NP-MRD: Showing NP-Card for microtropin A (NP0042053)

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Record Information

Version

2.0

Created at

2021-06-20 23:48:41 UTC

Updated at

2021-06-30 00:16:55 UTC

NP-MRD ID

NP0042053

Secondary Accession Numbers

None

Natural Product Identification

Common Name

microtropin A

Provided By

JEOL Database JEOL Logo

Description

Microtropin A 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. microtropin A is found in Microtropis japonica (Celastraceae). microtropin A was first documented in 2013 (Uemura, Y., et al.). Based on a literature review very few articles have been published on Microtropin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101483D          

 56 56  0  0  0  0            999 V2000
   -1.6686   -1.0805    3.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055    0.3338    4.2745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5277    1.4313    3.3578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0863    1.2961    3.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    1.3164    1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941    0.8721    1.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595    1.7315    1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195    1.3843   -0.3410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2212   -0.1171   -0.6179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4387   -0.3299   -2.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -1.7039   -2.3906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5856   -1.8583   -3.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072   -1.4894   -4.2320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7516   -0.9901   -5.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801   -2.6831   -4.0914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4877   -3.8932   -4.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608   -2.2676   -4.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3474   -1.9367   -4.6292 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344   -2.2603   -2.0979 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1232   -3.6566   -2.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   -2.0751   -0.6187 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7017   -2.4786   -0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -0.6124   -0.1981 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3935   -0.5289    1.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    2.8656    3.8676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2842    3.1843    4.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954    3.0938    5.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -1.3378    2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -1.1998    3.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -1.8044    4.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012    0.3656    4.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821    0.5112    5.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410    0.6774    2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246    1.7105   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282    1.9666   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792   -0.6761   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282   -2.2830   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -0.6450   -3.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1462   -4.7431   -4.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608   -4.2090   -4.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -3.6866   -6.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892   -1.7499   -2.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278   -3.7198   -3.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -2.7253   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -3.3483   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -0.0018   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -1.0392    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    3.5935    3.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878    4.2272    4.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008    3.0399    3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    2.5763    4.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180    2.6843    4.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
 15 17  1  0  0  0  0
  3  2  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  3  0  0  0  0
  2  1  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
 25  3  1  0  0  0  0
 25 27  1  0  0  0  0
 12 13  1  0  0  0  0
 26 25  1  0  0  0  0
 13 15  1  0  0  0  0
  3  4  1  6  0  0  0
 13 14  1  0  0  0  0
 11 19  1  0  0  0  0
 19 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
 21 22  1  0  0  0  0
 19 20  1  0  0  0  0
  8  7  1  0  0  0  0
 11 12  1  0  0  0  0
  9  8  1  0  0  0  0
 26 53  1  0  0  0  0
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 25 52  1  6  0  0  0
 27 56  1  0  0  0  0
  4 33  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 13 38  1  1  0  0  0
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 14 39  1  0  0  0  0
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 11 37  1  1  0  0  0
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 21 48  1  1  0  0  0
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 20 47  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  1  0  0  0
M  END

     RDKit          3D

 56 56  0  0  0  0  0  0  0  0999 V2000
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   -2.1055    0.3338    4.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277    1.4313    3.3578 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.1595    1.7315    1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195    1.3843   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212   -0.1171   -0.6179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4387   -0.3299   -2.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -1.7039   -2.3906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5856   -1.8583   -3.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7516   -0.9901   -5.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0344   -2.2603   -2.0979 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.2842    3.1843    4.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0874   -0.1184   -5.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1278   -3.7198   -3.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
  5  7  1  0
  5  6  2  0
 25  3  1  0
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 12 13  1  0
 26 25  1  0
 13 15  1  0
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 19 21  1  0
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  9 10  1  0
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 21 22  1  0
 19 20  1  0
  8  7  1  0
 11 12  1  0
  9  8  1  0
 26 53  1  0
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 26 55  1  0
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  4 33  1  0
  2 31  1  0
  2 32  1  0
  1 28  1  0
  1 29  1  0
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 13 38  1  1
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  9 36  1  1
M  END


  Mrv1652306212101483D          

 56 56  0  0  0  0            999 V2000
   -1.6686   -1.0805    3.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055    0.3338    4.2745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5277    1.4313    3.3578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0863    1.2961    3.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    1.3164    1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941    0.8721    1.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595    1.7315    1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195    1.3843   -0.3410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2212   -0.1171   -0.6179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4387   -0.3299   -2.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3474   -1.9367   -4.6292 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1232   -3.6566   -2.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   -2.0751   -0.6187 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7017   -2.4786   -0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -0.6124   -0.1981 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3935   -0.5289    1.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    2.8656    3.8676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2842    3.1843    4.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954    3.0938    5.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -1.3378    2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -1.1998    3.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -1.8044    4.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012    0.3656    4.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821    0.5112    5.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410    0.6774    2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246    1.7105   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282    1.9666   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792   -0.6761   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282   -2.2830   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -0.6450   -3.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -0.1184   -5.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -1.7435   -6.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090   -0.6966   -6.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8570   -3.0198   -3.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462   -4.7431   -4.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608   -4.2090   -4.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -3.6866   -6.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892   -1.7499   -2.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278   -3.7198   -3.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -2.7253   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -3.3483   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -0.0018   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -1.0392    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    3.5935    3.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878    4.2272    4.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008    3.0399    3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    2.5763    4.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180    2.6843    4.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
 15 17  1  0  0  0  0
  3  2  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  3  0  0  0  0
  2  1  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
 25  3  1  0  0  0  0
 25 27  1  0  0  0  0
 12 13  1  0  0  0  0
 26 25  1  0  0  0  0
 13 15  1  0  0  0  0
  3  4  1  6  0  0  0
 13 14  1  0  0  0  0
 11 19  1  0  0  0  0
 19 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
 21 22  1  0  0  0  0
 19 20  1  0  0  0  0
  8  7  1  0  0  0  0
 11 12  1  0  0  0  0
  9  8  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 25 52  1  6  0  0  0
 27 56  1  0  0  0  0
  4 33  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 13 38  1  1  0  0  0
 15 42  1  1  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 11 37  1  1  0  0  0
 23 50  1  6  0  0  0
 24 51  1  0  0  0  0
 21 48  1  1  0  0  0
 22 49  1  0  0  0  0
 19 46  1  6  0  0  0
 20 47  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0042053

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@](O[H])(C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]([H])(C([H])([H])[H])[C@@]([H])(C#N)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H29NO9/c1-5-17(24,10(4)19)16(23)25-7-11-12(20)13(21)14(22)15(27-11)26-9(3)8(2)6-18/h8-15,19-22,24H,5,7H2,1-4H3/t8-,9+,10-,11-,12-,13+,14-,15-,17+/m1/s1

> <INCHI_KEY>
ZPCZUCCAEZBWFU-RPVXCLAVSA-N

> <FORMULA>
C17H29NO9

> <MOLECULAR_WEIGHT>
391.417

> <EXACT_MASS>
391.184231518

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.46788062705318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(1R,2S)-1-cyano-1-methylpropan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-1.0393115543333336

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.27898101227708

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.418303109340112

> <JCHEM_PKA_STRONGEST_BASIC>
-3.233388193915747

> <JCHEM_POLAR_SURFACE_AREA>
169.7

> <JCHEM_REFRACTIVITY>
89.97860000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(1R,2S)-1-cyano-1-methylpropan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 56  0  0  0  0  0  0  0  0999 V2000
   -1.6686   -1.0805    3.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055    0.3338    4.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277    1.4313    3.3578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0863    1.2961    3.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    1.3164    1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941    0.8721    1.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595    1.7315    1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195    1.3843   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212   -0.1171   -0.6179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4387   -0.3299   -2.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -1.7039   -2.3906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5856   -1.8583   -3.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072   -1.4894   -4.2320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7516   -0.9901   -5.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801   -2.6831   -4.0914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4877   -3.8932   -4.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608   -2.2676   -4.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3474   -1.9367   -4.6292 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344   -2.2603   -2.0979 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1232   -3.6566   -2.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   -2.0751   -0.6187 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7017   -2.4786   -0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -0.6124   -0.1981 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3935   -0.5289    1.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    2.8656    3.8676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2842    3.1843    4.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954    3.0938    5.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -1.3378    2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -1.1998    3.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -1.8044    4.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012    0.3656    4.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821    0.5112    5.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410    0.6774    2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246    1.7105   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282    1.9666   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792   -0.6761   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282   -2.2830   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -0.6450   -3.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -0.1184   -5.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -1.7435   -6.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090   -0.6966   -6.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8570   -3.0198   -3.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462   -4.7431   -4.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608   -4.2090   -4.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -3.6866   -6.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892   -1.7499   -2.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278   -3.7198   -3.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -2.7253   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -3.3483   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -0.0018   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -1.0392    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    3.5935    3.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878    4.2272    4.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008    3.0399    3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    2.5763    4.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180    2.6843    4.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0
 15 17  1  0
  3  2  1  0
 15 16  1  0
 17 18  3  0
  2  1  1  0
  5  7  1  0
  5  6  2  0
 25  3  1  0
 25 27  1  0
 12 13  1  0
 26 25  1  0
 13 15  1  0
  3  4  1  6
 13 14  1  0
 11 19  1  0
 19 21  1  0
 21 23  1  0
 23  9  1  0
  9 10  1  0
 10 11  1  0
 23 24  1  0
 21 22  1  0
 19 20  1  0
  8  7  1  0
 11 12  1  0
  9  8  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
 25 52  1  6
 27 56  1  0
  4 33  1  0
  2 31  1  0
  2 32  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 13 38  1  1
 15 42  1  1
 14 39  1  0
 14 40  1  0
 14 41  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 11 37  1  1
 23 50  1  6
 24 51  1  0
 21 48  1  1
 22 49  1  0
 19 46  1  6
 20 47  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  1
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.669  -1.081   3.902  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.106   0.334   4.274  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.528   1.431   3.358  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.086   1.296   3.376  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.093   1.316   1.926  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.194   0.872   1.629  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.159   1.732   1.022  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.420   1.384  -0.341  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.221  -0.117  -0.618  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.439  -0.330  -2.023  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.370  -1.704  -2.391  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.586  -1.858  -3.799  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.907  -1.489  -4.232  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.752  -0.990  -5.670  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.880  -2.683  -4.091  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.488  -3.893  -4.941  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.261  -2.268  -4.394  0.00  0.00           C+0
HETATM   18  N   UNK     0      -6.347  -1.937  -4.629  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.034  -2.260  -2.098  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.123  -3.657  -2.420  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.353  -2.075  -0.619  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.702  -2.479  -0.337  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.178  -0.612  -0.198  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.394  -0.529   1.220  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.819   2.866   3.868  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.284   3.184   4.130  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.095   3.094   5.089  0.00  0.00           O+0
HETATM   28  H   UNK     0      -1.967  -1.338   2.881  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.584  -1.200   3.986  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.135  -1.804   4.578  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.201   0.366   4.269  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.782   0.511   5.308  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.141   0.677   2.645  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.425   1.710  -0.638  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.728   1.967  -0.962  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.979  -0.676  -0.055  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.128  -2.283  -1.850  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.273  -0.645  -3.633  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.087  -0.118  -5.690  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.281  -1.744  -6.310  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.709  -0.697  -6.110  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.857  -3.020  -3.048  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.146  -4.743  -4.727  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.461  -4.209  -4.731  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.572  -3.687  -6.014  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.789  -1.750  -2.709  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.128  -3.720  -3.364  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.283  -2.725  -0.004  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.808  -3.348  -0.775  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.954  -0.002  -0.677  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.221  -1.039   1.367  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.425   3.594   3.147  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.388   4.227   4.451  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.901   3.040   3.239  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.687   2.576   4.947  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.218   2.684   4.937  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1   31   32                                             
CONECT    3    5    2   25    4                                             
CONECT    4    3   33                                                       
CONECT    5    3    7    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   34   35                                             
CONECT    9   23   10    8   36                                             
CONECT   10    9   11                                                       
CONECT   11   19   10   12   37                                             
CONECT   12   13   11                                                       
CONECT   13   12   15   14   38                                             
CONECT   14   13   39   40   41                                             
CONECT   15   17   16   13   42                                             
CONECT   16   15   43   44   45                                             
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   11   21   20   46                                             
CONECT   20   19   47                                                       
CONECT   21   19   23   22   48                                             
CONECT   22   21   49                                                       
CONECT   23   21    9   24   50                                             
CONECT   24   23   51                                                       
CONECT   25    3   27   26   52                                             
CONECT   26   25   53   54   55                                             
CONECT   27   25   56                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    2                                                            
CONECT   32    2                                                            
CONECT   33    4                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   11                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   16                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   25                                                            
CONECT   53   26                                                            
CONECT   54   26                                                            
CONECT   55   26                                                            
CONECT   56   27                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  112    0
END

RDKit          3D

56 56  0  0  0  0  0  0  0  0999 V2000
   -1.6686   -1.0805    3.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055    0.3338    4.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277    1.4313    3.3578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0863    1.2961    3.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    1.3164    1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941    0.8721    1.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595    1.7315    1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195    1.3843   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212   -0.1171   -0.6179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4387   -0.3299   -2.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -1.7039   -2.3906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5856   -1.8583   -3.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072   -1.4894   -4.2320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7516   -0.9901   -5.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801   -2.6831   -4.0914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4877   -3.8932   -4.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608   -2.2676   -4.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3474   -1.9367   -4.6292 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344   -2.2603   -2.0979 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1232   -3.6566   -2.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   -2.0751   -0.6187 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7017   -2.4786   -0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -0.6124   -0.1981 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3935   -0.5289    1.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    2.8656    3.8676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2842    3.1843    4.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954    3.0938    5.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -1.3378    2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -1.1998    3.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -1.8044    4.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012    0.3656    4.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821    0.5112    5.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410    0.6774    2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246    1.7105   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282    1.9666   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792   -0.6761   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282   -2.2830   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -0.6450   -3.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -0.1184   -5.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -1.7435   -6.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090   -0.6966   -6.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8570   -3.0198   -3.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462   -4.7431   -4.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608   -4.2090   -4.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -3.6866   -6.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892   -1.7499   -2.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278   -3.7198   -3.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -2.7253   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -3.3483   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -0.0018   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -1.0392    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    3.5935    3.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878    4.2272    4.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008    3.0399    3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    2.5763    4.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180    2.6843    4.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0
 15 17  1  0
  3  2  1  0
 15 16  1  0
 17 18  3  0
  2  1  1  0
  5  7  1  0
  5  6  2  0
 25  3  1  0
 25 27  1  0
 12 13  1  0
 26 25  1  0
 13 15  1  0
  3  4  1  6
 13 14  1  0
 11 19  1  0
 19 21  1  0
 21 23  1  0
 23  9  1  0
  9 10  1  0
 10 11  1  0
 23 24  1  0
 21 22  1  0
 19 20  1  0
  8  7  1  0
 11 12  1  0
  9  8  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
 25 52  1  6
 27 56  1  0
  4 33  1  0
  2 31  1  0
  2 32  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 13 38  1  1
 15 42  1  1
 14 39  1  0
 14 40  1  0
 14 41  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 11 37  1  1
 23 50  1  6
 24 51  1  0
 21 48  1  1
 22 49  1  0
 19 46  1  6
 20 47  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₉NO₉

Average Mass

391.4170 Da

Monoisotopic Mass

391.18423 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-6-{[(1R,2S)-1-cyano-1-methylpropan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate

Traditional Name

[(2R,3S,4S,5R,6R)-6-{[(1R,2S)-1-cyano-1-methylpropan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C([H])([H])[H])[C@](O[H])(C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]([H])(C([H])([H])[H])[C@@]([H])(C#N)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C17H29NO9/c1-5-17(24,10(4)19)16(23)25-7-11-12(20)13(21)14(22)15(27-11)26-9(3)8(2)6-18/h8-15,19-22,24H,5,7H2,1-4H3/t8-,9+,10-,11-,12-,13+,14-,15-,17+/m1/s1

InChI Key

ZPCZUCCAEZBWFU-RPVXCLAVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Microtropis japonica (Celastraceae)	JEOL database	Uemura, Y., et al, Phytochemistry 87, 140 (2013)

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

Saccharolipid
Cyanogenic glycoside
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acid ester
Fatty acyl
Hydroxy acid
Monosaccharide
Oxane
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Acetal
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Carbonitrile
Nitrile
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.31	ALOGPS
logP	-1	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	11.42	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	169.7 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	89.98 m³·mol⁻¹	ChemAxon
Polarizability	39.47 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

102448004

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Uemura, Y., et al. (2013). Uemura, Y., et al, Phytochemistry 87, 140 (2013) . Phytochem..

Showing NP-Card for microtropin A (NP0042053)

MOL for NP0042053 (microtropin A)

3D MOL for NP0042053 (microtropin A)

3D SDF for NP0042053 (microtropin A)

3D-SDF for NP0042053 (microtropin A)

PDB for NP0042053 (microtropin A)

3D PDB for NP0042053 (microtropin A)

SMILES for NP0042053 (microtropin A)

INCHI for NP0042053 (microtropin A)

Structure for NP0042053 (microtropin A)

3D Structure for NP0042053 (microtropin A)