059   -7.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9950   -6.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1700   -7.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6931   -5.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0431   -5.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2970   -7.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8681   -4.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0977   -9.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9367   -7.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8681   -6.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7213   -7.2970    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.5825   -7.0445    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8681   -5.8070    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    1.2055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    1.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    1.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6952    1.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    0.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -0.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542    0.8585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3196   -9.1438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7665   -9.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1240   -7.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4391   -3.3320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855  -10.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 27  1  1  0  0  0  0
  2 28  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
 27  8  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 31 11  1  0  0  0  0
 12 13  1  0  0  0  0
 32 12  1  0  0  0  0
 33 13  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 34 15  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 47 17  1  0  0  0  0
 48 18  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 21 77  1  0  0  0  0
 22 29  2  0  0  0  0
 22 30  1  0  0  0  0
 35 23  1  6  0  0  0
 23 69  1  0  0  0  0
 24 46  1  0  0  0  0
 24 70  1  0  0  0  0
 25 52  2  0  0  0  0
 25 53  1  0  0  0  0
 26 54  2  0  0  0  0
 26 55  1  0  0  0  0
 27 78  1  1  0  0  0
 32 27  1  1  0  0  0
 28 79  1  0  0  0  0
 28 45  1  0  0  0  0
 47 29  1  0  0  0  0
 30 56  2  0  0  0  0
 31 80  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 81  1  6  0  0  0
 48 32  1  0  0  0  0
 33 82  1  6  0  0  0
 33 48  1  0  0  0  0
 34 83  1  6  0  0  0
 34 47  1  0  0  0  0
 35 84  1  1  0  0  0
 39 35  1  0  0  0  0
 35 71  1  0  0  0  0
 36 50  2  0  0  0  0
 36 57  1  0  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 85  1  6  0  0  0
 38 39  1  0  0  0  0
 38 44  1  0  0  0  0
 38 58  1  1  0  0  0
 39 86  1  6  0  0  0
 39 72  1  1  0  0  0
 40 87  1  1  0  0  0
 40 43  1  0  0  0  0
 40 46  1  0  0  0  0
 40 59  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 60  1  0  0  0  0
 44 88  1  1  0  0  0
 44 55  1  6  0  0  0
 44 71  1  0  0  0  0
 45 61  2  0  0  0  0
 45 77  1  0  0  0  0
 62 74  1  0  0  0  0
 63 74  1  0  0  0  0
 64 74  2  0  0  0  0
 65 75  1  0  0  0  0
 66 75  2  0  0  0  0
 67 76  1  0  0  0  0
 68 76  2  0  0  0  0
 69 75  1  0  0  0  0
 70 76  1  0  0  0  0
 72 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  1  0  0  0  0
M  CHG  4  57  -1  60  -1  62  -1  63  -1
M  END
> <DATABASE_ID>
NP0334329

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(C)(CCC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@@]4(C)[C@@]3([H])CC[C@@]12C)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/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/t27-,28?,31+,32-,33+,34+,35-,38-,39-,40+,44-,47-,48+/m1/s1

> <INCHI_KEY>
QHTNQHCVKNUPEI-VSJXQGOFSA-J

> <FORMULA>
C48H72N7O18P3S

> <MOLECULAR_WEIGHT>
1160.12

> <EXACT_MASS>
1159.388934994

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
115.3158576578036

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z,2R)-N-{2-[(Z)-(2-{[(6R)-6-[(1R,3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoyl]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>
2.4091974992994256

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.9129045378703284

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8196843383334389

> <JCHEM_PKA_STRONGEST_BASIC>
4.860463412307525

> <JCHEM_POLAR_SURFACE_AREA>
399.00000000000006

> <JCHEM_REFRACTIVITY>
300.72129999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(Z,2R)-N-{2-[(Z)-(2-{[(6R)-6-[(1R,3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoyl]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      -2.651   3.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.684   3.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.893  -6.990   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.813  -6.990   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.880   4.212   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.247   3.137   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.017   2.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.317   1.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.350   1.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.465   0.458   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.959   0.138   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.145  -0.051   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.652  -0.371   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.893   4.852   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.374   3.891   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.686  -0.830   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.386   4.532   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.867   3.571   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.686  -2.370   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.019   2.250   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.685   1.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.447   2.243   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.354 -15.460   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.353  -8.530   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.141 -19.530   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.212 -20.822   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.651   2.250   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.684   2.250   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.941   1.923   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.923   3.708   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.928   1.282   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.984   1.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.422   0.962   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.404   2.747   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.688 -16.230   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.352  -0.060   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.649 -21.340   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.125 -16.748   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.095 -15.603   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.353  -5.450   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.056 -21.966   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.488 -19.809   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.020  -4.680   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.355 -18.081   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.018   1.480   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.353  -6.990   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.910   3.067   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.391   2.107   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      24.217 -23.498   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0       9.352   1.480   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      12.020  -3.140   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      25.302 -21.061   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      23.734 -18.903   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      21.242 -21.966   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      20.982 -19.488   0.000  0.00  0.00           N+0
HETATM   56  O   UNK     0     -14.429   4.028   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       8.019  -0.830   0.000  0.00  0.00           O-1
HETATM   58  O   UNK     0      22.657 -16.587   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      14.687  -4.680   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      10.686  -5.450   0.000  0.00  0.00           O-1
HETATM   61  O   UNK     0       4.018  -0.060   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      22.356 -15.086   0.000  0.00  0.00           O-1
HETATM   63  O   UNK     0      21.404 -12.156   0.000  0.00  0.00           O-1
HETATM   64  O   UNK     0      23.344 -13.145   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      16.791 -11.816   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      15.251 -14.483   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      16.227 -10.840   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      13.147 -10.840   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      17.354 -13.920   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      14.687  -9.300   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      18.849 -17.761   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      20.415 -14.097   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      14.687 -12.380   0.000  0.00  0.00           O+0
HETATM   74  P   UNK     0      21.880 -13.621   0.000  0.00  0.00           P+0
HETATM   75  P   UNK     0      16.021 -13.150   0.000  0.00  0.00           P+0
HETATM   76  P   UNK     0      14.687 -10.840   0.000  0.00  0.00           P+0
HETATM   77  S   UNK     0       5.351   2.250   0.000  0.00  0.00           S+0
HETATM   78  H   UNK     0      -1.317   3.020   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.350   3.020   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.898   2.427   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.693   0.642   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.327  -0.284   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      -9.434   1.603   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      17.397 -17.068   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      21.964 -18.039   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      18.898 -14.634   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      12.020  -6.220   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      19.386 -19.278   0.000  0.00  0.00           H+0
CONECT    1   27                                                            
CONECT    2   28                                                            
CONECT    3   46                                                            
CONECT    4   46                                                            
CONECT    5   47                                                            
CONECT    6   48                                                            
CONECT    7    8    9                                                       
CONECT    8    7   27                                                       
CONECT    9    7   28                                                       
CONECT   10   11   29                                                       
CONECT   11   10   31                                                       
CONECT   12   13   32                                                       
CONECT   13   12   33                                                       
CONECT   14   17   30                                                       
CONECT   15   18   34                                                       
CONECT   16   19   36                                                       
CONECT   17   14   47                                                       
CONECT   18   15   48                                                       
CONECT   19   16   51                                                       
CONECT   20   21   50                                                       
CONECT   21   20   77                                                       
CONECT   22   29   30                                                       
CONECT   23   35   69                                                       
CONECT   24   46   70                                                       
CONECT   25   52   53                                                       
CONECT   26   54   55                                                       
CONECT   27    1    8   78   32                                             
CONECT   28    2    9   79   45                                             
CONECT   29   10   22   47                                                  
CONECT   30   14   22   56                                                  
CONECT   31   11   80   33   34                                             
CONECT   32   12   27   81   48                                             
CONECT   33   13   31   82   48                                             
CONECT   34   15   31   83   47                                             
CONECT   35   23   84   39   71                                             
CONECT   36   16   50   57                                                  
CONECT   37   41   42   54                                                  
CONECT   38   85   39   44   58                                             
CONECT   39   35   38   86   72                                             
CONECT   40   87   43   46   59                                             
CONECT   41   37   49   52                                                  
CONECT   42   37   53   55                                                  
CONECT   43   40   51   60                                                  
CONECT   44   38   88   55   71                                             
CONECT   45   28   61   77                                                  
CONECT   46    3    4   24   40                                             
CONECT   47    5   17   29   34                                             
CONECT   48    6   18   32   33                                             
CONECT   49   41                                                            
CONECT   50   20   36                                                       
CONECT   51   19   43                                                       
CONECT   52   25   41                                                       
CONECT   53   25   42                                                       
CONECT   54   26   37                                                       
CONECT   55   26   42   44                                                  
CONECT   56   30                                                            
CONECT   57   36                                                            
CONECT   58   38                                                            
CONECT   59   40                                                            
CONECT   60   43                                                            
CONECT   61   45                                                            
CONECT   62   74                                                            
CONECT   63   74                                                            
CONECT   64   74                                                            
CONECT   65   75                                                            
CONECT   66   75                                                            
CONECT   67   76                                                            
CONECT   68   76                                                            
CONECT   69   23   75                                                       
CONECT   70   24   76                                                       
CONECT   71   35   44                                                       
CONECT   72   39   74                                                       
CONECT   73   75   76                                                       
CONECT   74   62   63   64   72                                             
CONECT   75   65   66   69   73                                             
CONECT   76   67   68   70   73                                             
CONECT   77   21   45                                                       
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   40                                                            
CONECT   88   44                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  188    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₇₂N₇O₁₈P₃S

Average Mass

1160.1200 Da

Monoisotopic Mass

1159.38893 Da

IUPAC Name

(Z,2R)-N-{2-[(Z)-(2-{[(6R)-6-[(1R,3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoyl]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-{[(6R)-6-[(1R,3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoyl]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(C)(CCC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@@]4(C)[C@@]3([H])CC[C@@]12C)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/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/t27-,28?,31+,32-,33+,34+,35-,38-,39-,40+,44-,47-,48+/m1/s1

InChI Key

QHTNQHCVKNUPEI-VSJXQGOFSA-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
Purine ribonucleoside diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Bile acid, alcohol, or derivatives
Diterpenoid
Oxosteroid
3-oxosteroid
3-oxo-delta-4-steroid
Steroid
Delta-4-steroid
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
Organic pyrophosphate
Imidazopyrimidine
Cyclohexenone
Imidolactam
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Heteroaromatic compound
Alpha,beta-unsaturated ketone
Tetrahydrofuran
2-imidazoline
Enone
Azole
Acryloyl-group
Carbothioic s-ester
Cyclic ketone
Thiocarboxylic acid ester
Secondary alcohol
Ketone
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	2.41	ChemAxon
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.86	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	399 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	300.72 m³·mol⁻¹	ChemAxon
Polarizability	115.32 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 3-oxocholest-4-en-26-oyl-CoA (NP0334329)

MOL for NP0334329 (3-oxocholest-4-en-26-oyl-CoA)

3D MOL for NP0334329 (3-oxocholest-4-en-26-oyl-CoA)

3D SDF for NP0334329 (3-oxocholest-4-en-26-oyl-CoA)

3D-SDF for NP0334329 (3-oxocholest-4-en-26-oyl-CoA)

PDB for NP0334329 (3-oxocholest-4-en-26-oyl-CoA)

3D PDB for NP0334329 (3-oxocholest-4-en-26-oyl-CoA)

SMILES for NP0334329 (3-oxocholest-4-en-26-oyl-CoA)

INCHI for NP0334329 (3-oxocholest-4-en-26-oyl-CoA)

Structure for NP0334329 (3-oxocholest-4-en-26-oyl-CoA)

3D Structure for NP0334329 (3-oxocholest-4-en-26-oyl-CoA)