NP-MRD: Showing NP-Card for [10]-zingerine (NP0040521)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 22:39:38 UTC

Updated at

2021-06-30 00:14:29 UTC

NP-MRD ID

NP0040521

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[10]-zingerine

Provided By

JEOL Database JEOL Logo

Description

[10]-zingerine is found in Zingiber officinale Roscoe. [10]-zingerine was first documented in 2011 (Araya, J. J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100393D          

 71 73  0  0  0  0            999 V2000
   -2.3435   -6.0240    1.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018   -4.8457    1.2003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6032   -4.9087   -0.2998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1202   -4.9490   -0.6825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3395   -3.7227   -0.2059 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1076   -3.7545   -0.7036 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9525   -2.5931   -0.1715 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5284   -1.2328   -0.7305 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4340   -0.1105   -0.2074 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9910    1.2916   -0.6802 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8183    2.4023   -0.0153 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2567    2.7404    1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    2.1405    2.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    3.8448    1.4137 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0752    3.5112    2.3729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7705    2.3631    1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339    2.5749    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738    1.5053    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    0.2297    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804   -0.8044    0.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -0.0103    1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -1.3193    2.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294   -1.6006    3.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624    1.0638    2.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181    1.4199   -2.1335 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152    1.5508   -2.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    1.6694   -4.2084 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    1.6010   -4.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653    1.6606   -5.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    1.8096   -6.5867 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8784    1.5682   -4.9525 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202    1.4234   -3.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    1.3586   -2.5760 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231    1.4491   -2.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879   -6.9739    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -5.9745    3.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -6.0213    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217   -3.9118    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903   -4.8235    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923   -5.7960   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712   -4.0417   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536   -5.0130   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558   -5.8619   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420   -2.8185   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -3.6863    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256   -3.7523   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -4.6936   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995   -2.7775   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -2.5780    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679   -1.2701   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0151   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -0.3077   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -0.1393    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    1.4206   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684    2.1113    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    3.3236   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227    4.0310    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300    4.7552    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673    4.3923    2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627    3.2810    3.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    3.5732    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220    1.6619   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882   -1.5935    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818   -1.0860    4.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832   -1.3484    2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573   -2.6770    3.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    0.9199    3.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    1.5490   -2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381    1.8674   -6.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498    1.8324   -7.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2855    1.3513   -3.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0  0  0  0
 16 24  2  0  0  0  0
 27 26  2  0  0  0  0
 24 21  1  0  0  0  0
 26 25  1  0  0  0  0
 21 19  2  0  0  0  0
 25 34  1  0  0  0  0
 19 18  1  0  0  0  0
 29 28  2  0  0  0  0
 18 17  2  0  0  0  0
 17 16  1  0  0  0  0
 29 30  1  0  0  0  0
 21 22  1  0  0  0  0
 34 28  1  0  0  0  0
 19 20  1  0  0  0  0
 25 10  1  0  0  0  0
 22 23  1  0  0  0  0
 33 32  1  0  0  0  0
 12 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10  9  1  0  0  0  0
 34 33  2  0  0  0  0
  9  8  1  0  0  0  0
 11 12  1  0  0  0  0
  8  7  1  0  0  0  0
 32 31  2  0  0  0  0
  7  6  1  0  0  0  0
 12 14  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
 14 15  1  0  0  0  0
  4  3  1  0  0  0  0
 31 29  1  0  0  0  0
  3  2  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  1  0  0  0  0
 32 71  1  0  0  0  0
 26 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 24 67  1  0  0  0  0
 18 62  1  0  0  0  0
 17 61  1  0  0  0  0
 20 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  2 38  1  0  0  0  0
  2 39  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
M  END

     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
   -2.3435   -6.0240    1.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018   -4.8457    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032   -4.9087   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -4.9490   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395   -3.7227   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -3.7545   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -2.5931   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284   -1.2328   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -0.1105   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    1.2916   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    2.4023   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567    2.7404    1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    2.1405    2.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    3.8448    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752    3.5112    2.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705    2.3631    1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339    2.5749    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738    1.5053    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    0.2297    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804   -0.8044    0.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -0.0103    1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -1.3193    2.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294   -1.6006    3.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624    1.0638    2.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181    1.4199   -2.1335 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152    1.5508   -2.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    1.6694   -4.2084 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    1.6010   -4.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653    1.6606   -5.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    1.8096   -6.5867 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8784    1.5682   -4.9525 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202    1.4234   -3.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    1.3586   -2.5760 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231    1.4491   -2.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879   -6.9739    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -5.9745    3.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -6.0213    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217   -3.9118    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903   -4.8235    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923   -5.7960   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712   -4.0417   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536   -5.0130   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558   -5.8619   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420   -2.8185   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -3.6863    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256   -3.7523   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -4.6936   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995   -2.7775   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -2.5780    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679   -1.2701   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0151   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -0.3077   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -0.1393    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    1.4206   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684    2.1113    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    3.3236   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227    4.0310    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300    4.7552    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673    4.3923    2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627    3.2810    3.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    3.5732    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220    1.6619   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882   -1.5935    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818   -1.0860    4.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832   -1.3484    2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573   -2.6770    3.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    0.9199    3.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    1.5490   -2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381    1.8674   -6.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498    1.8324   -7.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2855    1.3513   -3.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
 16 24  2  0
 27 26  2  0
 24 21  1  0
 26 25  1  0
 21 19  2  0
 25 34  1  0
 19 18  1  0
 29 28  2  0
 18 17  2  0
 17 16  1  0
 29 30  1  0
 21 22  1  0
 34 28  1  0
 19 20  1  0
 25 10  1  0
 22 23  1  0
 33 32  1  0
 12 13  2  0
 10 11  1  0
 10  9  1  0
 34 33  2  0
  9  8  1  0
 11 12  1  0
  8  7  1  0
 32 31  2  0
  7  6  1  0
 12 14  1  0
  6  5  1  0
  5  4  1  0
 14 15  1  0
  4  3  1  0
 31 29  1  0
  3  2  1  0
 15 16  1  0
  2  1  1  0
 32 71  1  0
 26 68  1  0
 30 69  1  0
 30 70  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 24 67  1  0
 18 62  1  0
 17 61  1  0
 20 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
  9 52  1  0
  9 53  1  0
  8 50  1  0
  8 51  1  0
  7 48  1  0
  7 49  1  0
  6 46  1  0
  6 47  1  0
  5 44  1  0
  5 45  1  0
  4 42  1  0
  4 43  1  0
  3 40  1  0
  3 41  1  0
  2 38  1  0
  2 39  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
M  END


  Mrv1652306212100393D          

 71 73  0  0  0  0            999 V2000
   -2.3435   -6.0240    1.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018   -4.8457    1.2003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6032   -4.9087   -0.2998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1202   -4.9490   -0.6825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3395   -3.7227   -0.2059 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1076   -3.7545   -0.7036 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9525   -2.5931   -0.1715 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5284   -1.2328   -0.7305 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4340   -0.1105   -0.2074 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9910    1.2916   -0.6802 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8183    2.4023   -0.0153 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2567    2.7404    1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    2.1405    2.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    3.8448    1.4137 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0752    3.5112    2.3729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7705    2.3631    1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339    2.5749    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738    1.5053    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    0.2297    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804   -0.8044    0.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -0.0103    1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -1.3193    2.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294   -1.6006    3.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624    1.0638    2.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181    1.4199   -2.1335 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152    1.5508   -2.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    1.6694   -4.2084 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    1.6010   -4.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653    1.6606   -5.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    1.8096   -6.5867 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8784    1.5682   -4.9525 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202    1.4234   -3.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    1.3586   -2.5760 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231    1.4491   -2.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879   -6.9739    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -5.9745    3.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -6.0213    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217   -3.9118    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903   -4.8235    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923   -5.7960   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712   -4.0417   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536   -5.0130   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558   -5.8619   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420   -2.8185   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -3.6863    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256   -3.7523   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -4.6936   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995   -2.7775   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -2.5780    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679   -1.2701   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0151   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -0.3077   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -0.1393    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    1.4206   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684    2.1113    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    3.3236   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227    4.0310    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300    4.7552    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673    4.3923    2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627    3.2810    3.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    3.5732    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220    1.6619   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882   -1.5935    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818   -1.0860    4.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832   -1.3484    2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573   -2.6770    3.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    0.9199    3.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    1.5490   -2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381    1.8674   -6.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498    1.8324   -7.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2855    1.3513   -3.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0  0  0  0
 16 24  2  0  0  0  0
 27 26  2  0  0  0  0
 24 21  1  0  0  0  0
 26 25  1  0  0  0  0
 21 19  2  0  0  0  0
 25 34  1  0  0  0  0
 19 18  1  0  0  0  0
 29 28  2  0  0  0  0
 18 17  2  0  0  0  0
 17 16  1  0  0  0  0
 29 30  1  0  0  0  0
 21 22  1  0  0  0  0
 34 28  1  0  0  0  0
 19 20  1  0  0  0  0
 25 10  1  0  0  0  0
 22 23  1  0  0  0  0
 33 32  1  0  0  0  0
 12 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10  9  1  0  0  0  0
 34 33  2  0  0  0  0
  9  8  1  0  0  0  0
 11 12  1  0  0  0  0
  8  7  1  0  0  0  0
 32 31  2  0  0  0  0
  7  6  1  0  0  0  0
 12 14  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
 14 15  1  0  0  0  0
  4  3  1  0  0  0  0
 31 29  1  0  0  0  0
  3  2  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  1  0  0  0  0
 32 71  1  0  0  0  0
 26 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 24 67  1  0  0  0  0
 18 62  1  0  0  0  0
 17 61  1  0  0  0  0
 20 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  2 38  1  0  0  0  0
  2 39  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040521

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(N1C([H])=NC2=C(N=C([H])N=C12)N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H37N5O3/c1-3-4-5-6-7-8-9-10-20(31-18-30-24-25(27)28-17-29-26(24)31)16-21(32)13-11-19-12-14-22(33)23(15-19)34-2/h12,14-15,17-18,20,33H,3-11,13,16H2,1-2H3,(H2,27,28,29)/t20-/m0/s1

> <INCHI_KEY>
IZFUTFMCBWXBDJ-FQEVSTJZSA-N

> <FORMULA>
C26H37N5O3

> <MOLECULAR_WEIGHT>
467.614

> <EXACT_MASS>
467.289640071

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.62046804159067

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-5-(6-amino-9H-purin-9-yl)-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
5.6060348750000015

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.32499180624212

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.945876951828007

> <JCHEM_PKA_STRONGEST_BASIC>
4.1236537972389655

> <JCHEM_POLAR_SURFACE_AREA>
116.14999999999999

> <JCHEM_REFRACTIVITY>
134.74790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-(6-aminopurin-9-yl)-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
   -2.3435   -6.0240    1.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018   -4.8457    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032   -4.9087   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -4.9490   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395   -3.7227   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -3.7545   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -2.5931   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284   -1.2328   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -0.1105   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    1.2916   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    2.4023   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567    2.7404    1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    2.1405    2.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    3.8448    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752    3.5112    2.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705    2.3631    1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339    2.5749    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738    1.5053    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    0.2297    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804   -0.8044    0.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -0.0103    1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -1.3193    2.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294   -1.6006    3.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624    1.0638    2.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181    1.4199   -2.1335 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152    1.5508   -2.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    1.6694   -4.2084 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    1.6010   -4.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653    1.6606   -5.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    1.8096   -6.5867 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8784    1.5682   -4.9525 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202    1.4234   -3.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    1.3586   -2.5760 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231    1.4491   -2.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879   -6.9739    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -5.9745    3.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -6.0213    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217   -3.9118    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903   -4.8235    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923   -5.7960   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712   -4.0417   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536   -5.0130   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558   -5.8619   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420   -2.8185   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -3.6863    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256   -3.7523   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -4.6936   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995   -2.7775   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -2.5780    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679   -1.2701   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0151   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -0.3077   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -0.1393    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    1.4206   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684    2.1113    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    3.3236   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227    4.0310    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300    4.7552    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673    4.3923    2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627    3.2810    3.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    3.5732    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220    1.6619   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882   -1.5935    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818   -1.0860    4.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832   -1.3484    2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573   -2.6770    3.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    0.9199    3.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    1.5490   -2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381    1.8674   -6.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498    1.8324   -7.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2855    1.3513   -3.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
 16 24  2  0
 27 26  2  0
 24 21  1  0
 26 25  1  0
 21 19  2  0
 25 34  1  0
 19 18  1  0
 29 28  2  0
 18 17  2  0
 17 16  1  0
 29 30  1  0
 21 22  1  0
 34 28  1  0
 19 20  1  0
 25 10  1  0
 22 23  1  0
 33 32  1  0
 12 13  2  0
 10 11  1  0
 10  9  1  0
 34 33  2  0
  9  8  1  0
 11 12  1  0
  8  7  1  0
 32 31  2  0
  7  6  1  0
 12 14  1  0
  6  5  1  0
  5  4  1  0
 14 15  1  0
  4  3  1  0
 31 29  1  0
  3  2  1  0
 15 16  1  0
  2  1  1  0
 32 71  1  0
 26 68  1  0
 30 69  1  0
 30 70  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 24 67  1  0
 18 62  1  0
 17 61  1  0
 20 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
  9 52  1  0
  9 53  1  0
  8 50  1  0
  8 51  1  0
  7 48  1  0
  7 49  1  0
  6 46  1  0
  6 47  1  0
  5 44  1  0
  5 45  1  0
  4 42  1  0
  4 43  1  0
  3 40  1  0
  3 41  1  0
  2 38  1  0
  2 39  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.344  -6.024   1.982  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.902  -4.846   1.200  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.603  -4.909  -0.300  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.120  -4.949  -0.683  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.340  -3.723  -0.206  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.108  -3.755  -0.704  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.952  -2.593  -0.172  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.528  -1.233  -0.731  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.434  -0.111  -0.207  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.991   1.292  -0.680  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.818   2.402  -0.015  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.257   2.740   1.349  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.632   2.140   2.356  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.216   3.845   1.414  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.075   3.511   2.373  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.771   2.363   1.870  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.734   2.575   0.873  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.474   1.505   0.373  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.249   0.230   0.874  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.980  -0.804   0.356  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.301  -0.010   1.874  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.187  -1.319   2.262  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.229  -1.601   3.278  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.562   1.064   2.369  0.00  0.00           C+0
HETATM   25  N   UNK     0       2.018   1.420  -2.134  0.00  0.00           N+0
HETATM   26  C   UNK     0       0.915   1.551  -2.939  0.00  0.00           C+0
HETATM   27  N   UNK     0       1.244   1.669  -4.208  0.00  0.00           N+0
HETATM   28  C   UNK     0       2.623   1.601  -4.223  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.565   1.661  -5.264  0.00  0.00           C+0
HETATM   30  N   UNK     0       3.216   1.810  -6.587  0.00  0.00           N+0
HETATM   31  N   UNK     0       4.878   1.568  -4.952  0.00  0.00           N+0
HETATM   32  C   UNK     0       5.220   1.423  -3.654  0.00  0.00           C+0
HETATM   33  N   UNK     0       4.412   1.359  -2.576  0.00  0.00           N+0
HETATM   34  C   UNK     0       3.123   1.449  -2.940  0.00  0.00           C+0
HETATM   35  H   UNK     0      -2.688  -6.974   1.561  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.676  -5.974   3.024  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.250  -6.021   1.984  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.522  -3.912   1.627  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.990  -4.824   1.333  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.092  -5.796  -0.721  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.071  -4.042  -0.783  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.054  -5.013  -1.776  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.656  -5.862  -0.292  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.842  -2.818  -0.565  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.337  -3.686   0.888  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.126  -3.752  -1.800  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.574  -4.694  -0.381  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.999  -2.777  -0.443  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.908  -2.578   0.924  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.568  -1.270  -1.825  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.493  -1.015  -0.450  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.468  -0.308  -0.516  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.423  -0.139   0.889  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.939   1.421  -0.398  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.868   2.111   0.106  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.822   3.324  -0.611  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.823   4.031   0.408  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.730   4.755   1.740  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.567   4.392   2.495  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.463   3.281   3.373  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.914   3.573   0.480  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.222   1.662  -0.399  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.688  -1.593   0.852  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.482  -1.086   4.211  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.783  -1.348   2.946  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.257  -2.677   3.472  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.194   0.920   3.136  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.097   1.549  -2.551  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.238   1.867  -6.832  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.950   1.832  -7.276  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.285   1.351  -3.453  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3    1   38   39                                             
CONECT    3    4    2   40   41                                             
CONECT    4    5    3   42   43                                             
CONECT    5    6    4   44   45                                             
CONECT    6    7    5   46   47                                             
CONECT    7    8    6   48   49                                             
CONECT    8    9    7   50   51                                             
CONECT    9   10    8   52   53                                             
CONECT   10   25   11    9   54                                             
CONECT   11   10   12   55   56                                             
CONECT   12   13   11   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   57   58                                             
CONECT   15   14   16   59   60                                             
CONECT   16   24   17   15                                                  
CONECT   17   18   16   61                                                  
CONECT   18   19   17   62                                                  
CONECT   19   21   18   20                                                  
CONECT   20   19   63                                                       
CONECT   21   24   19   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   64   65   66                                             
CONECT   24   16   21   67                                                  
CONECT   25   26   34   10                                                  
CONECT   26   27   25   68                                                  
CONECT   27   28   26                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   69   70                                                  
CONECT   31   32   29                                                       
CONECT   32   33   31   71                                                  
CONECT   33   32   34                                                       
CONECT   34   25   28   33                                                  
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   20                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   26                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   32                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  146    0
END

RDKit          3D

71 73  0  0  0  0  0  0  0  0999 V2000
   -2.3435   -6.0240    1.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018   -4.8457    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032   -4.9087   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -4.9490   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395   -3.7227   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -3.7545   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -2.5931   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284   -1.2328   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -0.1105   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    1.2916   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    2.4023   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567    2.7404    1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    2.1405    2.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    3.8448    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752    3.5112    2.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705    2.3631    1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339    2.5749    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738    1.5053    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    0.2297    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804   -0.8044    0.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -0.0103    1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -1.3193    2.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294   -1.6006    3.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624    1.0638    2.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181    1.4199   -2.1335 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152    1.5508   -2.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    1.6694   -4.2084 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    1.6010   -4.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653    1.6606   -5.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    1.8096   -6.5867 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8784    1.5682   -4.9525 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202    1.4234   -3.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    1.3586   -2.5760 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231    1.4491   -2.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879   -6.9739    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -5.9745    3.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -6.0213    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217   -3.9118    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903   -4.8235    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923   -5.7960   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712   -4.0417   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536   -5.0130   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558   -5.8619   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420   -2.8185   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -3.6863    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256   -3.7523   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -4.6936   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995   -2.7775   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -2.5780    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679   -1.2701   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0151   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -0.3077   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -0.1393    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    1.4206   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684    2.1113    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    3.3236   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227    4.0310    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300    4.7552    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673    4.3923    2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627    3.2810    3.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    3.5732    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220    1.6619   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882   -1.5935    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818   -1.0860    4.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832   -1.3484    2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573   -2.6770    3.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    0.9199    3.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    1.5490   -2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381    1.8674   -6.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498    1.8324   -7.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2855    1.3513   -3.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
 16 24  2  0
 27 26  2  0
 24 21  1  0
 26 25  1  0
 21 19  2  0
 25 34  1  0
 19 18  1  0
 29 28  2  0
 18 17  2  0
 17 16  1  0
 29 30  1  0
 21 22  1  0
 34 28  1  0
 19 20  1  0
 25 10  1  0
 22 23  1  0
 33 32  1  0
 12 13  2  0
 10 11  1  0
 10  9  1  0
 34 33  2  0
  9  8  1  0
 11 12  1  0
  8  7  1  0
 32 31  2  0
  7  6  1  0
 12 14  1  0
  6  5  1  0
  5  4  1  0
 14 15  1  0
  4  3  1  0
 31 29  1  0
  3  2  1  0
 15 16  1  0
  2  1  1  0
 32 71  1  0
 26 68  1  0
 30 69  1  0
 30 70  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 24 67  1  0
 18 62  1  0
 17 61  1  0
 20 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
  9 52  1  0
  9 53  1  0
  8 50  1  0
  8 51  1  0
  7 48  1  0
  7 49  1  0
  6 46  1  0
  6 47  1  0
  5 44  1  0
  5 45  1  0
  4 42  1  0
  4 43  1  0
  3 40  1  0
  3 41  1  0
  2 38  1  0
  2 39  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₇N₅O₃

Average Mass

467.6140 Da

Monoisotopic Mass

467.28964 Da

IUPAC Name

(5S)-5-(6-amino-9H-purin-9-yl)-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one

Traditional Name

(5S)-5-(6-aminopurin-9-yl)-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(N1C([H])=NC2=C(N=C([H])N=C12)N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H37N5O3/c1-3-4-5-6-7-8-9-10-20(31-18-30-24-25(27)28-17-29-26(24)31)16-21(32)13-11-19-12-14-22(33)23(15-19)34-2/h12,14-15,17-18,20,33H,3-11,13,16H2,1-2H3,(H2,27,28,29)/t20-/m0/s1

InChI Key

IZFUTFMCBWXBDJ-FQEVSTJZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Zingiber officinale	JEOL database	Araya, J. J., et al, Phytochem. 72, 935 (2011)

Chemical Taxonomy

Classification

Not classified

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	4.93	ALOGPS
logP	5.61	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	9.95	ChemAxon
pKa (Strongest Basic)	4.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	116.15 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	134.75 m³·mol⁻¹	ChemAxon
Polarizability	51.62 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

Araya, J. J., et al. (2011). Araya, J. J., et al, Phytochem. 72, 935 (2011). Phytochem..

Showing NP-Card for [10]-zingerine (NP0040521)

MOL for NP0040521 ([10]-zingerine)

3D MOL for NP0040521 ([10]-zingerine)

3D SDF for NP0040521 ([10]-zingerine)

3D-SDF for NP0040521 ([10]-zingerine)

PDB for NP0040521 ([10]-zingerine)

3D PDB for NP0040521 ([10]-zingerine)

SMILES for NP0040521 ([10]-zingerine)

INCHI for NP0040521 ([10]-zingerine)

Structure for NP0040521 ([10]-zingerine)

3D Structure for NP0040521 ([10]-zingerine)