NP-MRD: Showing NP-Card for 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA (NP0087184)

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Record Information

Version

2.0

Created at

2022-05-11 16:42:27 UTC

Updated at

2022-05-11 16:42:27 UTC

NP-MRD ID

NP0087184

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA

Description

3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. Thus, 3-hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA is considered to be a fatty ester lipid molecule. 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA exists in all living organisms, ranging from bacteria to humans.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231219572D          

 60 62  0  0  1  0            999 V2000
   31.1303  -10.4390    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.8488  -10.9836    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.4275  -11.1304    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.8531  -10.1077    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.0957  -10.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6020  -11.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7591  -11.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3000  -10.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1857  -10.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9112  -11.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2409   -9.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4062   -9.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3896  -11.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8613  -12.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2424  -12.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3363  -12.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5119  -11.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9437  -10.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4652  -10.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9683  -11.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3599  -10.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2027   -9.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1979  -11.3635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0406  -11.0696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7998  -15.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2950  -13.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2950  -14.9517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0853  -14.7004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7998  -13.4628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0233  -11.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3048  -10.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5517  -10.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7764  -11.5104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   35.3945   -9.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4620  -10.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2702  -10.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7089  -10.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8661  -10.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0060  -11.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6192  -11.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9731  -10.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3602  -10.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6864  -11.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4669   -9.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1476  -10.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3097   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5512  -12.8398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3378  -11.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0674  -12.1714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5535  -11.5048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.8834  -10.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4447  -11.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2875  -10.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7262  -10.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8110  -11.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7998  -15.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5143  -13.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5143  -14.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7764  -14.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0853  -13.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  1 51  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  2  0  0  0  0
  6 36  1  0  0  0  0
  7 39  1  0  0  0  0
 50  8  1  6  0  0  0
 13 31  1  0  0  0  0
 33 14  1  6  0  0  0
 49 15  1  6  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 20 51  2  0  0  0  0
 21 52  2  0  0  0  0
 22 53  2  0  0  0  0
 23 38  1  0  0  0  0
 23 52  1  0  0  0  0
 24 37  1  0  0  0  0
 24 53  1  0  0  0  0
 25 56  1  0  0  0  0
 47 26  1  1  0  0  0
 26 57  1  0  0  0  0
 26 59  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  2  0  0  0  0
 28 56  1  0  0  0  0
 28 60  2  0  0  0  0
 29 57  2  0  0  0  0
 29 60  1  0  0  0  0
 30 33  1  0  0  0  0
 30 36  1  0  0  0  0
 30 42  1  0  0  0  0
 30 43  1  0  0  0  0
 31 32  1  0  0  0  0
 31 41  1  0  0  0  0
 32 44  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
 34 45  1  0  0  0  0
 34 46  1  0  0  0  0
 34 54  1  0  0  0  0
 35 37  1  0  0  0  0
 38 40  1  0  0  0  0
 48 39  1  1  0  0  0
 40 53  1  0  0  0  0
 41 54  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 50  1  0  0  0  0
 54 55  2  0  0  0  0
 56 58  2  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

112114  0  0  0  0  0  0  0  0999 V2000
   12.6699   -1.6300    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3901   -0.5427   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0876   -0.4378   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2984    0.7830   -0.4690 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9655    1.9549   -0.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9577    0.7103    0.9980 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1137   -0.4794    1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4534    1.9653    1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0166    2.3252    2.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2188    3.0198    0.9790 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    2.5625   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187    1.4409   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919    1.1172   -1.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895    0.1167   -1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638   -0.5466   -0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084   -0.1565   -2.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558   -1.1028   -2.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266   -0.4797   -1.5594 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -1.0935   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487   -2.2373   -1.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -0.4178   -0.1851 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2107    0.8201    0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745   -1.3121    0.9894 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7424   -1.5952    1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057   -2.5978    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -0.6544    1.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669   -0.3870    1.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307    0.3438    2.4022 P   0  0  2  0  0  5  0  0  0  0  0  0
   -3.8598    1.8314    2.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1695    0.2627    3.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3862   -0.2485    2.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001   -1.3454    1.1174 P   0  0  2  0  0  5  0  0  0  0  0  0
   -4.9035   -2.6549    1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229   -0.7489   -0.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2213   -1.7042    0.8404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0671   -0.6162    1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4820   -1.1304    0.7509 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3821   -0.1207    0.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1428   -0.0093   -0.2311 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.6073    1.3262   -0.4580 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6105    1.9674   -1.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1277    3.2150   -1.4313 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4481    3.3532   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9926    4.3759    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3501    5.6222    0.0380 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1900    4.1861    1.9197 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8728    3.0218    2.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3434    2.0385    1.7922 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1125    2.1431    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2768   -0.5043   -1.3628 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0337   -1.0007   -2.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4844   -1.5871   -0.6741 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1970   -2.7924   -0.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2383   -3.9520   -1.6121 P   0  0  1  0  0  5  0  0  0  0  0  0
   -7.7910   -3.5194   -1.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3619   -5.4731   -0.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7799   -4.1238   -3.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3852    0.5563   -0.2013 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6393    0.1150    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8253    0.8543   -1.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9448   -2.4250    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5716   -1.7524    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4859   -1.3284   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2428   -0.4658   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252    0.7212   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7657    2.6081    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0122    0.5208    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7274   -1.2834    1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7022   -0.8539    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2690   -0.2127    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8560    2.3963   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399    3.4803   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7691    0.5388    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    1.8113    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8188    1.6394   -2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2490   -0.2021   -0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4468   -3.3832    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098   -2.9463    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -2.3913   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    0.2626    2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901   -1.3754    2.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614    0.3460    4.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2315    0.1444   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8229    0.2543    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9870   -0.3217    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6295   -1.9608    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9851   -0.7420   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2863    1.6466   -2.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8613    6.3503    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0707    5.7929   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47100  1  0
M  END


  Mrv0541 02231219572D          

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M  END
> <DATABASE_ID>
NP0087184

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=C)CC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C31H52N7O18P3S/c1-16(2)17(3)11-19(39)18(4)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(5,6)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-16,18-20,23-25,29,39,41-42H,3,7-13H2,1-2,4-6H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t18?,19?,20-,23-,24-,25+,29-/m1/s1

> <INCHI_KEY>
LQMGDAUBYDSVAK-VEQIRKQXSA-N

> <FORMULA>
C31H52N7O18P3S

> <MOLECULAR_WEIGHT>
935.767

> <EXACT_MASS>
935.230238121

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
86.1415555972123

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxy-2,6-dimethyl-5-methylideneheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-4.9578327699663545

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178497

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
383.85999999999984

> <JCHEM_REFRACTIVITY>
210.20360000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxy-2,6-dimethyl-5-methylideneheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      58.110 -19.486   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      40.784 -20.503   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      38.131 -20.777   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      33.326 -18.868   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      39.379 -19.874   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      42.190 -21.131   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      36.884 -21.680   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      32.293 -20.010   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      41.413 -19.097   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      39.034 -22.024   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      32.183 -17.835   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      34.358 -17.725   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      62.327 -21.373   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      46.408 -23.018   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      30.319 -22.717   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      34.228 -23.494   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      40.156 -21.909   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      37.228 -19.529   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      34.468 -19.900   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      59.674 -21.647   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      47.338 -19.051   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      52.645 -18.503   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      48.903 -21.212   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      54.209 -20.663   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      29.493 -29.751   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      32.284 -25.431   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      32.284 -27.910   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      28.159 -27.441   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      29.493 -25.131   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      44.843 -20.857   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      62.169 -19.841   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      60.763 -19.212   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      46.249 -21.486   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      66.070 -18.663   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      56.862 -20.389   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      43.438 -20.229   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      55.457 -19.760   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      50.150 -20.309   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      35.478 -21.051   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      51.556 -20.938   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      63.416 -18.938   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      45.472 -19.451   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      44.215 -22.263   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      60.605 -17.680   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      67.476 -19.292   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      65.911 -17.132   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.762 -23.968   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      34.231 -21.954   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      31.859 -22.720   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      32.767 -21.476   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      59.516 -20.115   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      47.497 -20.583   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      52.803 -20.035   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      64.822 -19.567   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      64.981 -21.098   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      29.493 -28.211   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      30.827 -25.901   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      30.827 -27.441   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      33.183 -26.671   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      28.159 -25.901   0.000  0.00  0.00           C+0
CONECT    1   35   51                                                       
CONECT    2    5    6    9   17                                             
CONECT    3    5    7   10   18                                             
CONECT    4    8   11   12   19                                             
CONECT    5    2    3                                                       
CONECT    6    2   36                                                       
CONECT    7    3   39                                                       
CONECT    8    4   50                                                       
CONECT    9    2                                                            
CONECT   10    3                                                            
CONECT   11    4                                                            
CONECT   12    4                                                            
CONECT   13   31                                                            
CONECT   14   33                                                            
CONECT   15   49                                                            
CONECT   16   47   48                                                       
CONECT   17    2                                                            
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20   51                                                            
CONECT   21   52                                                            
CONECT   22   53                                                            
CONECT   23   38   52                                                       
CONECT   24   37   53                                                       
CONECT   25   56                                                            
CONECT   26   47   57   59                                                  
CONECT   27   58   59                                                       
CONECT   28   56   60                                                       
CONECT   29   57   60                                                       
CONECT   30   33   36   42   43                                             
CONECT   31   13   32   41                                                  
CONECT   32   31   44   51                                                  
CONECT   33   14   30   52                                                  
CONECT   34   45   46   54                                                  
CONECT   35    1   37                                                       
CONECT   36    6   30                                                       
CONECT   37   24   35                                                       
CONECT   38   23   40                                                       
CONECT   39    7   48                                                       
CONECT   40   38   53                                                       
CONECT   41   31   54                                                       
CONECT   42   30                                                            
CONECT   43   30                                                            
CONECT   44   32                                                            
CONECT   45   34                                                            
CONECT   46   34                                                            
CONECT   47   16   26   49                                                  
CONECT   48   16   39   50                                                  
CONECT   49   15   47   50                                                  
CONECT   50    8   48   49                                                  
CONECT   51    1   20   32                                                  
CONECT   52   21   23   33                                                  
CONECT   53   22   24   40                                                  
CONECT   54   34   41   55                                                  
CONECT   55   54                                                            
CONECT   56   25   28   58                                                  
CONECT   57   26   29   58                                                  
CONECT   58   27   56   57                                                  
CONECT   59   26   27                                                       
CONECT   60   28   29                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

View in JSmol

Synonyms

Value	Source
S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxy-2,6-dimethyl-5-methylideneheptanethioate	HMDB
S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxy-2,6-dimethyl-5-methylideneheptanethioic acid	HMDB

Chemical Formula

C₃₁H₅₂N₇O₁₈P₃S

Average Mass

935.7670 Da

Monoisotopic Mass

935.23024 Da

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxy-2,6-dimethyl-5-methylideneheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxy-2,6-dimethyl-5-methylideneheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C31H52N7O18P3S/c1-16(2)17(3)11-19(39)18(4)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(5,6)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-16,18-20,23-25,29,39,41-42H,3,7-13H2,1-2,4-6H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t18?,19?,20-,23-,24-,25+,29-/m1/s1

InChI Key

LQMGDAUBYDSVAK-VEQIRKQXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androgens and derivatives

Alternative Parents

Substituents

Androgen-skeleton
3-hydroxy-delta-5-steroid
3-hydroxysteroid
7-hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Oxosteroid
17-oxosteroid
Hydroxysteroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Ketone
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3-hydroxy steroid (CHEBI:81471 )
C19 steroids (androgens) and derivatives (LMST02020101 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.08	ALOGPS
logP	-5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	383.86 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	210.2 m³·mol⁻¹	ChemAxon
Polarizability	86.14 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

HMDB ID

HMDB0004601

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023380

KNApSAcK ID

Not Available

Chemspider ID

7822286

KEGG Compound ID

C11947

BioCyc ID

Not Available

BiGG ID

2266112

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9543313

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA (NP0087184)

MOL for NP0087184 (3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA)

3D MOL for NP0087184 (3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA)

3D SDF for NP0087184 (3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA)

3D-SDF for NP0087184 (3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA)

PDB for NP0087184 (3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA)

3D PDB for NP0087184 (3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA)

SMILES for NP0087184 (3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA)

INCHI for NP0087184 (3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA)

Structure for NP0087184 (3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA)

3D Structure for NP0087184 (3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA)