NP-MRD: Showing NP-Card for (+)-Gracilamide B (NP0077974)

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Record Information

Version

1.0

Created at

2022-04-28 23:07:29 UTC

Updated at

2022-04-28 23:07:29 UTC

NP-MRD ID

NP0077974

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Gracilamide B

Description

(2R)-10-[(1S,2S)-2-butylcyclopropyl]-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyhexacosan-2-yl]decanimidic acid belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. (+)-Gracilamide B is found in Gracilaria asiatica . Based on a literature review very few articles have been published on (2R)-10-[(1S,2S)-2-butylcyclopropyl]-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyhexacosan-2-yl]decanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201072D          

 49 49  0  0  1  0            999 V2000
    9.3987    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5408    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8276    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5421    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2565    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9710    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6855    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3999    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2578    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9723    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4012    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1157    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8302    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5447    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2591    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9736    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6881    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4025    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1170    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8315    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5460    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 14 20  1  0  0  0  0
  5 21  1  6  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 25 48  1  6  0  0  0
 24 49  1  1  0  0  0
M  END

     RDKit          3D

134134  0  0  0  0  0  0  0  0999 V2000
   15.2600   -1.1958   -3.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4637   -0.6520   -2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487    0.3173   -1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5478    0.8706   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5629   -0.1424    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4402   -1.0516    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0930   -0.5331    1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4372    0.2754    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0275    0.7039    0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1786    1.5412    2.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0027    2.1688    2.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9175    1.3365    3.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0995    0.5121    2.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3752    1.3658    1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4759    2.3569    1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161    3.1818    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745    2.5837    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6661    1.7566    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051    0.3745    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031   -0.5346   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549   -0.5925   -1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -1.1952   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -1.2075   -1.5145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0076   -1.8956   -2.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975   -1.7051   -0.7149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5262   -0.9883    0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717   -1.5931   -1.4982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9588   -0.1117   -1.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109   -0.0121   -2.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132   -2.1721   -0.6568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8024   -2.9208   -1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551   -3.1187   -2.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7738   -3.4852   -0.1653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9168   -3.9204   -0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9386   -2.7510    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3878   -1.3470    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2084   -0.3935    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8570   -3.3459    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0442   -2.1419    2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8891   -2.5598    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1057   -3.0463    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6100   -1.3665    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4567   -0.9666    2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4324    0.9083    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5441    2.3909    1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4690    0.9114    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9401    0.4021   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6758    2.3791   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4711    2.9448   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3997    1.2981   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5220    0.8782   -2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0635    2.7096   -2.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3274    3.2238   -2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2263    4.5781   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3910    4.5990   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4654    3.5258   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 45 43  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  0
  6 62  1  0
  7 63  1  0
  7 64  1  0
  8 65  1  0
  8 66  1  0
  9 67  1  0
  9 68  1  0
 10 69  1  0
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 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 13 76  1  0
 14 77  1  0
 14 78  1  0
 15 79  1  0
 15 80  1  0
 16 81  1  0
 16 82  1  0
 17 83  1  0
 17 84  1  0
 18 85  1  0
 18 86  1  0
 19 87  1  0
 19 88  1  0
 20 89  1  0
 20 90  1  0
 21 91  1  0
 21 92  1  0
 22 93  1  0
 22 94  1  0
 23 95  1  6
 24 96  1  0
 25 97  1  1
 26 98  1  0
 27 99  1  6
 28100  1  0
 28101  1  0
 29102  1  0
 30103  1  0
 33104  1  1
 34105  1  0
 35106  1  0
 35107  1  0
 36108  1  0
 36109  1  0
 37110  1  0
 37111  1  0
 38112  1  0
 38113  1  0
 39114  1  0
 39115  1  0
 40116  1  0
 40117  1  0
 41118  1  0
 41119  1  0
 42120  1  0
 42121  1  0
 43122  1  6
 44123  1  0
 44124  1  0
 45125  1  6
 46126  1  0
 46127  1  0
 47128  1  0
 47129  1  0
 48130  1  0
 48131  1  0
 49132  1  0
 49133  1  0
 49134  1  0
M  END


  Mrv1652304292201072D          

 49 49  0  0  1  0            999 V2000
    9.3987    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5408    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8276    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5421    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2565    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9710    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6855    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3999    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2578    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9723    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4012    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1157    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8302    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5447    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2591    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9736    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6881    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4025    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1170    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8315    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5460    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 14 20  1  0  0  0  0
  5 21  1  6  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 25 48  1  6  0  0  0
 24 49  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0077974

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)[C@H](O)CCCCCCCC[C@H]1C[C@@H]1CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H85NO5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-33-40(46)42(48)39(36-45)44-43(49)41(47)34-30-27-24-23-25-28-32-38-35-37(38)31-6-4-2/h37-42,45-48H,3-36H2,1-2H3,(H,44,49)/t37-,38-,39-,40+,41+,42-/m0/s1

> <INCHI_KEY>
IMLLASGEPYOFKY-NCRKLPSZSA-N

> <FORMULA>
C43H85NO5

> <MOLECULAR_WEIGHT>
696.155

> <EXACT_MASS>
695.642774841

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
93.47784208010665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-10-[(1S,2S)-2-butylcyclopropyl]-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyhexacosan-2-yl]decanamide

> <ALOGPS_LOGP>
9.43

> <JCHEM_LOGP>
12.347692757666668

> <ALOGPS_LOGS>
-6.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.42438895494546

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.696305495085273

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7917255790393964

> <JCHEM_POLAR_SURFACE_AREA>
110.02000000000001

> <JCHEM_REFRACTIVITY>
207.1688

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-10-[(1S,2S)-2-butylcyclopropyl]-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyhexacosan-2-yl]decanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      17.544   1.540   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      16.210   0.770   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      14.877   1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      14.877   3.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.543   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.209   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.876   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.542   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.875   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.207   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.770   2.874   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.543  -0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      17.544   3.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      18.878   3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      18.878   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.212   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.545   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.879   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.213   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.546   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.880   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.214   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.547   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.881   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.215   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.548   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.882   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.216   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      37.549   0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      38.883   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      40.217   0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      41.550   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      42.884   0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      44.218   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      45.551   0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      46.885   1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      48.219   0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      49.552   1.540   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      20.212   3.080   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      18.878  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2   22   24                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   15   14                                                       
CONECT   21    5                                                            
CONECT   22    1   23                                                       
CONECT   23   22                                                            
CONECT   24    1   25   49                                                  
CONECT   25   24   26   48                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   25                                                            
CONECT   49   24                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   98    0
END

View in JSmol

Synonyms

Value	Source
(2R)-10-[(1S,2S)-2-Butylcyclopropyl]-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyhexacosan-2-yl]decanimidate	Generator

Chemical Formula

C₄₃H₈₅NO₅

Average Mass

696.1550 Da

Monoisotopic Mass

695.64277 Da

IUPAC Name

(2R)-10-[(1S,2S)-2-butylcyclopropyl]-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyhexacosan-2-yl]decanamide

Traditional Name

(2R)-10-[(1S,2S)-2-butylcyclopropyl]-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyhexacosan-2-yl]decanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)[C@H](O)CCCCCCCC[C@H]1C[C@@H]1CCCC

InChI Identifier

InChI=1S/C43H85NO5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-33-40(46)42(48)39(36-45)44-43(49)41(47)34-30-27-24-23-25-28-32-38-35-37(38)31-6-4-2/h37-42,45-48H,3-36H2,1-2H3,(H,44,49)/t37-,38-,39-,40+,41+,42-/m0/s1

InChI Key

IMLLASGEPYOFKY-NCRKLPSZSA-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
Gracilaria asiatica	--	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Phytoceramides

Alternative Parents

Substituents

N-acyl-4-hydroxysphinganine
Fatty amide
Monosaccharide
Fatty acyl
N-acyl-amine
1,2-diol
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Polyol
Organonitrogen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	9.43	ALOGPS
logP	12.35	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.02 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	207.17 m³·mol⁻¹	ChemAxon
Polarizability	93.48 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17250220

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16091646

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Gracilamide B (NP0077974)

MOL for NP0077974 ((+)-Gracilamide B)

3D MOL for NP0077974 ((+)-Gracilamide B)

3D SDF for NP0077974 ((+)-Gracilamide B)

3D-SDF for NP0077974 ((+)-Gracilamide B)

PDB for NP0077974 ((+)-Gracilamide B)

3D PDB for NP0077974 ((+)-Gracilamide B)

SMILES for NP0077974 ((+)-Gracilamide B)

INCHI for NP0077974 ((+)-Gracilamide B)

Structure for NP0077974 ((+)-Gracilamide B)

3D Structure for NP0077974 ((+)-Gracilamide B)