NP-MRD: Showing NP-Card for (24E)-3α,7α,12α-trihydroxy-5β-cholest-24-enoyl-CoA (NP0339975)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-12 00:37:36 UTC

Updated at

2024-09-12 00:37:36 UTC

NP-MRD ID

NP0339975

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(24E)-3α,7α,12α-trihydroxy-5β-cholest-24-enoyl-CoA

Description

(24E)-3Œ±,7Œ±,12Œ±-trihydroxy-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±,12Œ±-trihydroxy-5Œ≤-cholest-24-enoyl-CoA.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252301312D          

 94100  0  0  1  0            999 V2000
   -0.3987    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    5.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2418    7.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9391    8.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    3.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    4.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369    6.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432    7.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960    6.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897    5.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0676   10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0968    8.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6990    9.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0392   11.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    2.7283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3512    5.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8100    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9249    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0297    1.3279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3737    1.8134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1221    0.4067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.8848   10.4057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2812    2.7345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6196    6.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.1827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.2404   11.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0860    9.8234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.2739    9.6782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0841    7.6004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.0414   11.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6687   10.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668    7.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1989   10.6406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5339    4.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5904    8.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.6682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7494    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.6130   11.6618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133    5.9850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7605    7.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2707   10.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8980    9.8773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8513   11.9921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9264   11.0297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -0.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087    7.4005    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -13.6808    9.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3950    6.8362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9559    8.4774    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2230    4.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0598    8.7159    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -11.6942    7.7900    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -12.8400    7.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6311    9.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8568   10.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0717    8.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7690    9.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5612    9.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9140    8.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4565   11.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9140    8.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9267   10.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3770    8.2529    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7440    9.9800    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4204    9.4416    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    5.5593    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    4.7007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879    3.3797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    0.1163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    1.9586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    1.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -0.3692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6143   11.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    3.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8654   10.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4490    9.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732    8.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1825   11.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  0  0  0  0
  2 26  1  0  0  0  0
  3 46  1  0  0  0  0
  4 46  1  0  0  0  0
 47  5  1  1  0  0  0
 48  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 25  8  1  0  0  0  0
  9 80  1  0  0  0  0
  9 26  2  0  0  0  0
 10 11  1  0  0  0  0
 29 10  1  0  0  0  0
 30 11  1  0  0  0  0
 12 14  1  0  0  0  0
 28 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 47 14  1  0  0  0  0
 15 51  1  0  0  0  0
 16 17  1  0  0  0  0
 16 50  1  0  0  0  0
 17 79  1  0  0  0  0
 27 18  1  0  0  0  0
 28 18  1  0  0  0  0
 27 19  1  0  0  0  0
 32 19  1  0  0  0  0
 31 20  1  0  0  0  0
 34 20  1  0  0  0  0
 33 21  1  6  0  0  0
 21 71  1  0  0  0  0
 22 46  1  0  0  0  0
 22 72  1  0  0  0  0
 23 52  2  0  0  0  0
 23 53  1  0  0  0  0
 24 54  2  0  0  0  0
 24 55  1  0  0  0  0
 25 81  1  1  0  0  0
 29 25  1  6  0  0  0
 26 45  1  0  0  0  0
 27 82  1  6  0  0  0
 47 27  1  0  0  0  0
 28 83  1  6  0  0  0
 28 56  1  0  0  0  0
 29 84  1  1  0  0  0
 48 29  1  0  0  0  0
 30 85  1  1  0  0  0
 36 30  1  0  0  0  0
 30 48  1  0  0  0  0
 31 86  1  1  0  0  0
 36 31  1  0  0  0  0
 31 47  1  0  0  0  0
 32 87  1  6  0  0  0
 36 32  1  0  0  0  0
 32 57  1  0  0  0  0
 33 88  1  1  0  0  0
 39 33  1  0  0  0  0
 33 73  1  0  0  0  0
 34 89  1  6  0  0  0
 48 34  1  0  0  0  0
 34 58  1  0  0  0  0
 35 50  2  0  0  0  0
 35 59  1  0  0  0  0
 36 90  1  6  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 91  1  6  0  0  0
 38 39  1  0  0  0  0
 38 44  1  0  0  0  0
 38 60  1  1  0  0  0
 39 92  1  6  0  0  0
 39 74  1  1  0  0  0
 40 93  1  1  0  0  0
 40 43  1  0  0  0  0
 40 46  1  0  0  0  0
 40 61  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 62  1  0  0  0  0
 44 94  1  1  0  0  0
 44 55  1  6  0  0  0
 44 73  1  0  0  0  0
 45 63  2  0  0  0  0
 45 79  1  0  0  0  0
 64 76  1  0  0  0  0
 65 76  1  0  0  0  0
 66 76  2  0  0  0  0
 67 77  1  0  0  0  0
 68 77  2  0  0  0  0
 69 78  1  0  0  0  0
 70 78  2  0  0  0  0
 71 77  1  0  0  0  0
 72 78  1  0  0  0  0
 74 76  1  0  0  0  0
 75 77  1  0  0  0  0
 75 78  1  0  0  0  0
M  CHG  4  59  -1  62  -1  64  -1  65  -1
M  END


  Mrv2104 05252301312D          

 94100  0  0  1  0            999 V2000
   -0.3987    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    5.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2418    7.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9391    8.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    3.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    4.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369    6.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432    7.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960    6.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897    5.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0676   10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0968    8.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6990    9.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0392   11.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    2.7283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3512    5.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8100    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9249    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0297    1.3279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3737    1.8134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1221    0.4067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.8848   10.4057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2812    2.7345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6196    6.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.1827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.2404   11.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0860    9.8234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.2739    9.6782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0841    7.6004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.0414   11.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6687   10.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668    7.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1989   10.6406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5339    4.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5904    8.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.6682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7494    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.6130   11.6618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133    5.9850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7605    7.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2707   10.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8980    9.8773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8513   11.9921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9264   11.0297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -0.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087    7.4005    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -13.6808    9.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3950    6.8362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9559    8.4774    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2230    4.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0598    8.7159    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -11.6942    7.7900    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -12.8400    7.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6311    9.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8568   10.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0717    8.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7690    9.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5612    9.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9140    8.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4565   11.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9140    8.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9267   10.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3770    8.2529    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7440    9.9800    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4204    9.4416    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    5.5593    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    4.7007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879    3.3797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    0.1163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    1.9586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    1.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -0.3692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6143   11.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    3.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8654   10.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4490    9.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732    8.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1825   11.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  0  0  0  0
  2 26  1  0  0  0  0
  3 46  1  0  0  0  0
  4 46  1  0  0  0  0
 47  5  1  1  0  0  0
 48  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 25  8  1  0  0  0  0
  9 80  1  0  0  0  0
  9 26  2  0  0  0  0
 10 11  1  0  0  0  0
 29 10  1  0  0  0  0
 30 11  1  0  0  0  0
 12 14  1  0  0  0  0
 28 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 47 14  1  0  0  0  0
 15 51  1  0  0  0  0
 16 17  1  0  0  0  0
 16 50  1  0  0  0  0
 17 79  1  0  0  0  0
 27 18  1  0  0  0  0
 28 18  1  0  0  0  0
 27 19  1  0  0  0  0
 32 19  1  0  0  0  0
 31 20  1  0  0  0  0
 34 20  1  0  0  0  0
 33 21  1  6  0  0  0
 21 71  1  0  0  0  0
 22 46  1  0  0  0  0
 22 72  1  0  0  0  0
 23 52  2  0  0  0  0
 23 53  1  0  0  0  0
 24 54  2  0  0  0  0
 24 55  1  0  0  0  0
 25 81  1  1  0  0  0
 29 25  1  6  0  0  0
 26 45  1  0  0  0  0
 27 82  1  6  0  0  0
 47 27  1  0  0  0  0
 28 83  1  6  0  0  0
 28 56  1  0  0  0  0
 29 84  1  1  0  0  0
 48 29  1  0  0  0  0
 30 85  1  1  0  0  0
 36 30  1  0  0  0  0
 30 48  1  0  0  0  0
 31 86  1  1  0  0  0
 36 31  1  0  0  0  0
 31 47  1  0  0  0  0
 32 87  1  6  0  0  0
 36 32  1  0  0  0  0
 32 57  1  0  0  0  0
 33 88  1  1  0  0  0
 39 33  1  0  0  0  0
 33 73  1  0  0  0  0
 34 89  1  6  0  0  0
 48 34  1  0  0  0  0
 34 58  1  0  0  0  0
 35 50  2  0  0  0  0
 35 59  1  0  0  0  0
 36 90  1  6  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 91  1  6  0  0  0
 38 39  1  0  0  0  0
 38 44  1  0  0  0  0
 38 60  1  1  0  0  0
 39 92  1  6  0  0  0
 39 74  1  1  0  0  0
 40 93  1  1  0  0  0
 40 43  1  0  0  0  0
 40 46  1  0  0  0  0
 40 61  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 62  1  0  0  0  0
 44 94  1  1  0  0  0
 44 55  1  6  0  0  0
 44 73  1  0  0  0  0
 45 63  2  0  0  0  0
 45 79  1  0  0  0  0
 64 76  1  0  0  0  0
 65 76  1  0  0  0  0
 66 76  2  0  0  0  0
 67 77  1  0  0  0  0
 68 77  2  0  0  0  0
 69 78  1  0  0  0  0
 70 78  2  0  0  0  0
 71 77  1  0  0  0  0
 72 78  1  0  0  0  0
 74 76  1  0  0  0  0
 75 77  1  0  0  0  0
 75 78  1  0  0  0  0
M  CHG  4  59  -1  62  -1  64  -1  65  -1
M  END
> <DATABASE_ID>
NP0339975

> <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])C[C@]([H])(O)[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/C48H78N7O20P3S/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/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/b26-9-/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47-,48+/m1/s1

> <INCHI_KEY>
QVDPWQVOSKJUES-UPMKBWNQSA-J

> <FORMULA>
C48H74N7O20P3S

> <MOLECULAR_WEIGHT>
1194.13

> <EXACT_MASS>
1193.394414298

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
118.51322221733619

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z,2R)-N-{2-[(Z)-(2-{[(2Z,6R)-6-[(1R,3aS,3bR,4R,5aS,7R,9aR,9bS,11S,11aS)-4,7,11-trihydroxy-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>
-0.2083186106689464

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.912916111557545

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8196849523318587

> <JCHEM_PKA_STRONGEST_BASIC>
4.857804372207126

> <JCHEM_POLAR_SURFACE_AREA>
442.6200000000001

> <JCHEM_REFRACTIVITY>
304.9065999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(Z,2R)-N-{2-[(Z)-(2-{[(2Z,6R)-6-[(1R,3aS,3bR,4R,5aS,7R,9aR,9bS,11S,11aS)-4,7,11-trihydroxy-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      -0.744   4.882   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.103  10.799   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.518  14.458   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.086  16.348   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.290   4.562   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.594   5.313   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.887   6.730   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.362   6.519   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.467   8.156   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.298   2.398   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.573   1.534   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.322   4.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.415  12.177   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.806   4.291   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.361  13.393   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.419  11.383   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.474  10.167   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.853   1.394   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.344   0.488   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.774   4.833   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -20.659  19.635   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.247  16.619   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -29.305  18.069   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -26.207  22.114   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.781   5.093   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.522   9.372   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.337   1.666   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.845   2.572   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.726   3.877   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.789   2.479   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.297   3.385   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.828   0.759   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -22.185  19.424   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.258   5.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.890  12.388   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.305   2.208   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -28.449  21.027   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -24.427  18.337   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -22.911  18.066   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.357  14.187   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -29.944  20.658   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -27.382  19.917   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.831  14.398   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -24.638  19.862   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.997   9.162   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.302  15.403   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.813   3.114   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.266   3.927   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0     -31.011  21.769   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      -3.945  11.172   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      -8.886  13.182   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0     -30.372  19.179   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0     -27.810  18.438   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0     -27.722  22.385   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0     -25.996  20.589   0.000  0.00  0.00           N+0
HETATM   56  O   UNK     0      12.361   2.301   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       4.835  -0.418   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       3.735   6.553   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -4.310  13.814   0.000  0.00  0.00           O-1
HETATM   60  O   UNK     0     -25.538  17.270   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -11.937  12.761   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -9.251  15.825   0.000  0.00  0.00           O-1
HETATM   63  O   UNK     0       0.416   7.735   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -24.378  16.270   0.000  0.00  0.00           O-1
HETATM   65  O   UNK     0     -21.829  14.541   0.000  0.00  0.00           O-1
HETATM   66  O   UNK     0     -23.968  14.131   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -17.978  17.104   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -18.399  20.155   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -16.934  16.679   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -14.502  18.569   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -19.714  18.419   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -14.773  16.408   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -23.252  20.534   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -22.239  16.680   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -16.663  18.840   0.000  0.00  0.00           O+0
HETATM   76  P   UNK     0     -23.104  15.405   0.000  0.00  0.00           P+0
HETATM   77  P   UNK     0     -18.189  18.629   0.000  0.00  0.00           P+0
HETATM   78  P   UNK     0     -15.718  17.624   0.000  0.00  0.00           P+0
HETATM   79  S   UNK     0       0.051  10.377   0.000  0.00  0.00           S+0
HETATM   80  H   UNK     0       4.878   8.775   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.164   6.309   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.860   0.217   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      11.838   3.749   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.214   3.587   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.782   3.656   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.821   1.937   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.351  -0.689   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0     -21.680  20.879   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.251   6.282   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.312   1.030   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0     -25.882  18.842   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0     -21.372  18.035   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0     -10.777  15.614   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0     -24.607  21.402   0.000  0.00  0.00           H+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3   46                                                            
CONECT    4   46                                                            
CONECT    5   47                                                            
CONECT    6   48                                                            
CONECT    7    8    9                                                       
CONECT    8    7   25                                                       
CONECT    9    7   80   26                                                  
CONECT   10   11   29                                                       
CONECT   11   10   30                                                       
CONECT   12   14   28                                                       
CONECT   13   15   35                                                       
CONECT   14   12   47                                                       
CONECT   15   13   51                                                       
CONECT   16   17   50                                                       
CONECT   17   16   79                                                       
CONECT   18   27   28                                                       
CONECT   19   27   32                                                       
CONECT   20   31   34                                                       
CONECT   21   33   71                                                       
CONECT   22   46   72                                                       
CONECT   23   52   53                                                       
CONECT   24   54   55                                                       
CONECT   25    1    8   81   29                                             
CONECT   26    2    9   45                                                  
CONECT   27   18   19   82   47                                             
CONECT   28   12   18   83   56                                             
CONECT   29   10   25   84   48                                             
CONECT   30   11   85   36   48                                             
CONECT   31   20   86   36   47                                             
CONECT   32   19   87   36   57                                             
CONECT   33   21   88   39   73                                             
CONECT   34   20   89   48   58                                             
CONECT   35   13   50   59                                                  
CONECT   36   30   31   32   90                                             
CONECT   37   41   42   54                                                  
CONECT   38   91   39   44   60                                             
CONECT   39   33   38   92   74                                             
CONECT   40   93   43   46   61                                             
CONECT   41   37   49   52                                                  
CONECT   42   37   53   55                                                  
CONECT   43   40   51   62                                                  
CONECT   44   38   94   55   73                                             
CONECT   45   26   63   79                                                  
CONECT   46    3    4   22   40                                             
CONECT   47    5   14   27   31                                             
CONECT   48    6   29   30   34                                             
CONECT   49   41                                                            
CONECT   50   16   35                                                       
CONECT   51   15   43                                                       
CONECT   52   23   41                                                       
CONECT   53   23   42                                                       
CONECT   54   24   37                                                       
CONECT   55   24   42   44                                                  
CONECT   56   28                                                            
CONECT   57   32                                                            
CONECT   58   34                                                            
CONECT   59   35                                                            
CONECT   60   38                                                            
CONECT   61   40                                                            
CONECT   62   43                                                            
CONECT   63   45                                                            
CONECT   64   76                                                            
CONECT   65   76                                                            
CONECT   66   76                                                            
CONECT   67   77                                                            
CONECT   68   77                                                            
CONECT   69   78                                                            
CONECT   70   78                                                            
CONECT   71   21   77                                                       
CONECT   72   22   78                                                       
CONECT   73   33   44                                                       
CONECT   74   39   76                                                       
CONECT   75   77   78                                                       
CONECT   76   64   65   66   74                                             
CONECT   77   67   68   71   75                                             
CONECT   78   69   70   72   75                                             
CONECT   79   17   45                                                       
CONECT   80    9                                                            
CONECT   81   25                                                            
CONECT   82   27                                                            
CONECT   83   28                                                            
CONECT   84   29                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   36                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   40                                                            
CONECT   94   44                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  200    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₇₄N₇O₂₀P₃S

Average Mass

1194.1300 Da

Monoisotopic Mass

1193.39441 Da

IUPAC Name

(Z,2R)-N-{2-[(Z)-(2-{[(2Z,6R)-6-[(1R,3aS,3bR,4R,5aS,7R,9aR,9bS,11S,11aS)-4,7,11-trihydroxy-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-{[(2Z,6R)-6-[(1R,3aS,3bR,4R,5aS,7R,9aR,9bS,11S,11aS)-4,7,11-trihydroxy-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])C[C@]([H])(O)[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/C48H78N7O20P3S/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/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/b26-9-/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47-,48+/m1/s1

InChI Key

QVDPWQVOSKJUES-UPMKBWNQSA-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
Trihydroxy 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
12-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	-0.21	ChemAxon
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.86	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	442.62 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	304.91 m³·mol⁻¹	ChemAxon
Polarizability	118.51 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

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,12α-trihydroxy-5β-cholest-24-enoyl-CoA (NP0339975)

MOL for NP0339975 ((24E)-3α,7α,12α-trihydroxy-5β-cholest-24-enoyl-CoA)

3D MOL for NP0339975 ((24E)-3α,7α,12α-trihydroxy-5β-cholest-24-enoyl-CoA)

3D SDF for NP0339975 ((24E)-3α,7α,12α-trihydroxy-5β-cholest-24-enoyl-CoA)

3D-SDF for NP0339975 ((24E)-3α,7α,12α-trihydroxy-5β-cholest-24-enoyl-CoA)

PDB for NP0339975 ((24E)-3α,7α,12α-trihydroxy-5β-cholest-24-enoyl-CoA)

3D PDB for NP0339975 ((24E)-3α,7α,12α-trihydroxy-5β-cholest-24-enoyl-CoA)

SMILES for NP0339975 ((24E)-3α,7α,12α-trihydroxy-5β-cholest-24-enoyl-CoA)

INCHI for NP0339975 ((24E)-3α,7α,12α-trihydroxy-5β-cholest-24-enoyl-CoA)

Structure for NP0339975 ((24E)-3α,7α,12α-trihydroxy-5β-cholest-24-enoyl-CoA)

3D Structure for NP0339975 ((24E)-3α,7α,12α-trihydroxy-5β-cholest-24-enoyl-CoA)