NP-MRD: Showing NP-Card for (+)-Luidiacerebroside B (NP0073010)

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Record Information

Version

2.0

Created at

2022-04-28 18:16:22 UTC

Updated at

2022-04-28 18:16:22 UTC

NP-MRD ID

NP0073010

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Luidiacerebroside B

Description

(2R)-N-[(2S,3S,4R,16S)-3,4-dihydroxy-16-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadecan-2-yl]-2-hydroxytetracosanimidic acid belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported. (+)-Luidiacerebroside B is found in Luidia maculata. Based on a literature review very few articles have been published on (2R)-N-[(2S,3S,4R,16S)-3,4-dihydroxy-16-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadecan-2-yl]-2-hydroxytetracosanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220162D          

 60 60  0  0  1  0            999 V2000
   20.0052    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0052    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2907    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5762    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5762    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2907    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8618    8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1473    8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7197    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    6.1875    0.0000 O   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
  1  6  1  0  0  0  0
  6  7  1  1  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  6  0  0  0
 11 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  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  1  0  0  0
  9 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 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
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
  4 56  1  1  0  0  0
 56 57  1  0  0  0  0
  3 58  1  6  0  0  0
  2 59  1  1  0  0  0
  1 60  1  6  0  0  0
M  END

     RDKit          3D

157157  0  0  0  0  0  0  0  0999 V2000
   16.7138   -0.1843   -2.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9434    1.1662   -2.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7241    1.3023   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4413    1.2722   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4321    0.1971   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6608    0.1489   -1.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7294   -0.9654   -1.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5299   -1.2294   -0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6684   -1.4752    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2739   -1.9130    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4818   -2.1552    2.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4081   -2.6770    3.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1249   -1.9921    3.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1965   -1.8391    2.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8925   -1.1426    2.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232    0.2321    3.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6834    1.1794    2.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351    1.3980    1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370    1.9847    1.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266    2.2234    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    2.8368    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884    1.9387    1.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    0.6302    1.2990 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4235   -0.0518    2.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662    0.8571    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329    1.4725   -0.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355    0.3921    0.5330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630    0.6079   -0.4386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7729   -0.7669   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717   -0.9367   -1.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285   -0.4367   -3.1405 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.7277    0.8778   -4.9996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5648    2.0037   -5.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217    3.1972   -4.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8152   -0.3204   -5.9366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5738    0.0964   -7.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784   -1.3216   -5.4606 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9232   -2.4745   -6.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9711   -1.6604   -4.0045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8115   -2.2997   -3.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256    1.3125    0.3383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9673    0.5996    1.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960    2.0612   -0.3294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1150    3.0730    0.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7825    1.3231   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5418    0.5387    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7337   -0.1669   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7173    0.7807   -1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8437    0.0404   -1.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6811   -0.8935   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5188   -0.5450    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8024   -0.1303    1.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6259    0.1962    2.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.6169   -0.8378    2.0902 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.4740   -1.9666    1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5944   -0.2552    3.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0254    0.7115    4.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2324   -0.8770   -2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6996   -0.6552   -3.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1011   -0.0666   -3.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0205    1.4543   -2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3698    1.9595   -2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2406    2.2789   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3952    0.5320   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8720    2.2624   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6283    1.4008    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9365   -0.8264   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7715    0.2157    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9257    1.0905   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2240    0.3667   -2.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205   -1.9544   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3930   -0.9208   -2.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0511   -2.1780   -1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723   -0.3904   -1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8527   -0.4731    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9892   -2.8266    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3709   -2.8690    2.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8960   -1.1870    2.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8494   -2.8221    4.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5113   -2.4689    4.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8395   -2.8806    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5392   -1.3907    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360   -1.1825    1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4822   -1.7647    3.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8231    0.2138    4.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570    0.5921    3.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6406    0.7880    1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    2.1681    2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254    0.3939    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2559    2.0380    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735    1.3439    2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    2.9722    2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673    1.3088   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9034   -2.7117   -6.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60157  1  0
M  END


  Mrv1652304282220162D          

 60 60  0  0  1  0            999 V2000
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   20.0052    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2907    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5762    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5762    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2907    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8618    8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1473    8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7197    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.8644    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.1512    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.4380    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
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 17 18  1  0  0  0  0
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 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  1  0  0  0
  9 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 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
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 49 50  1  0  0  0  0
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 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
  4 56  1  1  0  0  0
 56 57  1  0  0  0  0
  3 58  1  6  0  0  0
  2 59  1  1  0  0  0
  1 60  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0073010

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C49H97NO10/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-30-33-36-42(53)48(58)50-40(38-59-49-47(57)46(56)45(55)43(37-51)60-49)44(54)41(52)35-32-29-26-24-21-22-25-28-31-34-39(3)5-2/h39-47,49,51-57H,4-38H2,1-3H3,(H,50,58)/t39-,40-,41+,42+,43+,44-,45+,46-,47+,49+/m0/s1

> <INCHI_KEY>
CWDKQZNZOJUUBP-IZIPESLHSA-N

> <FORMULA>
C49H97NO10

> <MOLECULAR_WEIGHT>
860.312

> <EXACT_MASS>
859.711248327

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
157

> <JCHEM_AVERAGE_POLARIZABILITY>
110.48297440133865

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(2S,3S,4R,16S)-3,4-dihydroxy-16-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadecan-2-yl]-2-hydroxytetracosanamide

> <ALOGPS_LOGP>
7.78

> <JCHEM_LOGP>
11.198132583333333

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.614174299024175

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.045026491109326

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834177580157

> <JCHEM_POLAR_SURFACE_AREA>
189.17

> <JCHEM_REFRACTIVITY>
241.4367

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(2S,3S,4R,16S)-3,4-dihydroxy-16-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadecan-2-yl]-2-hydroxytetracosanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      37.343  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      37.343   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.009   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.676   9.240   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      34.676  10.780   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      36.009  11.550   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      36.009  13.090   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      34.676  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.676  15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.342  16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.008  15.400   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      32.008  13.860   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      30.675  16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.341  15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.007  16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.674  15.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.340  16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.006  15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.673  16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.339  15.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.005  16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.672  15.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338  16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670  16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      33.342  17.710   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      36.009  16.170   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      37.343  15.400   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      37.343  13.860   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      38.677  16.170   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      38.677  17.710   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      40.010  15.400   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      41.344  16.170   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      42.678  15.400   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      44.011  16.170   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      45.345  15.400   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      46.679  16.170   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      48.012  15.400   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      49.346  16.170   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      50.680  15.400   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      52.013  16.170   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      53.347  15.400   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      54.681  16.170   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      56.015  15.400   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      57.348  16.170   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      58.682  15.400   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      60.016  16.170   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      61.349  15.400   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      62.683  16.170   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      64.017  15.400   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      65.350  16.170   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      66.684  15.400   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      68.018  16.170   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      33.342   8.470   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      32.008   9.240   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      36.009   6.930   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      38.677   8.470   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      38.677  11.550   0.000  0.00  0.00           O+0
CONECT    1    2    6   60                                                  
CONECT    2    1    3   59                                                  
CONECT    3    2    4   58                                                  
CONECT    4    3    5   56                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   29                                                  
CONECT   10    9   11   28                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   10                                                            
CONECT   29    9   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   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   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56    4   57                                                       
CONECT   57   56                                                            
CONECT   58    3                                                            
CONECT   59    2                                                            
CONECT   60    1                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  120    0
END

View in JSmol

Synonyms

Value	Source
(2R)-N-[(2S,3S,4R,16S)-3,4-Dihydroxy-16-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadecan-2-yl]-2-hydroxytetracosanimidate	Generator

Chemical Formula

C₄₉H₉₇NO₁₀

Average Mass

860.3120 Da

Monoisotopic Mass

859.71125 Da

IUPAC Name

(2R)-N-[(2S,3S,4R,16S)-3,4-dihydroxy-16-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadecan-2-yl]-2-hydroxytetracosanamide

Traditional Name

(2R)-N-[(2S,3S,4R,16S)-3,4-dihydroxy-16-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadecan-2-yl]-2-hydroxytetracosanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC[C@@H](C)CC

InChI Identifier

InChI=1S/C49H97NO10/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-30-33-36-42(53)48(58)50-40(38-59-49-47(57)46(56)45(55)43(37-51)60-49)44(54)41(52)35-32-29-26-24-21-22-25-28-31-34-39(3)5-2/h39-47,49,51-57H,4-38H2,1-3H3,(H,50,58)/t39-,40-,41+,42+,43+,44-,45+,46-,47+,49+/m0/s1

InChI Key

CWDKQZNZOJUUBP-IZIPESLHSA-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
Luidia maculata	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Glycosphingolipids

Alternative Parents

Substituents

Glycosphingolipid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
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	7.78	ALOGPS
logP	11.2	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	12.05	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.17 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	241.44 m³·mol⁻¹	ChemAxon
Polarizability	110.48 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

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

162940976

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Luidiacerebroside B (NP0073010)

MOL for NP0073010 ((+)-Luidiacerebroside B)

3D MOL for NP0073010 ((+)-Luidiacerebroside B)

3D SDF for NP0073010 ((+)-Luidiacerebroside B)

3D-SDF for NP0073010 ((+)-Luidiacerebroside B)

PDB for NP0073010 ((+)-Luidiacerebroside B)

3D PDB for NP0073010 ((+)-Luidiacerebroside B)

SMILES for NP0073010 ((+)-Luidiacerebroside B)

INCHI for NP0073010 ((+)-Luidiacerebroside B)

Structure for NP0073010 ((+)-Luidiacerebroside B)

3D Structure for NP0073010 ((+)-Luidiacerebroside B)