NP-MRD: Showing NP-Card for 3-Hydroxytetracosanoyl-CoA (NP0044369)

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Record Information

Version

2.0

Created at

2022-02-14 20:49:26 UTC

Updated at

2022-03-10 22:17:15 UTC

NP-MRD ID

NP0044369

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Hydroxytetracosanoyl-CoA

Description

3-Hydroxytetracosanoyl-CoA, also known as (3R)-3-hydroxylignoceroyl-CoA, belongs to the class of organic compounds known as very-long-chain (3r)-3-hydroxyacyl coas. These are organic compounds containing a (R)-3-hydroxyl acylated coenzyme A derivative, to which the acyl chain carries at least 22 carbon atoms. 3-Hydroxytetracosanoyl-CoA is a strong basic compound (based on its pKa). 3-Hydroxytetracosanoyl-CoA is expected to be in Cannabis as all living plants are known to produce and metabolize it.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042000402D          

 74 76  0  0  0  0            999 V2000
    8.5512    0.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8839    1.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2963    0.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2164    0.9825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4713    0.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7813   -0.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055   -3.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5482   -3.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910   -3.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -3.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379   -3.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -2.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194   -0.9960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -0.9960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339    0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    1.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194    0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5319    1.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049    0.2416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3096    0.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5482    0.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983    0.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8483    0.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733    1.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733   -0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233    1.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233   -0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733    0.6541    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233    0.6541    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.4317    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9863   -0.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613   -1.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8113   -1.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9863   -1.2946    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.9863   -2.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3359    1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9491    0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6714    1.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6635    1.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9491   -0.1396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4920    1.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3780    0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6636   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3780   -0.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0924    1.0980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   -3.0585    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773   -4.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773   -3.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917   -3.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063   -3.4710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4063   -4.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1207   -3.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8352   -3.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5497   -3.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2642   -3.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9787   -3.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6931   -3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4076   -3.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1221   -3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1222   -4.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4079   -4.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933   -4.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9789   -4.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2643   -4.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5510   -3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5510   -4.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8364   -3.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8364   -4.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9800   -3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9800   -4.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2655   -3.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2655   -4.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
 13 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 16 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 32 25  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  1  0  0  0
 54 52  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 69 67  1  0  0  0  0
 70 68  1  0  0  0  0
 61 69  1  0  0  0  0
 62 70  1  0  0  0  0
 72 71  1  0  0  0  0
 73 71  1  0  0  0  0
 74 72  1  0  0  0  0
 67 73  1  0  0  0  0
 68 74  1  0  0  0  0
M  END

     RDKit          3D

156158  0  0  0  0  0  0  0  0999 V2000
    0.5834   10.5029   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421    9.9309    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    9.7897   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    9.2371    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981    9.0914   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3045    8.5011    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4018    8.3050   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6653    7.6942   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2414    6.4134    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3512    5.5799    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7025    4.3825    1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8598    3.5826    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1712    2.4551    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2628    1.7152    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934    0.6663    1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -0.0761    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910    0.9174   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618    0.1041   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    1.0090   -1.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    1.8383   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178    1.0359   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    1.9014    0.6746 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7186    2.6311   -0.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609    2.8877    1.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    3.6713    2.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748    4.1232    1.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559    4.0597    4.0091 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456    3.2513    5.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044    1.8799    5.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    0.9202    4.6887 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959   -0.4711    4.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -0.9390    5.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646   -1.3319    3.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512   -2.7656    3.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135   -3.5710    2.6067 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -3.6267    1.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908   -2.9643    2.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -4.4595    0.7639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6885   -3.9626    0.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265   -5.8941    1.1407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1697   -5.8991    1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -6.5758   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060   -6.6243    1.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -6.7552    1.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346   -7.6284    2.0731 P   0  0  1  0  0  5  0  0  0  0  0  0
    4.0301   -6.7932    3.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7579   -8.9938    2.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -8.1027    1.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -8.8584   -0.2827 P   0  0  2  0  0  5  0  0  0  0  0  0
    2.9921   -9.5544    0.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642  -10.0453   -0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -7.6677   -1.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -7.4796   -2.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0697   -6.4127   -3.2562 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4028   -6.1196   -6.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -6.5782   -6.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286   -6.4474   -7.5771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809   -7.1392   -5.2489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -7.2352   -4.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1958   -6.2087   -5.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -4.8199   -3.3130 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1847   -3.4422   -3.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5115   -4.0843   -2.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492   -3.3614   -1.4086 P   0  0  1  0  0  5  0  0  0  0  0  0
    6.1995   -1.8574   -1.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -3.5971   -0.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4744   -4.0051   -0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230   10.3884   -1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588   10.0188   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   11.6045   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707    8.9565    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   10.6449    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411   10.7786   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847    9.1637   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042000402D          

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 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  1  0  0  0
 54 52  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 69 67  1  0  0  0  0
 70 68  1  0  0  0  0
 61 69  1  0  0  0  0
 62 70  1  0  0  0  0
 72 71  1  0  0  0  0
 73 71  1  0  0  0  0
 74 72  1  0  0  0  0
 67 73  1  0  0  0  0
 68 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044369

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=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=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t33-,34-,38-,39-,40+,44-/m1/s1

> <INCHI_KEY>
QIBKBVRVOFIKLN-YSOWJFSKSA-N

> <FORMULA>
C45H82N7O18P3S

> <MOLECULAR_WEIGHT>
1134.155

> <EXACT_MASS>
1133.464989081

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
120.02635472564168

> <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-{[(3R)-3-hydroxytetracosanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
2.9240476318520456

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
383.8599999999999

> <JCHEM_REFRACTIVITY>
274.9714

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-01 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-{[(3R)-3-hydroxytetracosanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      15.962   1.834   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.717   2.739   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      15.486   0.369   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.471   1.834   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.946   0.369   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      16.392  -0.877   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.370  -5.709   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.757  -6.479   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.037  -6.479   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.703  -5.709   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.631  -6.479   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.090  -3.399   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.703  -4.169   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.090  -1.859   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -0.578  -1.859   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.756  -1.089   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.423   0.451   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.320   2.555   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.090   1.221   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.860   2.555   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.756   0.451   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.578   1.221   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.757   1.221   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.837   1.221   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.917   1.221   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.297   2.761   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.297  -0.319   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.377   2.761   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.377  -0.319   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0       6.297   1.221   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0       9.377   1.221   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      12.006   2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.041  -0.877   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      11.501  -2.417   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      14.581  -2.417   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      13.041  -2.417   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      13.041  -3.957   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      17.427   2.310   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      18.572   1.279   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.053   3.717   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.905   2.049   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      18.572  -0.261   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      19.585   3.556   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      21.239   1.280   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.905  -1.030   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      21.239  -0.260   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      22.572   2.050   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0       6.091  -5.709   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0       7.424  -8.019   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.424  -6.479   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.758  -5.709   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.092  -6.479   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      10.092  -8.019   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      11.425  -5.709   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.759  -6.479   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.093  -5.709   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      15.427  -6.479   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      16.760  -5.709   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      18.094  -6.479   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      19.428  -5.709   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      20.761  -6.479   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      20.761  -8.019   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      19.428  -8.789   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      18.094  -8.019   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      16.761  -8.789   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      15.427  -8.020   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      23.429  -6.479   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      23.429  -8.019   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      22.095  -5.709   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      22.095  -8.789   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      26.096  -6.479   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      26.096  -8.019   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      24.762  -5.709   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      24.762  -8.789   0.000  0.00  0.00           C+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9   10    7                                                       
CONECT   10   13    9   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   21   17   18   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   50                                                       
CONECT   49   50                                                            
CONECT   50   48   49   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   69                                                       
CONECT   62   63   70                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65                                                            
CONECT   67   69   73                                                       
CONECT   68   70   74                                                       
CONECT   69   67   61                                                       
CONECT   70   68   62                                                       
CONECT   71   72   73                                                       
CONECT   72   71   74                                                       
CONECT   73   71   67                                                       
CONECT   74   72   68                                                       
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END

View in JSmol

Synonyms

Value	Source
(3R)-3-Hydroxylignoceroyl-CoA	ChEBI
(R)-3-Hydroxylignoceroyl-CoA	ChEBI
(R)-3-Hydroxylignoceroyl-coenzyme A	ChEBI
(R)-3-Hydroxytetracosanoyl-CoA	ChEBI
(R)-3-Hydroxytetracosanoyl-coenzyme A	ChEBI

Chemical Formula

C₄₅H₈₂N₇O₁₈P₃S

Average Mass

1134.1550 Da

Monoisotopic Mass

1133.46499 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-{[(3R)-3-hydroxytetracosanoyl]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-{[(3R)-3-hydroxytetracosanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=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=C1N=CN=C2N

InChI Identifier

InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t33-,34-,38-,39-,40+,44-/m1/s1

InChI Key

QIBKBVRVOFIKLN-YSOWJFSKSA-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
Cannabis sativa	CannabisDB	Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very-long-chain (3r)-3-hydroxyacyl coas. These are organic compounds containing a (R)-3-hydroxyl acylated coenzyme A derivative, to which the acyl chain carries at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Very-long-chain (3R)-3-hydroxyacyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

3-hydroxy fatty acyl-CoA (CHEBI:76463 )
very long-chain fatty acyl-CoA (CHEBI:76463 )
(R)-3-hydroxyacyl-CoA (CHEBI:76463 )

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	3.72	ALOGPS
logP	2.92	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	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	42	ChemAxon
Refractivity	274.97 m³·mol⁻¹	ChemAxon
Polarizability	120.03 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

HMDB0060240

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30785939

KEGG Compound ID

Not Available

BioCyc ID

CPD-14277

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72193810

PDB ID

Not Available

ChEBI ID

76463

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3-Hydroxytetracosanoyl-CoA (NP0044369)

MOL for NP0044369 (3-Hydroxytetracosanoyl-CoA)

3D MOL for NP0044369 (3-Hydroxytetracosanoyl-CoA)

3D SDF for NP0044369 (3-Hydroxytetracosanoyl-CoA)

3D-SDF for NP0044369 (3-Hydroxytetracosanoyl-CoA)

PDB for NP0044369 (3-Hydroxytetracosanoyl-CoA)

3D PDB for NP0044369 (3-Hydroxytetracosanoyl-CoA)

SMILES for NP0044369 (3-Hydroxytetracosanoyl-CoA)

INCHI for NP0044369 (3-Hydroxytetracosanoyl-CoA)

Structure for NP0044369 (3-Hydroxytetracosanoyl-CoA)

3D Structure for NP0044369 (3-Hydroxytetracosanoyl-CoA)