NP-MRD: Showing NP-Card for (24R,25R)-3Œ±,7Œ±,12Œ±,24-tetrahydroxy-5Œ≤-cholestanoyl CoA (NP0334286)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-09 22:59:47 UTC

Updated at

2024-09-09 22:59:47 UTC

NP-MRD ID

NP0334286

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(24R,25R)-3Œ±,7Œ±,12Œ±,24-tetrahydroxy-5Œ≤-cholestanoyl CoA

Description

(24R,25r)-3Œ±,7Œ±,12Œ±,24-tetrahydroxy-5Œ≤-cholestanoyl coa, also known as (24r)-hydroxy,(25r)-trihydroxycholestanoyl-coa, is a member of the class of compounds known as (r)-3-hydroxyacyl coas (r)-3-hydroxyacyl coas are organic compounds containing a (R)-3-hydroxyl acylated coenzyme A derivative (24r,25r)-3Œ±,7Œ±,12Œ±,24-tetrahydroxy-5Œ≤-cholestanoyl coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). (24R,25r)-3Œ±,7Œ±,12Œ±,24-tetrahydroxy-5Œ≤-cholestanoyl coa can be found in a number of food items such as mentha (mint), half-highbush blueberry, lentils, and carob, which makes (24r,25r)-3Œ±,7Œ±,12Œ±,24-tetrahydroxy-5Œ≤-cholestanoyl coa a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252301322D          

 96102  0  0  1  0            999 V2000
   14.0008    3.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1429    3.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    2.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818    3.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3378    4.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8558    3.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2863    2.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8015    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6085    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719    2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9518    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1416    2.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1448    4.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271    2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2850    2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    2.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2489    2.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1869    2.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5309    3.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320    3.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    3.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4059    0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6852    3.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0008    2.9718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1429    2.9718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4419    2.7963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5038    3.7525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7153    2.5593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0210    2.2817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0829    3.2379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8574    2.5593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3800    1.8402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1465    2.9718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7239    3.6795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8561    2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8279    2.4533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5784    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397    1.9798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2327    2.1513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2837    2.5593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2458    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8247    2.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982    2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522    2.6942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4284    2.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8899    3.4094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4689    2.8948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9995    2.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5706    2.5593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    2.5593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1596    1.1975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7385    1.3469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4922    3.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2727    2.7805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3108    3.9240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8574    1.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1250    1.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1718    4.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8561    3.7968    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3753    1.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837    1.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982    3.7968    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4284    1.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981    0.9638    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9842    0.6208    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9627   -0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5906    2.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156    4.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    2.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383    4.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176    2.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    2.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002    3.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    1.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    3.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912    0.7923    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    3.3843    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258    3.3843    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.7140    2.9718    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2863    3.3843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8574    3.3843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9939    2.1832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7587    4.5371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0234    2.1099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2759    3.0664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6349    2.6248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719    2.1468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9320    1.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    3.7956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9788    4.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5730    1.6686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8636    1.9366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    2.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837    3.3843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7479    3.4644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  0  0  0  0
 25  2  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 10  1  0  0  0  0
 24  7  1  0  0  0  0
  8  9  1  0  0  0  0
 28  8  1  0  0  0  0
 29  9  1  0  0  0  0
 31 10  1  0  0  0  0
 11 13  1  0  0  0  0
 27 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 47 13  1  0  0  0  0
 14 51  1  0  0  0  0
 15 16  1  0  0  0  0
 15 50  1  0  0  0  0
 16 80  1  0  0  0  0
 26 17  1  0  0  0  0
 27 17  1  0  0  0  0
 26 18  1  0  0  0  0
 32 18  1  0  0  0  0
 30 19  1  0  0  0  0
 34 19  1  0  0  0  0
 33 20  1  6  0  0  0
 20 72  1  0  0  0  0
 21 46  1  0  0  0  0
 21 73  1  0  0  0  0
 22 52  2  0  0  0  0
 22 53  1  0  0  0  0
 23 54  2  0  0  0  0
 23 55  1  0  0  0  0
 24 81  1  6  0  0  0
 28 24  1  6  0  0  0
 25 82  1  1  0  0  0
 25 31  1  0  0  0  0
 25 45  1  0  0  0  0
 26 83  1  6  0  0  0
 47 26  1  0  0  0  0
 27 84  1  6  0  0  0
 27 56  1  0  0  0  0
 28 85  1  1  0  0  0
 48 28  1  0  0  0  0
 29 86  1  1  0  0  0
 36 29  1  0  0  0  0
 29 48  1  0  0  0  0
 30 87  1  1  0  0  0
 36 30  1  0  0  0  0
 30 47  1  0  0  0  0
 31 88  1  6  0  0  0
 31 57  1  0  0  0  0
 32 89  1  6  0  0  0
 36 32  1  0  0  0  0
 32 58  1  0  0  0  0
 33 90  1  1  0  0  0
 39 33  1  0  0  0  0
 33 74  1  0  0  0  0
 34 91  1  6  0  0  0
 48 34  1  0  0  0  0
 34 59  1  0  0  0  0
 35 50  2  0  0  0  0
 35 60  1  0  0  0  0
 36 92  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 93  1  6  0  0  0
 38 39  1  0  0  0  0
 38 44  1  0  0  0  0
 38 61  1  1  0  0  0
 39 94  1  6  0  0  0
 39 75  1  1  0  0  0
 40 95  1  1  0  0  0
 40 43  1  0  0  0  0
 40 46  1  0  0  0  0
 40 62  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 63  1  0  0  0  0
 44 96  1  1  0  0  0
 44 55  1  6  0  0  0
 44 74  1  0  0  0  0
 45 64  2  0  0  0  0
 45 80  1  0  0  0  0
 65 77  1  0  0  0  0
 66 77  1  0  0  0  0
 67 77  2  0  0  0  0
 68 78  1  0  0  0  0
 69 78  2  0  0  0  0
 70 79  1  0  0  0  0
 71 79  2  0  0  0  0
 72 78  1  0  0  0  0
 73 79  1  0  0  0  0
 75 77  1  0  0  0  0
 76 78  1  0  0  0  0
 76 79  1  0  0  0  0
M  CHG  4  60  -1  63  -1  65  -1  66  -1
M  END


  Mrv2104 05252301322D          

 96102  0  0  1  0            999 V2000
   14.0008    3.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1429    3.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    2.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818    3.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3378    4.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8558    3.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2863    2.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8015    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6085    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719    2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9518    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1416    2.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1448    4.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271    2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2850    2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    2.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2489    2.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1869    2.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5309    3.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320    3.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    3.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4059    0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6852    3.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0008    2.9718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1429    2.9718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4419    2.7963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5038    3.7525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7153    2.5593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0210    2.2817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0829    3.2379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8574    2.5593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3800    1.8402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1465    2.9718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7239    3.6795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8561    2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8279    2.4533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5784    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397    1.9798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2327    2.1513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2837    2.5593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2458    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8247    2.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982    2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522    2.6942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4284    2.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8899    3.4094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4689    2.8948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9995    2.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5706    2.5593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    2.5593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1596    1.1975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7385    1.3469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4922    3.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2727    2.7805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3108    3.9240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8574    1.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1250    1.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1718    4.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8561    3.7968    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3753    1.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837    1.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982    3.7968    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4284    1.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981    0.9638    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9842    0.6208    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9627   -0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5906    2.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156    4.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    2.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383    4.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176    2.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    2.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002    3.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    1.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    3.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912    0.7923    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    3.3843    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258    3.3843    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.7140    2.9718    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2863    3.3843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8574    3.3843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9939    2.1832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7587    4.5371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0234    2.1099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2759    3.0664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6349    2.6248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719    2.1468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9320    1.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    3.7956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9788    4.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5730    1.6686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8636    1.9366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    2.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837    3.3843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7479    3.4644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  0  0  0  0
 25  2  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 10  1  0  0  0  0
 24  7  1  0  0  0  0
  8  9  1  0  0  0  0
 28  8  1  0  0  0  0
 29  9  1  0  0  0  0
 31 10  1  0  0  0  0
 11 13  1  0  0  0  0
 27 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 47 13  1  0  0  0  0
 14 51  1  0  0  0  0
 15 16  1  0  0  0  0
 15 50  1  0  0  0  0
 16 80  1  0  0  0  0
 26 17  1  0  0  0  0
 27 17  1  0  0  0  0
 26 18  1  0  0  0  0
 32 18  1  0  0  0  0
 30 19  1  0  0  0  0
 34 19  1  0  0  0  0
 33 20  1  6  0  0  0
 20 72  1  0  0  0  0
 21 46  1  0  0  0  0
 21 73  1  0  0  0  0
 22 52  2  0  0  0  0
 22 53  1  0  0  0  0
 23 54  2  0  0  0  0
 23 55  1  0  0  0  0
 24 81  1  6  0  0  0
 28 24  1  6  0  0  0
 25 82  1  1  0  0  0
 25 31  1  0  0  0  0
 25 45  1  0  0  0  0
 26 83  1  6  0  0  0
 47 26  1  0  0  0  0
 27 84  1  6  0  0  0
 27 56  1  0  0  0  0
 28 85  1  1  0  0  0
 48 28  1  0  0  0  0
 29 86  1  1  0  0  0
 36 29  1  0  0  0  0
 29 48  1  0  0  0  0
 30 87  1  1  0  0  0
 36 30  1  0  0  0  0
 30 47  1  0  0  0  0
 31 88  1  6  0  0  0
 31 57  1  0  0  0  0
 32 89  1  6  0  0  0
 36 32  1  0  0  0  0
 32 58  1  0  0  0  0
 33 90  1  1  0  0  0
 39 33  1  0  0  0  0
 33 74  1  0  0  0  0
 34 91  1  6  0  0  0
 48 34  1  0  0  0  0
 34 59  1  0  0  0  0
 35 50  2  0  0  0  0
 35 60  1  0  0  0  0
 36 92  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 93  1  6  0  0  0
 38 39  1  0  0  0  0
 38 44  1  0  0  0  0
 38 61  1  1  0  0  0
 39 94  1  6  0  0  0
 39 75  1  1  0  0  0
 40 95  1  1  0  0  0
 40 43  1  0  0  0  0
 40 46  1  0  0  0  0
 40 62  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 63  1  0  0  0  0
 44 96  1  1  0  0  0
 44 55  1  6  0  0  0
 44 74  1  0  0  0  0
 45 64  2  0  0  0  0
 45 80  1  0  0  0  0
 65 77  1  0  0  0  0
 66 77  1  0  0  0  0
 67 77  2  0  0  0  0
 68 78  1  0  0  0  0
 69 78  2  0  0  0  0
 70 79  1  0  0  0  0
 71 79  2  0  0  0  0
 72 78  1  0  0  0  0
 73 79  1  0  0  0  0
 75 77  1  0  0  0  0
 76 78  1  0  0  0  0
 76 79  1  0  0  0  0
M  CHG  4  60  -1  63  -1  65  -1  66  -1
M  END
> <DATABASE_ID>
NP0334286

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](C)(CC[C@@]([H])(O)[C@@]([H])(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)[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

> <INCHI_IDENTIFIER>
InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47-,48+/m1/s1

> <INCHI_KEY>
PXHZOQNODUPJKC-GRRLHCKPSA-J

> <FORMULA>
C48H76N7O21P3S

> <MOLECULAR_WEIGHT>
1212.15

> <EXACT_MASS>
1211.404978983

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
120.78731028031737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z,2R)-N-{2-[(Z)-(2-{[(2R,3R,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]-3-hydroxy-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>
-1.522859813557364

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.9128982707053486

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8196823426202668

> <JCHEM_PKA_STRONGEST_BASIC>
4.851868275395007

> <JCHEM_POLAR_SURFACE_AREA>
462.8500000000001

> <JCHEM_REFRACTIVITY>
305.5461999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(Z,2R)-N-{2-[(Z)-(2-{[(2R,3R,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]-3-hydroxy-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      26.135   7.087   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.800   7.087   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.026   4.214   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.566   6.881   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.364   7.509   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.731   6.434   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.801   4.777   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.629   3.246   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.136   2.926   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.467   5.547   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.377   8.149   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.464   4.777   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.870   7.829   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.131   5.547   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.465   5.547   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.799   4.777   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.931   5.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.949   3.755   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.858   7.188   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.540   6.317   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.462   6.317   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.958   1.609   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.612   6.524   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.135   5.547   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.800   5.547   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      34.425   5.220   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.407   7.005   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.468   4.777   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.906   4.259   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      31.888   6.044   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.134   4.777   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.443   3.435   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.873   5.547   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.351   6.868   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.798   5.547   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.412   4.579   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.280   4.672   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.541   3.696   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.034   4.016   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.130   4.777   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.526   3.767   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.873   4.046   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.463   5.547   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.311   5.029   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.466   4.777   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.796   5.547   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      33.394   6.364   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.875   5.404   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0     -14.932   4.393   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      14.132   4.777   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0       8.797   4.777   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0     -13.365   2.235   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0     -10.712   2.514   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0     -12.119   6.204   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      -9.842   5.190   0.000  0.00  0.00           N+0
HETATM   56  O   UNK     0      37.913   7.325   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      22.134   3.237   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      31.967   1.970   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      28.321   8.013   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      12.798   7.087   0.000  0.00  0.00           O-1
HETATM   61  O   UNK     0      -8.167   2.289   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       6.130   3.237   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       7.463   7.087   0.000  0.00  0.00           O-1
HETATM   64  O   UNK     0      19.466   3.237   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -6.717   1.799   0.000  0.00  0.00           O-1
HETATM   66  O   UNK     0      -3.704   1.159   0.000  0.00  0.00           O-1
HETATM   67  O   UNK     0      -5.530  -0.027   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -1.102   4.984   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -2.642   7.651   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       0.025   4.984   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       1.565   7.651   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -3.206   5.547   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       2.129   5.547   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -7.280   6.174   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -4.890   2.985   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -0.539   7.087   0.000  0.00  0.00           O+0
HETATM   77  P   UNK     0      -5.210   1.479   0.000  0.00  0.00           P+0
HETATM   78  P   UNK     0      -1.872   6.317   0.000  0.00  0.00           P+0
HETATM   79  P   UNK     0       0.795   6.317   0.000  0.00  0.00           P+0
HETATM   80  S   UNK     0      18.133   5.547   0.000  0.00  0.00           S+0
HETATM   81  H   UNK     0      24.801   6.317   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      22.134   6.317   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      35.455   4.075   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      36.883   8.469   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      26.177   3.939   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      30.382   5.724   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      32.919   4.900   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      23.467   4.007   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0      33.473   2.291   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.954   7.085   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      29.827   8.333   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0      30.936   3.115   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      -9.079   3.615   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.597   4.568   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.130   6.317   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.863   6.467   0.000  0.00  0.00           H+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   46                                                            
CONECT    4   46                                                            
CONECT    5   47                                                            
CONECT    6   48                                                            
CONECT    7   10   24                                                       
CONECT    8    9   28                                                       
CONECT    9    8   29                                                       
CONECT   10    7   31                                                       
CONECT   11   13   27                                                       
CONECT   12   14   35                                                       
CONECT   13   11   47                                                       
CONECT   14   12   51                                                       
CONECT   15   16   50                                                       
CONECT   16   15   80                                                       
CONECT   17   26   27                                                       
CONECT   18   26   32                                                       
CONECT   19   30   34                                                       
CONECT   20   33   72                                                       
CONECT   21   46   73                                                       
CONECT   22   52   53                                                       
CONECT   23   54   55                                                       
CONECT   24    1    7   81   28                                             
CONECT   25    2   82   31   45                                             
CONECT   26   17   18   83   47                                             
CONECT   27   11   17   84   56                                             
CONECT   28    8   24   85   48                                             
CONECT   29    9   86   36   48                                             
CONECT   30   19   87   36   47                                             
CONECT   31   10   25   88   57                                             
CONECT   32   18   89   36   58                                             
CONECT   33   20   90   39   74                                             
CONECT   34   19   91   48   59                                             
CONECT   35   12   50   60                                                  
CONECT   36   29   30   32   92                                             
CONECT   37   41   42   54                                                  
CONECT   38   93   39   44   61                                             
CONECT   39   33   38   94   75                                             
CONECT   40   95   43   46   62                                             
CONECT   41   37   49   52                                                  
CONECT   42   37   53   55                                                  
CONECT   43   40   51   63                                                  
CONECT   44   38   96   55   74                                             
CONECT   45   25   64   80                                                  
CONECT   46    3    4   21   40                                             
CONECT   47    5   13   26   30                                             
CONECT   48    6   28   29   34                                             
CONECT   49   41                                                            
CONECT   50   15   35                                                       
CONECT   51   14   43                                                       
CONECT   52   22   41                                                       
CONECT   53   22   42                                                       
CONECT   54   23   37                                                       
CONECT   55   23   42   44                                                  
CONECT   56   27                                                            
CONECT   57   31                                                            
CONECT   58   32                                                            
CONECT   59   34                                                            
CONECT   60   35                                                            
CONECT   61   38                                                            
CONECT   62   40                                                            
CONECT   63   43                                                            
CONECT   64   45                                                            
CONECT   65   77                                                            
CONECT   66   77                                                            
CONECT   67   77                                                            
CONECT   68   78                                                            
CONECT   69   78                                                            
CONECT   70   79                                                            
CONECT   71   79                                                            
CONECT   72   20   78                                                       
CONECT   73   21   79                                                       
CONECT   74   33   44                                                       
CONECT   75   39   77                                                       
CONECT   76   78   79                                                       
CONECT   77   65   66   67   75                                             
CONECT   78   68   69   72   76                                             
CONECT   79   70   71   73   76                                             
CONECT   80   16   45                                                       
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   26                                                            
CONECT   84   27                                                            
CONECT   85   28                                                            
CONECT   86   29                                                            
CONECT   87   30                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   34                                                            
CONECT   92   36                                                            
CONECT   93   38                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   44                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  204    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₇₆N₇O₂₁P₃S

Average Mass

1212.1500 Da

Monoisotopic Mass

1211.40498 Da

IUPAC Name

(Z,2R)-N-{2-[(Z)-(2-{[(2R,3R,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]-3-hydroxy-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-{[(2R,3R,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]-3-hydroxy-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)(CC[C@@]([H])(O)[C@@]([H])(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)[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

InChI Identifier

InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47-,48+/m1/s1

InChI Key

PXHZOQNODUPJKC-GRRLHCKPSA-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
Tetrahydroxy bile acid, alcohol, or derivatives
Purine ribonucleoside diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
24-hydroxysteroid
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	-1.5	ChemAxon
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.85	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	462.85 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	305.55 m³·mol⁻¹	ChemAxon
Polarizability	120.79 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 (24R,25R)-3Œ±,7Œ±,12Œ±,24-tetrahydroxy-5Œ≤-cholestanoyl CoA (NP0334286)

MOL for NP0334286 ((24R,25R)-3Œ±,7Œ±,12Œ±,24-tetrahydroxy-5Œ≤-cholestanoyl CoA)

3D MOL for NP0334286 ((24R,25R)-3Œ±,7Œ±,12Œ±,24-tetrahydroxy-5Œ≤-cholestanoyl CoA)

3D SDF for NP0334286 ((24R,25R)-3Œ±,7Œ±,12Œ±,24-tetrahydroxy-5Œ≤-cholestanoyl CoA)

3D-SDF for NP0334286 ((24R,25R)-3Œ±,7Œ±,12Œ±,24-tetrahydroxy-5Œ≤-cholestanoyl CoA)

PDB for NP0334286 ((24R,25R)-3Œ±,7Œ±,12Œ±,24-tetrahydroxy-5Œ≤-cholestanoyl CoA)

3D PDB for NP0334286 ((24R,25R)-3Œ±,7Œ±,12Œ±,24-tetrahydroxy-5Œ≤-cholestanoyl CoA)

SMILES for NP0334286 ((24R,25R)-3Œ±,7Œ±,12Œ±,24-tetrahydroxy-5Œ≤-cholestanoyl CoA)

INCHI for NP0334286 ((24R,25R)-3Œ±,7Œ±,12Œ±,24-tetrahydroxy-5Œ≤-cholestanoyl CoA)

Structure for NP0334286 ((24R,25R)-3Œ±,7Œ±,12Œ±,24-tetrahydroxy-5Œ≤-cholestanoyl CoA)

3D Structure for NP0334286 ((24R,25R)-3Œ±,7Œ±,12Œ±,24-tetrahydroxy-5Œ≤-cholestanoyl CoA)