NP-MRD: Showing NP-Card for 1-[(2s,3r,4r,5s,6r)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-3-(hexadecanoyloxy)propan-2-yl icosanoate (NP0240134)

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Record Information

Version

2.0

Created at

2022-09-06 23:52:21 UTC

Updated at

2022-09-06 23:52:21 UTC

NP-MRD ID

NP0240134

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[(2s,3r,4r,5s,6r)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-3-(hexadecanoyloxy)propan-2-yl icosanoate

Description

Rouremin belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. 1-[(2s,3r,4r,5s,6r)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-3-(hexadecanoyloxy)propan-2-yl icosanoate is found in Rourea minor. 1-[(2s,3r,4r,5s,6r)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-3-(hexadecanoyloxy)propan-2-yl icosanoate was first documented in 2006 (PMID: 16762381). Based on a literature review very few articles have been published on Rouremin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072201522D          

 54 54  0  0  1  0            999 V2000
   14.1800   -0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9290   -0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7529   -1.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8278   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5767   -2.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6516   -3.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4006   -3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4755   -4.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2245   -5.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2994   -5.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0483   -6.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1232   -7.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8722   -7.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9471   -8.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6961   -8.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7710   -9.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5199   -9.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5948  -10.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3438  -10.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0179  -10.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4187  -11.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1677  -12.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8417  -11.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7668  -10.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4409  -10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1899  -10.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3660   -9.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0401   -9.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9652   -8.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6393   -7.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5644   -6.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2384   -6.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1635   -5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8376   -5.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7627   -4.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4368   -3.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3619   -3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0360   -2.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9611   -1.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6351   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5602   -0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2425  -12.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5685  -13.3884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.6434  -14.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9693  -14.6857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0442  -15.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3701  -15.9829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2203  -14.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5463  -14.8154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1454  -13.5182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3965  -13.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8195  -13.0425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7446  -12.2209    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
  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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  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
 23 43  1  0  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  1  1  0  0  0
M  END

     RDKit          3D

141141  0  0  0  0  0  0  0  0999 V2000
   -2.0066   -0.9146    2.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9980   -2.3810    2.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2439   -3.1333    2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3995   -2.9690    3.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0374   -1.5999    3.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5391   -1.2729    1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2589   -0.0147    1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7325    1.3230    1.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2018    1.7138    3.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9115    3.2429    3.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4044    3.7264    4.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    3.1986    4.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    3.6268    3.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941    3.2355    4.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    3.5713    3.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351    2.9287    2.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    2.8808    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602    2.3664   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032    1.0166   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    0.9616    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632    2.0193    0.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874   -0.0505    1.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231    0.0672    1.6371 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2773   -0.9083    1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3997   -0.8005   -0.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140    0.2551   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    1.3127   -0.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    0.2056   -2.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    0.6917   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567    2.1366   -3.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061    2.5430   -3.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1791    2.3814   -5.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    2.7918   -5.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052    2.6718   -7.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747    1.2525   -7.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198    0.3096   -7.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   -1.0932   -7.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -2.0554   -6.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902   -2.0465   -5.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546   -3.0638   -4.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973   -3.0747   -3.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604   -4.1048   -2.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500    0.1695    3.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613   -0.9371    3.9565 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6318   -1.2651    3.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -1.5997    5.1380 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7562   -2.2129    4.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240   -2.5989    6.1984 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -0.3113    5.9353 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3209   -0.3726    7.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361   -0.0478    6.2876 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8074    1.2955    6.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4826   -0.7504    5.3776 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9865   -1.9470    5.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683   -0.5519    2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158   -0.4541    3.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -0.5005    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436   -2.6981    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910   -2.8177    3.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513   -4.2370    2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290   -3.0395    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692   -3.2441    4.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2279   -3.6873    2.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9505   -1.6744    3.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3564   -0.8833    3.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2880   -2.1026    1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7307   -1.4286    1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2391   -0.1271    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7472   -0.1010    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5997    2.0471    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0180    1.6358    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2392    1.2601    3.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9277    1.5760    3.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9125    3.6959    2.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2916    3.4722    2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995    4.8618    4.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1227    3.4770    5.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0158    2.1053    4.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587    3.6117    5.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675    3.2071    2.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501    4.7368    3.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    3.7307    5.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    2.1290    4.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    4.7176    3.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    3.4313    4.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    3.5556    1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    1.9247    2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890    3.8743    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415    2.1734    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204    3.0946   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545    2.3296   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351    0.7280   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207    0.2489    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769    1.0892    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0226   -1.9696    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3091   -0.6855    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208   -0.8048   -2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662    0.8666   -2.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631    0.6402   -4.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    0.0186   -3.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1835    2.7696   -3.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043    2.4383   -2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    2.0690   -3.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834    3.6499   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    3.1109   -5.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    1.3934   -5.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023    2.2599   -5.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072201522D          

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  2  3  1  0  0  0  0
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  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
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  9 10  1  0  0  0  0
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 17 18  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 35 36  1  0  0  0  0
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 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
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 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0240134

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)C[C@@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H87NO8/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(48)53-38(35-39-43(49)45(51)44(50)40(36-46)54-39)37-52-41(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h38-40,43-45,49-51H,3-37,46H2,1-2H3/t38?,39-,40+,43-,44+,45+/m0/s1

> <INCHI_KEY>
UUYKSIHHLMRCBR-RIOORVERSA-N

> <FORMULA>
C45H87NO8

> <MOLECULAR_WEIGHT>
770.19

> <EXACT_MASS>
769.643168765

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
98.28842692176268

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-3-(hexadecanoyloxy)propan-2-yl icosanoate

> <JCHEM_LOGP>
11.744475246666669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.559247105280452

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.62462879348232

> <JCHEM_PKA_STRONGEST_BASIC>
8.799526466425627

> <JCHEM_POLAR_SURFACE_AREA>
148.54

> <JCHEM_REFRACTIVITY>
218.9282

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-3-(hexadecanoyloxy)propan-2-yl icosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      26.469  -0.131   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.867  -0.776   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.007  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.405  -2.956   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.545  -4.489   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.943  -5.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.083  -6.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.481  -7.315   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.621  -8.848   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.019  -9.494   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.159 -11.028   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.557 -11.673   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.697 -13.207   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.095 -13.853   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.235 -15.386   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.633 -16.032   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.772 -17.566   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.171 -18.211   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      40.310 -19.745   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.708 -20.391   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      42.967 -19.503   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      41.848 -21.924   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      43.246 -22.570   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.505 -21.682   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      44.365 -20.149   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      45.623 -19.261   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      47.021 -19.907   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      45.483 -17.727   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      46.741 -16.839   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      46.602 -15.306   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      47.860 -14.418   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      47.720 -12.884   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      48.978 -11.996   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      48.839 -10.463   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      50.097  -9.575   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      49.957  -8.041   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      51.215  -7.153   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      51.076  -5.619   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      52.334  -4.732   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      52.194  -3.198   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      53.452  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      53.312  -0.776   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      43.386 -24.104   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      42.128 -24.992   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      42.268 -26.525   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      41.009 -27.413   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      41.149 -28.947   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      39.891 -29.835   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      39.611 -26.768   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      38.353 -27.655   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      39.471 -25.234   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      38.073 -24.588   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      40.730 -24.346   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      40.590 -22.812   0.000  0.00  0.00           O+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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   43                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   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                                                            
CONECT   43   23   44                                                       
CONECT   44   43   45   53                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   44   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  108    0
END

View in JSmol

Synonyms

Value	Source
1-O-Palmitoyl-beta-O-eicosanoyl-3-O-(6-amino-6-deoxy)-beta-D-glucopyranosyl-glycerol	MeSH
1-O-Palmitoyl-O-eicosanoyl-3-O-(6-amino-6-deoxy)glucopyranosylglycerol	MeSH

Chemical Formula

C₄₅H₈₇NO₈

Average Mass

770.1900 Da

Monoisotopic Mass

769.64317 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)C[C@@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C45H87NO8/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(48)53-38(35-39-43(49)45(51)44(50)40(36-46)54-39)37-52-41(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h38-40,43-45,49-51H,3-37,46H2,1-2H3/t38?,39-,40+,43-,44+,45+/m0/s1

InChI Key

UUYKSIHHLMRCBR-RIOORVERSA-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
Rourea minor	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Oxane
Amino acid or derivatives
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Amine
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organic oxide
Primary aliphatic amine
Primary amine
Organonitrogen compound
Carbonyl group
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00035157

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

101402537

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

He ZD, Ma CY, Tan GT, Sydara K, Tamez P, Southavong B, Bouamanivong S, Soejarto DD, Pezzuto JM, Fong HH, Zhang HJ: Rourinoside and rouremin, antimalarial constituents from Rourea minor. Phytochemistry. 2006 Jul;67(13):1378-84. doi: 10.1016/j.phytochem.2006.04.012. Epub 2006 Jun 9. [PubMed:16762381 ]
LOTUS database [Link]

Showing NP-Card for 1-[(2s,3r,4r,5s,6r)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-3-(hexadecanoyloxy)propan-2-yl icosanoate (NP0240134)

MOL for NP0240134 (1-[(2s,3r,4r,5s,6r)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-3-(hexadecanoyloxy)propan-2-yl icosanoate)

3D MOL for NP0240134 (1-[(2s,3r,4r,5s,6r)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-3-(hexadecanoyloxy)propan-2-yl icosanoate)

3D SDF for NP0240134 (1-[(2s,3r,4r,5s,6r)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-3-(hexadecanoyloxy)propan-2-yl icosanoate)

3D-SDF for NP0240134 (1-[(2s,3r,4r,5s,6r)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-3-(hexadecanoyloxy)propan-2-yl icosanoate)

PDB for NP0240134 (1-[(2s,3r,4r,5s,6r)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-3-(hexadecanoyloxy)propan-2-yl icosanoate)

3D PDB for NP0240134 (1-[(2s,3r,4r,5s,6r)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-3-(hexadecanoyloxy)propan-2-yl icosanoate)

SMILES for NP0240134 (1-[(2s,3r,4r,5s,6r)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-3-(hexadecanoyloxy)propan-2-yl icosanoate)

INCHI for NP0240134 (1-[(2s,3r,4r,5s,6r)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-3-(hexadecanoyloxy)propan-2-yl icosanoate)

Structure for NP0240134 (1-[(2s,3r,4r,5s,6r)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-3-(hexadecanoyloxy)propan-2-yl icosanoate)

3D Structure for NP0240134 (1-[(2s,3r,4r,5s,6r)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-3-(hexadecanoyloxy)propan-2-yl icosanoate)