NP-MRD: Showing NP-Card for n-(1,3,4-trihydroxy-21-methyldocosan-2-yl)octadecanimidic acid (NP0163072)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 21:36:41 UTC

Updated at

2022-09-02 21:36:42 UTC

NP-MRD ID

NP0163072

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(1,3,4-trihydroxy-21-methyldocosan-2-yl)octadecanimidic acid

Description

N-(1,3,4-trihydroxy-21-methyldocosan-2-yl)octadecanimidic acid belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. n-(1,3,4-trihydroxy-21-methyldocosan-2-yl)octadecanimidic acid is found in Negombata corticata. Based on a literature review very few articles have been published on N-(1,3,4-trihydroxy-21-methyldocosan-2-yl)octadecanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022223362D          

 46 45  0  0  0  0            999 V2000
   -1.0315    3.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    3.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656    3.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    3.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886    3.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376    3.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606    3.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    4.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    3.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7577    4.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5067    4.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    4.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9297    4.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6038    4.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3528    4.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0269    4.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9520    5.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7758    4.4185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4499    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0491    6.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1989    4.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2738    3.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8729    5.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7980    5.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6219    4.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2960    5.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0449    4.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7190    5.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4680    4.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    5.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8910    5.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5651    5.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3141    5.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9881    5.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7371    5.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4112    5.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1602    5.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8342    5.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5832    5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2573    6.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0062    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6803    6.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0811    4.8942    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  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 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
 44 46  1  0  0  0  0
M  END

     RDKit          3D

129128  0  0  0  0  0  0  0  0999 V2000
   13.8033   -1.3384    3.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6847   -1.0411    2.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4685   -2.0600    1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490   -1.9433    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3743   -2.0208   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3019   -0.9929   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8883    0.3816   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8462    1.4393   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7635    1.2656   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6986    2.3371   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6149    2.2219   -2.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9099    0.8936   -2.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8352    0.7868   -3.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7821    1.8260   -3.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0808    1.7083   -1.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217    0.3653   -1.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987    0.2228   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276    1.2395   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800    2.5512    0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863    1.0146   -0.3492 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -0.2020   -0.7053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0338   -0.0354   -1.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109    0.3127   -2.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -0.9212    0.3613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5890   -2.0444   -0.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178   -0.2063    1.2400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2031    0.8395    1.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241    0.5081    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493    1.1296    1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763    0.3415    2.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7043   -0.6549    1.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851   -1.7273    1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426   -2.7895    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2650   -2.4494   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3068   -1.4829    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9219   -1.9679    1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8963   -1.1289    2.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1096   -0.6999    1.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9937    0.2665    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3536    0.6108   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3188    1.1984    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6536    1.5185    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2594    0.2638   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5872    0.5432   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4970    1.5323   -2.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6289    0.9504   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1722   -2.1925    4.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8676   -1.4717    4.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4010   -0.4339    4.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0884   -0.0338    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5952   -1.1221    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5284   -2.0646    2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0834   -3.1150    1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2850   -2.7370   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1291   -0.9930   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7473   -1.9141   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9097   -3.0516   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5962   -1.1201    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6655   -1.1418   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7753    0.5369   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2771    0.4172   -1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4349    1.4596    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3380    2.4290   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2399    1.2935   -2.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2833    0.2764   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1849    3.3333   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2712    2.2233   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0361    2.3160   -3.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8906    3.0634   -2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6397    0.0710   -2.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4526    0.7775   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3859   -0.2279   -3.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    0.8417   -4.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1543    2.8511   -3.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902    1.7016   -3.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7645    1.8651   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336    2.5265   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811    0.2743   -2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432   -0.4706   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446    0.4032    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3608   -0.8073   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472    2.7511    1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681   -0.9651   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564    0.7720   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -1.0323   -2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967    0.4844   -3.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8445   -1.4214    0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760   -2.4605   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -0.8165    2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    0.5017    2.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548    0.0015   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732    1.4546    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624    1.9405    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391    1.6916    0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405   -0.1680    3.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1786    1.0882    3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1929   -1.0545    2.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5593   -0.0793    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391   -2.1926    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8830   -1.2560    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5141   -3.3295    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191   -3.6333    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9269   -2.1240   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8273   -3.4168   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1225   -1.6787   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1335   -0.4275    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4003   -2.9940    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1131   -2.3128    2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3730   -0.2405    2.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2378   -1.7577    3.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8553   -0.3730    2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6182   -1.6330    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3986   -0.0784   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5045    1.2307    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7078   -0.3199   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1137    1.2995   -0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4708    0.6474    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9189    2.2085    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4545    2.2731   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3678    1.9078    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4424   -0.4756    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6157   -0.2272   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8983   -0.4324   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5787    2.5710   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2486    1.3023   -2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4783    1.4759   -2.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9286    1.9950   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2460    0.6636    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5351    0.3144   -0.2177 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
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 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
 44 46  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
 14 74  1  0
 14 75  1  0
 15 76  1  0
 15 77  1  0
 16 78  1  0
 16 79  1  0
 17 80  1  0
 17 81  1  0
 19 82  1  0
 21 83  1  6
 22 84  1  0
 22 85  1  0
 23 86  1  0
 24 87  1  1
 25 88  1  0
 26 89  1  1
 27 90  1  0
 28 91  1  0
 28 92  1  0
 29 93  1  0
 29 94  1  0
 30 95  1  0
 30 96  1  0
 31 97  1  0
 31 98  1  0
 32 99  1  0
 32100  1  0
 33101  1  0
 33102  1  0
 34103  1  0
 34104  1  0
 35105  1  0
 35106  1  0
 36107  1  0
 36108  1  0
 37109  1  0
 37110  1  0
 38111  1  0
 38112  1  0
 39113  1  0
 39114  1  0
 40115  1  0
 40116  1  0
 41117  1  0
 41118  1  0
 42119  1  0
 42120  1  0
 43121  1  0
 43122  1  0
 44123  1  0
 45124  1  0
 45125  1  0
 45126  1  0
 46127  1  0
 46128  1  0
 46129  1  0
M  END


  Mrv1652309022223362D          

 46 45  0  0  0  0            999 V2000
   -1.0315    3.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    3.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656    3.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    3.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886    3.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376    3.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606    3.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    4.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    3.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7577    4.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5067    4.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    4.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9297    4.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6038    4.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3528    4.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0269    4.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9520    5.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7758    4.4185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4499    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0491    6.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1989    4.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2738    3.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8729    5.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7980    5.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6219    4.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2960    5.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0449    4.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7190    5.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4680    4.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    5.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8910    5.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5651    5.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3141    5.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9881    5.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7371    5.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4112    5.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1602    5.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8342    5.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5832    5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2573    6.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0062    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6803    6.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0811    4.8942    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  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 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
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0163072

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(O)=NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H83NO4/c1-4-5-6-7-8-9-10-11-12-17-20-23-26-29-32-35-40(45)42-38(36-43)41(46)39(44)34-31-28-25-22-19-16-14-13-15-18-21-24-27-30-33-37(2)3/h37-39,41,43-44,46H,4-36H2,1-3H3,(H,42,45)

> <INCHI_KEY>
HSVYFTJBYZCXTB-UHFFFAOYSA-N

> <FORMULA>
C41H83NO4

> <MOLECULAR_WEIGHT>
654.118

> <EXACT_MASS>
653.632210157

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
89.06959958069206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1,3,4-trihydroxy-21-methyldocosan-2-yl)octadecanimidic acid

> <ALOGPS_LOGP>
9.72

> <JCHEM_LOGP>
13.770500946666667

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.447358522928397

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.090449998537554

> <JCHEM_PKA_STRONGEST_BASIC>
3.03413668353801

> <JCHEM_POLAR_SURFACE_AREA>
93.28000000000002

> <JCHEM_REFRACTIVITY>
198.85090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,3,4-trihydroxy-21-methyldocosan-2-yl)octadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.926   6.069   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.667   6.956   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.731   6.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.989   7.199   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.387   6.553   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.645   7.441   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.043   6.795   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.302   7.683   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.700   7.037   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.958   7.925   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.356   7.279   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.614   8.167   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.013   7.521   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.271   8.409   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.669   7.764   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.927   8.651   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.325   8.006   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.583   8.894   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      20.444  10.427   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      21.982   8.248   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      23.240   9.136   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.100  10.669   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      24.358  11.557   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      24.638   8.490   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      24.778   6.956   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      25.896   9.378   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      25.756  10.912   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      27.294   8.732   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.552   9.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.951   8.974   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.209   9.862   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.607   9.217   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.865  10.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      35.263   9.459   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.522  10.347   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      37.920   9.701   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      39.178  10.589   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      40.576   9.943   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      41.834  10.831   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      43.232  10.185   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      44.491  11.073   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      45.889  10.427   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      47.147  11.315   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      48.545  10.669   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      49.803  11.557   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      48.685   9.136   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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   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   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

View in JSmol

Synonyms

Value	Source
N-(1,3,4-Trihydroxy-21-methyldocosan-2-yl)octadecanimidate	Generator

Chemical Formula

C₄₁H₈₃NO₄

Average Mass

654.1180 Da

Monoisotopic Mass

653.63221 Da

IUPAC Name

N-(1,3,4-trihydroxy-21-methyldocosan-2-yl)octadecanimidic acid

Traditional Name

N-(1,3,4-trihydroxy-21-methyldocosan-2-yl)octadecanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(O)=NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C41H83NO4/c1-4-5-6-7-8-9-10-11-12-17-20-23-26-29-32-35-40(45)42-38(36-43)41(46)39(44)34-31-28-25-22-19-16-14-13-15-18-21-24-27-30-33-37(2)3/h37-39,41,43-44,46H,4-36H2,1-3H3,(H,42,45)

InChI Key

HSVYFTJBYZCXTB-UHFFFAOYSA-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

Species Name	Source	Reference
Negombata corticata	LOTUS Database	35616633

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
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Polyol
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	9.72	ALOGPS
logP	13.77	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	6.09	ChemAxon
pKa (Strongest Basic)	3.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	93.28 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	198.85 m³·mol⁻¹	ChemAxon
Polarizability	89.07 Å³	ChemAxon
Number of Rings	0	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

74336824

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(1,3,4-trihydroxy-21-methyldocosan-2-yl)octadecanimidic acid (NP0163072)

MOL for NP0163072 (n-(1,3,4-trihydroxy-21-methyldocosan-2-yl)octadecanimidic acid)

3D MOL for NP0163072 (n-(1,3,4-trihydroxy-21-methyldocosan-2-yl)octadecanimidic acid)

3D SDF for NP0163072 (n-(1,3,4-trihydroxy-21-methyldocosan-2-yl)octadecanimidic acid)

3D-SDF for NP0163072 (n-(1,3,4-trihydroxy-21-methyldocosan-2-yl)octadecanimidic acid)

PDB for NP0163072 (n-(1,3,4-trihydroxy-21-methyldocosan-2-yl)octadecanimidic acid)

3D PDB for NP0163072 (n-(1,3,4-trihydroxy-21-methyldocosan-2-yl)octadecanimidic acid)

SMILES for NP0163072 (n-(1,3,4-trihydroxy-21-methyldocosan-2-yl)octadecanimidic acid)

INCHI for NP0163072 (n-(1,3,4-trihydroxy-21-methyldocosan-2-yl)octadecanimidic acid)

Structure for NP0163072 (n-(1,3,4-trihydroxy-21-methyldocosan-2-yl)octadecanimidic acid)

3D Structure for NP0163072 (n-(1,3,4-trihydroxy-21-methyldocosan-2-yl)octadecanimidic acid)