NP-MRD: Showing NP-Card for n-[(2s,3r,4e,8e)-3-hydroxy-9-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl]hexadecanimidic acid (NP0257310)

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Record Information

Version

1.0

Created at

2022-09-07 22:24:30 UTC

Updated at

2022-09-07 22:24:30 UTC

NP-MRD ID

NP0257310

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2s,3r,4e,8e)-3-hydroxy-9-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl]hexadecanimidic acid

Description

Thraustochytroside C belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. It was first documented in 2022 (PMID: 36100330). Based on a literature review a significant number of articles have been published on Thraustochytroside C (PMID: 36100310) (PMID: 36100292) (PMID: 36100266) (PMID: 36100248).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082200242D          

 49 49  0  0  1  0            999 V2000
  -10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  4  0  0  0
 16 18  2  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  1  0  0  0
 19 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  2  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  2  0  0  0  0
 40 41  1  0  0  0  0
 40 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
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

124124  0  0  0  0  0  0  0  0999 V2000
    5.9524   -1.4434    3.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328   -0.3685    2.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -0.5190    2.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -1.8314    1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171   -1.8052    1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961   -3.0413    0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769   -2.8369    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131   -3.8959    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550   -3.4775    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4707   -4.3082   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8343   -3.7450    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2669   -3.8905    1.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5870   -3.1833    1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3942   -1.6650    1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4585   -1.1669    2.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1656    0.2999    2.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2681    1.1298    2.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188    0.7029    2.3041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803    1.8049    2.1632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2041    1.6894    3.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373    2.4767    3.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670    3.7393    3.8369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7077    3.8432    5.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    5.1236    5.7016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2107    5.3213    6.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958    6.6095    6.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023    6.2132    4.7310 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0548    7.2897    5.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585    5.6729    3.7105 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8096    6.6553    2.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404    4.4711    2.9945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0533    3.6612    2.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670    1.5830    0.8329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7405    0.4275    0.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160    2.7423    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    2.6703   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    3.7768   -1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    3.4599   -1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3885    2.1756   -2.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    2.0919   -3.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.3290   -3.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.8030   -4.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023   -0.3347   -3.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643   -1.5804   -4.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440   -2.7809   -3.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762   -3.9832   -4.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979   -5.2386   -4.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -6.3593   -5.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068   -6.4895   -4.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400   -2.2826    2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8265   -1.0791    3.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836   -1.7499    3.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8495   -0.3673    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    0.6109    2.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333    0.3221    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4372   -0.4567    3.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238   -2.6233    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744   -1.8757    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -1.6650    2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273   -0.8869    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794   -3.0414   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -3.9618    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934   -1.8896    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651   -2.6535    1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467   -3.9307   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259   -4.8467    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -2.4426   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342   -3.5281    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406   -4.1832   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455   -5.3711   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625   -2.7205   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5621   -4.3727   -0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915   -3.6860    2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5200   -4.9896    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2744   -3.4867    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0389   -3.3759    2.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1706   -1.4079    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4145   -1.2373    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5367   -1.7495    2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9033   -1.2190    3.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2803    2.0223    2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835    2.7848    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006    1.6568    4.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326    0.6182    3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903    4.3993    3.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363    5.2749    6.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800    4.5578    7.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345    5.1029    5.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254    6.8729    7.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    6.5493    4.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3733    7.3132    3.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    4.7841    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595    4.1780    2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318    1.3113    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121   -0.2916    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615    3.7243    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    1.6790   -1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    3.7222   -2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753    4.7780   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    3.3760   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624    4.2951   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    1.2388   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    3.1030   -4.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    3.5681   -3.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799    4.1775   -3.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    0.9460   -5.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180    0.5495   -4.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484   -0.4920   -2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106   -0.1105   -3.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453   -1.8037   -4.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 47119  1  0
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 49122  1  0
 49123  1  0
 49124  1  0
M  END


  Mrv1652309082200242D          

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    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  4  0  0  0
 16 18  2  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  1  0  0  0
 19 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  2  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  2  0  0  0  0
 40 41  1  0  0  0  0
 40 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
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0257310

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CC\C=C(/C)CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H75NO8/c1-4-6-8-10-12-13-14-15-16-17-18-20-25-29-36(44)41-33(31-48-40-39(47)38(46)37(45)35(30-42)49-40)34(43)28-24-21-23-27-32(3)26-22-19-11-9-7-5-2/h24,27-28,33-35,37-40,42-43,45-47H,4-23,25-26,29-31H2,1-3H3,(H,41,44)/b28-24+,32-27+/t33-,34+,35+,37+,38-,39+,40-/m0/s1

> <INCHI_KEY>
NPAVSQAMXNSXEQ-RAJLKHQJSA-N

> <FORMULA>
C40H75NO8

> <MOLECULAR_WEIGHT>
698.039

> <EXACT_MASS>
697.549268379

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
85.98809329463484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl]hexadecanimidic acid

> <JCHEM_LOGP>
9.350994575000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.206132608583093

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.822351765248601

> <JCHEM_PKA_STRONGEST_BASIC>
2.7276448996290297

> <JCHEM_POLAR_SURFACE_AREA>
152.2

> <JCHEM_REFRACTIVITY>
199.50830000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl]hexadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0     -20.005  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.338  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
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                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   33                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   22   32                                                  
CONECT   32   31                                                            
CONECT   33   19   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₇₅NO₈

Average Mass

698.0390 Da

Monoisotopic Mass

697.54927 Da

IUPAC Name

N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl]hexadecanimidic acid

Traditional Name

N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl]hexadecanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CC\C=C(/C)CCCCCCCC

InChI Identifier

InChI=1S/C40H75NO8/c1-4-6-8-10-12-13-14-15-16-17-18-20-25-29-36(44)41-33(31-48-40-39(47)38(46)37(45)35(30-42)49-40)34(43)28-24-21-23-27-32(3)26-22-19-11-9-7-5-2/h24,27-28,33-35,37-40,42-43,45-47H,4-23,25-26,29-31H2,1-3H3,(H,41,44)/b28-24+,32-27+/t33-,34+,35+,37+,38-,39+,40-/m0/s1

InChI Key

NPAVSQAMXNSXEQ-RAJLKHQJSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Oxane
N-acyl-amine
Monosaccharide
Fatty amide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	9.35	ChemAxon
pKa (Strongest Acidic)	5.82	ChemAxon
pKa (Strongest Basic)	2.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	152.2 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	199.51 m³·mol⁻¹	ChemAxon
Polarizability	85.99 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100949682

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Qu X, An G, Sui W, Wang T, Zhang X, Yang J, Zhang Y, Zhang L, Zhu D, Huang J, Zhu S, Yao X, Li J, Zheng C, Zhu K, Wei Y, Lv X, Lan L, Yao Y, Zhou D, Lu P, Qiu L, Li J: Phase 1 study of C-CAR088, a novel humanized anti-BCMA CAR T-cell therapy in relapsed/refractory multiple myeloma. J Immunother Cancer. 2022 Sep;10(9). pii: jitc-2022-005145. doi: 10.1136/jitc-2022-005145. [PubMed:36100310 ]
Liang Z, Chen Y, Wang Z, Wu X, Deng C, Wang C, Yang W, Tian Y, Zhang S, Lu C, Yang Y: Protective effects and mechanisms of psoralidin against adriamycin-induced cardiotoxicity. J Adv Res. 2022 Sep;40:249-261. doi: 10.1016/j.jare.2021.12.007. Epub 2021 Dec 28. [PubMed:36100330 ]
Prystupa K, Renklint R, Chninou Y, Otten J, Fritsche L, Hoerber S, Peter A, Birkenfeld AL, Fritsche A, Heni M, Wagner R: Comprehensive validation of fasting-based and oral glucose tolerance test-based indices of insulin secretion against gold standard measures. BMJ Open Diabetes Res Care. 2022 Sep;10(5). pii: 10/5/e002909. doi: 10.1136/bmjdrc-2022-002909. [PubMed:36100292 ]
Rodrigues Wilde MO, Mezadri T, Gouveia PB, Grillo LP, Valete C: Prediction of early-onset neonatal sepsis in umbilical cord blood analysis: an integrative review. J Matern Fetal Neonatal Med. 2022 Sep 13:1-12. doi: 10.1080/14767058.2022.2122798. [PubMed:36100266 ]
Lu JG, Benet-Martinez V, Wang LC: A Socioecological-Genetic Framework of Culture and Personality: Their Roots, Trends, and Interplay. Annu Rev Psychol. 2022 Sep 13. doi: 10.1146/annurev-psych-032420-032631. [PubMed:36100248 ]
LOTUS database [Link]

Showing NP-Card for n-[(2s,3r,4e,8e)-3-hydroxy-9-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl]hexadecanimidic acid (NP0257310)

MOL for NP0257310 (n-[(2s,3r,4e,8e)-3-hydroxy-9-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl]hexadecanimidic acid)

3D MOL for NP0257310 (n-[(2s,3r,4e,8e)-3-hydroxy-9-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl]hexadecanimidic acid)

3D SDF for NP0257310 (n-[(2s,3r,4e,8e)-3-hydroxy-9-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl]hexadecanimidic acid)

3D-SDF for NP0257310 (n-[(2s,3r,4e,8e)-3-hydroxy-9-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl]hexadecanimidic acid)

PDB for NP0257310 (n-[(2s,3r,4e,8e)-3-hydroxy-9-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl]hexadecanimidic acid)

3D PDB for NP0257310 (n-[(2s,3r,4e,8e)-3-hydroxy-9-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl]hexadecanimidic acid)

SMILES for NP0257310 (n-[(2s,3r,4e,8e)-3-hydroxy-9-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl]hexadecanimidic acid)

INCHI for NP0257310 (n-[(2s,3r,4e,8e)-3-hydroxy-9-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl]hexadecanimidic acid)

Structure for NP0257310 (n-[(2s,3r,4e,8e)-3-hydroxy-9-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl]hexadecanimidic acid)

3D Structure for NP0257310 (n-[(2s,3r,4e,8e)-3-hydroxy-9-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadeca-4,8-dien-2-yl]hexadecanimidic acid)