NP-MRD: Showing NP-Card for {4,5,11,12-tetrahydroxy-13,31-dimethyl-33-[(2-methylbutanoyl)oxy]-27-oxo-17-pentyl-30-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-6-yl}methyl 3-hydroxy-2-methylbutanoate (NP0201042)

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Record Information

Version

1.0

Created at

2022-09-04 20:00:57 UTC

Updated at

2022-09-04 20:00:57 UTC

NP-MRD ID

NP0201042

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{4,5,11,12-tetrahydroxy-13,31-dimethyl-33-[(2-methylbutanoyl)oxy]-27-oxo-17-pentyl-30-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-6-yl}methyl 3-hydroxy-2-methylbutanoate

Description

{4,5,11,12-Tetrahydroxy-13,31-dimethyl-33-[(2-methylbutanoyl)oxy]-27-oxo-17-pentyl-30-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]Tritriacontan-6-yl}methyl 3-hydroxy-2-methylbutanoate belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. {4,5,11,12-tetrahydroxy-13,31-dimethyl-33-[(2-methylbutanoyl)oxy]-27-oxo-17-pentyl-30-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-6-yl}methyl 3-hydroxy-2-methylbutanoate is found in Ipomoea orizabensis. {4,5,11,12-Tetrahydroxy-13,31-dimethyl-33-[(2-methylbutanoyl)oxy]-27-oxo-17-pentyl-30-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]Tritriacontan-6-yl}methyl 3-hydroxy-2-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533005011514102D          

 72 76  0  0  0  0            999 V2000
   14.8016    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2615   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4514   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9113   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1012   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5611   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8311   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910   -2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5611   -3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210   -4.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109   -3.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307   -3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606   -2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0254   -1.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7554   -0.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2955   -0.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7003   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095   -0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496   -1.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699   -2.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602    1.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5906    2.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0199    1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1858    2.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9659    0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7760    0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3161    1.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109    2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5611    3.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3712    2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910    3.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809    3.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8311    4.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4258    0.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9397    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7498    0.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4007    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5906    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210    0.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7766   -2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104   -2.7057    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  2  0  0  0  0
 16 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  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
 28 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  0  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
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 42 52  1  0  0  0  0
 52 53  1  0  0  0  0
 37 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 55 63  1  0  0  0  0
 63 64  1  0  0  0  0
  6 64  1  0  0  0  0
 35 65  1  0  0  0  0
 19 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
M  END

     RDKit          3D

158162  0  0  0  0  0  0  0  0999 V2000
   -8.1295   -4.3714    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5843   -3.6629    2.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4434   -4.4723    2.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3044   -4.6785    1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7406   -3.3614    1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5796   -3.4497    0.2937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9029   -4.1058   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6420   -5.5361   -1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -6.2317   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -6.1581   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -6.6602    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -6.5888   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -5.9496    0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831   -5.4564    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767   -4.1177   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   -3.2330    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4790   -0.7843   -0.7225 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7642   -0.2854   -0.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737   -1.1528   -1.6612 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9451   -0.6353   -2.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3543    0.5585   -4.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -0.3464   -2.2358 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2657    0.5686   -2.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3844    8.0803   -0.5940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5099    8.5993    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    8.4689    0.0616 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.0597    7.9575    1.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8677   -0.9271   -2.2846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8958    0.2012   -2.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956   -1.4527   -1.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0022   -2.2046    0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818    0.1713    1.3312 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6131    0.7593    3.9713 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650    2.3205    3.8170 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1843    2.3462    5.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533005011514102D          

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    8.0505   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104   -2.7057    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  2  0  0  0  0
 16 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  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
 28 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  0  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
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 42 52  1  0  0  0  0
 52 53  1  0  0  0  0
 37 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 55 63  1  0  0  0  0
 63 64  1  0  0  0  0
  6 64  1  0  0  0  0
 35 65  1  0  0  0  0
 19 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201042

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1CCCCCCCCCC(=O)OC2C(OC3OC(C)C(O)C(O)C3O)C(C)OC(OC3C(O)C(O)C(COC(=O)C(C)C(C)O)OC3OC3C(O)C(O)C(C)OC3O1)C2OC(=O)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C50H86O22/c1-9-11-17-20-30-21-18-15-13-12-14-16-19-22-32(52)68-43-40(70-47-39(59)36(56)33(53)27(6)63-47)29(8)65-50(44(43)69-45(60)24(3)10-2)72-42-38(58)35(55)31(23-62-46(61)25(4)26(5)51)67-49(42)71-41-37(57)34(54)28(7)64-48(41)66-30/h24-31,33-44,47-51,53-59H,9-23H2,1-8H3

> <INCHI_KEY>
SNAPNGMTLKMLIK-UHFFFAOYSA-N

> <FORMULA>
C50H86O22

> <MOLECULAR_WEIGHT>
1039.216

> <EXACT_MASS>
1038.561074409

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
158

> <JCHEM_AVERAGE_POLARIZABILITY>
110.80706694324428

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4,5,11,12-tetrahydroxy-13,31-dimethyl-33-[(2-methylbutanoyl)oxy]-27-oxo-17-pentyl-30-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-6-yl}methyl 3-hydroxy-2-methylbutanoate

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
4.541390297

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.521236576852939

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.013176995697938

> <JCHEM_PKA_STRONGEST_BASIC>
-2.786773967487478

> <JCHEM_POLAR_SURFACE_AREA>
314.58

> <JCHEM_REFRACTIVITY>
247.78330000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4,5,11,12-tetrahydroxy-13,31-dimethyl-33-[(2-methylbutanoyl)oxy]-27-oxo-17-pentyl-30-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-6-yl}methyl 3-hydroxy-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-MAY-15         0                                  
HETATM    1  C   UNK     0      27.630   0.479   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.622  -0.685   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.109  -0.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.101  -1.558   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.589  -1.267   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.581  -2.431   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.085  -3.887   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.077  -5.051   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.581  -6.506   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.573  -7.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.060  -7.379   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.556  -5.924   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.044  -5.633   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.540  -4.178   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.981  -3.235   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.477  -1.780   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      15.485  -0.616   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      13.011  -2.140   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.507  -0.685   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.995  -0.394   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.987  -1.558   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.475  -1.267   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.970   0.188   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.458   0.479   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.954   1.934   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.450  -0.685   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.938  -0.394   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.954  -2.140   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.946  -3.304   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.466  -2.431   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.970  -3.887   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.491   1.061   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.979   1.352   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.499   2.225   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.011   1.934   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.019   3.098   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      15.532   2.807   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.540   3.971   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.036   5.427   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      18.704   3.727   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      19.013   5.496   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      18.603   1.573   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.115   1.282   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      21.123   2.447   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      20.573   4.553   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      19.060   4.844   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      21.581   5.718   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      23.093   5.427   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.077   7.173   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      19.564   7.464   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      22.085   8.337   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      17.595   0.409   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      16.687   1.399   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      18.200   1.108   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      18.052  -0.394   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.548   1.061   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      16.036   1.352   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      18.556   2.225   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      18.052   3.680   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      20.068   1.934   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      21.077   3.098   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      20.573   0.479   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      19.564  -0.685   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      20.068  -2.140   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      13.515   0.479   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      15.028   0.188   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      15.532  -1.267   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      17.044  -1.558   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      14.524  -2.431   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      14.516  -3.942   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      15.028  -3.887   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      14.019  -5.051   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   64                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   65                                                  
CONECT   20   19   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22   31                                                  
CONECT   31   30                                                            
CONECT   32   20   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   65                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   53                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   52                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   42   53                                                       
CONECT   53   52   37   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   63                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   55   64                                                  
CONECT   64   63    6                                                       
CONECT   65   35   19   66                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72                                                       
CONECT   72   71                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  152    0
END

View in JSmol

Synonyms

Value	Source
{4,5,11,12-tetrahydroxy-13,31-dimethyl-33-[(2-methylbutanoyl)oxy]-27-oxo-17-pentyl-30-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0,.0,]tritriacontan-6-yl}methyl 3-hydroxy-2-methylbutanoic acid	Generator
{4,5,11,12-tetrahydroxy-13,31-dimethyl-33-[(2-methylbutanoyl)oxy]-27-oxo-17-pentyl-30-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-6-yl}methyl 3-hydroxy-2-methylbutanoic acid	Generator

Chemical Formula

C₅₀H₈₆O₂₂

Average Mass

1039.2160 Da

Monoisotopic Mass

1038.56107 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCC1CCCCCCCCCC(=O)OC2C(OC3OC(C)C(O)C(O)C3O)C(C)OC(OC3C(O)C(O)C(COC(=O)C(C)C(C)O)OC3OC3C(O)C(O)C(C)OC3O1)C2OC(=O)C(C)CC

InChI Identifier

InChI=1S/C50H86O22/c1-9-11-17-20-30-21-18-15-13-12-14-16-19-22-32(52)68-43-40(70-47-39(59)36(56)33(53)27(6)63-47)29(8)65-50(44(43)69-45(60)24(3)10-2)72-42-38(58)35(55)31(23-62-46(61)25(4)26(5)51)67-49(42)71-41-37(57)34(54)28(7)64-48(41)66-30/h24-31,33-44,47-51,53-59H,9-23H2,1-8H3

InChI Key

SNAPNGMTLKMLIK-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
Ipomoea orizabensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Oligosaccharide
Saccharolipid
Fatty acyl glycoside
Macrolide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Fatty acid ester
Fatty acyl
Hydroxy acid
Oxane
Carboxylic acid ester
Secondary alcohol
Lactone
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	2.07	ALOGPS
logP	4.54	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.01	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	314.58 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	247.78 m³·mol⁻¹	ChemAxon
Polarizability	110.81 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

73817345

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {4,5,11,12-tetrahydroxy-13,31-dimethyl-33-[(2-methylbutanoyl)oxy]-27-oxo-17-pentyl-30-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-6-yl}methyl 3-hydroxy-2-methylbutanoate (NP0201042)

MOL for NP0201042 ({4,5,11,12-tetrahydroxy-13,31-dimethyl-33-[(2-methylbutanoyl)oxy]-27-oxo-17-pentyl-30-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-6-yl}methyl 3-hydroxy-2-methylbutanoate)

3D MOL for NP0201042 ({4,5,11,12-tetrahydroxy-13,31-dimethyl-33-[(2-methylbutanoyl)oxy]-27-oxo-17-pentyl-30-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-6-yl}methyl 3-hydroxy-2-methylbutanoate)

3D SDF for NP0201042 ({4,5,11,12-tetrahydroxy-13,31-dimethyl-33-[(2-methylbutanoyl)oxy]-27-oxo-17-pentyl-30-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-6-yl}methyl 3-hydroxy-2-methylbutanoate)

3D-SDF for NP0201042 ({4,5,11,12-tetrahydroxy-13,31-dimethyl-33-[(2-methylbutanoyl)oxy]-27-oxo-17-pentyl-30-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-6-yl}methyl 3-hydroxy-2-methylbutanoate)

PDB for NP0201042 ({4,5,11,12-tetrahydroxy-13,31-dimethyl-33-[(2-methylbutanoyl)oxy]-27-oxo-17-pentyl-30-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-6-yl}methyl 3-hydroxy-2-methylbutanoate)

3D PDB for NP0201042 ({4,5,11,12-tetrahydroxy-13,31-dimethyl-33-[(2-methylbutanoyl)oxy]-27-oxo-17-pentyl-30-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-6-yl}methyl 3-hydroxy-2-methylbutanoate)

SMILES for NP0201042 ({4,5,11,12-tetrahydroxy-13,31-dimethyl-33-[(2-methylbutanoyl)oxy]-27-oxo-17-pentyl-30-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-6-yl}methyl 3-hydroxy-2-methylbutanoate)

INCHI for NP0201042 ({4,5,11,12-tetrahydroxy-13,31-dimethyl-33-[(2-methylbutanoyl)oxy]-27-oxo-17-pentyl-30-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-6-yl}methyl 3-hydroxy-2-methylbutanoate)

Structure for NP0201042 ({4,5,11,12-tetrahydroxy-13,31-dimethyl-33-[(2-methylbutanoyl)oxy]-27-oxo-17-pentyl-30-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-6-yl}methyl 3-hydroxy-2-methylbutanoate)

3D Structure for NP0201042 ({4,5,11,12-tetrahydroxy-13,31-dimethyl-33-[(2-methylbutanoyl)oxy]-27-oxo-17-pentyl-30-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-6-yl}methyl 3-hydroxy-2-methylbutanoate)