NP-MRD: Showing NP-Card for crenulatoside B (NP0031609)

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Record Information

Version

2.0

Created at

2021-06-19 22:38:28 UTC

Updated at

2021-06-30 00:00:17 UTC

NP-MRD ID

NP0031609

Secondary Accession Numbers

None

Natural Product Identification

Common Name

crenulatoside B

Provided By

JEOL Database JEOL Logo

Description

Crenulatoside B belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. crenulatoside B is found in Guioa crenulata and Guloa crenulata. crenulatoside B was first documented in 2005 (Magid, A. A., et al.). Based on a literature review very few articles have been published on Crenulatoside B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100383D          

 88 89  0  0  0  0            999 V2000
    5.1308   -0.5105   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590   -0.7800   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504   -0.8620   -1.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096   -0.9654    0.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -1.3559    1.2748 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6716   -1.0471    2.7783 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7495    0.3679    3.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -1.6411    3.5402 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6650   -1.5294    5.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775   -3.0291    3.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -3.2720    1.8440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1009   -2.5720    1.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229   -3.2286    1.7403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4963   -2.3993    1.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4055   -2.3591   -0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3903   -1.5054   -0.8064 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.0621   -0.7771   -2.6442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3079    0.7044   -2.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703    1.5103   -3.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149    1.0089   -5.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    3.0166   -3.5863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6714    3.6969   -2.2070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2524    3.8438   -1.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312    3.4915   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    2.8682    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    3.7598   -0.2338 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6015    2.5000   -0.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0393    2.8009   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    3.0867   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274    3.3636   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672    3.1867   -2.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7943   -2.0641   -0.5170 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.1388    2.6745   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7212    4.3879   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    3.2474    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199    4.1623   -2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308    3.0848   -2.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9272   -3.0420   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9341   -3.2124    3.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -3.0404   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622   -3.7728    2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 35  1  0  0  0  0
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 15 16  1  0  0  0  0
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 13 12  1  0  0  0  0
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M  END

     RDKit          3D

 88 89  0  0  0  0  0  0  0  0999 V2000
    5.1308   -0.5105   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0853    3.5125   -4.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    3.2279   -3.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    3.1861   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762    4.7128   -2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    4.3101   -2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358    1.8540    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711    3.4603    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729    2.8021    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252    4.2005    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    4.5220   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068    2.0510   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    1.7355    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    2.7790    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388    2.6745   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7212    4.3879   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    3.2474    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199    4.1623   -2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308    3.0848   -2.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4555    2.4088   -2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9272   -3.0420   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518   -1.0308   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0535   -1.2003    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8927   -2.3939    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9177   -4.0421    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9341   -3.2124    3.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -3.0404   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622   -3.7728    2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 35  1  0
 35 37  1  0
 37 14  1  0
 14 15  1  0
 15 16  1  0
 37 38  1  0
 35 36  1  0
 33 34  1  0
 13 12  1  0
  5  4  1  0
 21 20  1  0
 17 18  1  0
 18 19  1  0
 20 19  2  0
 11 12  1  0
  2  1  1  0
  2  3  2  0
  6  5  1  0
 20 22  1  0
 24 23  1  0
 23 22  1  0
 24 25  2  0
  5 39  1  0
 39 11  1  0
 11 10  1  0
 10  8  1  0
  8  6  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 25 26  1  0
 30 31  1  0
 16 33  1  0
 30 32  1  0
  4  2  1  0
  6  7  1  0
  8  9  1  0
 39 40  1  0
 16 17  1  0
 14 13  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 40 88  1  0
  7 46  1  0
  6 45  1  1
 11 51  1  1
  9 48  1  0
  9 49  1  0
  9 50  1  0
  8 47  1  6
 39 87  1  6
  5 44  1  6
 16 55  1  1
 37 85  1  6
 38 86  1  0
 35 83  1  1
 36 84  1  0
 33 81  1  6
 34 82  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  1
 21 59  1  0
 21 60  1  0
 21 61  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 23 64  1  0
 23 65  1  0
 22 62  1  0
 22 63  1  0
 24 66  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
M  END


  Mrv1652306202100383D          

 88 89  0  0  0  0            999 V2000
    5.1308   -0.5105   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590   -0.7800   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504   -0.8620   -1.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096   -0.9654    0.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -1.3559    1.2748 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6716   -1.0471    2.7783 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7495    0.3679    3.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -1.6411    3.5402 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6650   -1.5294    5.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775   -3.0291    3.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -3.2720    1.8440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1009   -2.5720    1.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229   -3.2286    1.7403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4963   -2.3993    1.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4055   -2.3591   -0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3903   -1.5054   -0.8064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2501   -1.4492   -2.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621   -0.7771   -2.6442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3079    0.7044   -2.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703    1.5103   -3.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149    1.0089   -5.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    3.0166   -3.5863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6714    3.6969   -2.2070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2524    3.8438   -1.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312    3.4915   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    2.8682    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    3.7598   -0.2338 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6015    2.5000   -0.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0393    2.8009   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    3.0867   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274    3.3636   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672    3.1867   -2.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7943   -2.0641   -0.5170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8213   -1.2092   -1.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864   -2.1925    0.9924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2347   -2.8390    1.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456   -2.9962    1.6245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9955   -2.9819    3.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -2.8514    1.0458 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4243   -3.6440    1.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6871   -1.4481   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -0.0601   -2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6574    0.1931   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -0.7452    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066   -1.4724    3.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758    0.8024    2.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583   -1.0854    3.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -0.4883    5.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083   -1.9647    5.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491   -2.0902    5.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084   -4.3542    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3744   -3.3174    2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3855   -1.3758    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2120   -1.0187   -1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245    1.1449   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205   -0.0801   -5.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601    1.3593   -5.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    1.3889   -5.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853    3.5125   -4.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    3.2279   -3.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    3.1861   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762    4.7128   -2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    4.3101   -2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358    1.8540    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711    3.4603    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729    2.8021    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252    4.2005    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    4.5220   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068    2.0510   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    1.7355    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    2.7790    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388    2.6745   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7212    4.3879   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    3.2474    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199    4.1623   -2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308    3.0848   -2.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4555    2.4088   -2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9272   -3.0420   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518   -1.0308   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0535   -1.2003    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8927   -2.3939    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9177   -4.0421    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9341   -3.2124    3.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -3.0404   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622   -3.7728    2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 35  1  0  0  0  0
 35 37  1  0  0  0  0
 37 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 37 38  1  0  0  0  0
 35 36  1  0  0  0  0
 33 34  1  0  0  0  0
 13 12  1  0  0  0  0
  5  4  1  0  0  0  0
 21 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  2  0  0  0  0
 11 12  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  6  5  1  0  0  0  0
 20 22  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 24 25  2  0  0  0  0
  5 39  1  0  0  0  0
 39 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  8  1  0  0  0  0
  8  6  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  3  0  0  0
 25 26  1  0  0  0  0
 30 31  1  0  0  0  0
 16 33  1  0  0  0  0
 30 32  1  0  0  0  0
  4  2  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 39 40  1  0  0  0  0
 16 17  1  0  0  0  0
 14 13  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 40 88  1  0  0  0  0
  7 46  1  0  0  0  0
  6 45  1  1  0  0  0
 11 51  1  1  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  8 47  1  6  0  0  0
 39 87  1  6  0  0  0
  5 44  1  6  0  0  0
 16 55  1  1  0  0  0
 37 85  1  6  0  0  0
 38 86  1  0  0  0  0
 35 83  1  1  0  0  0
 36 84  1  0  0  0  0
 33 81  1  6  0  0  0
 34 82  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 54  1  1  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 24 66  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031609

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(OC([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O11/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-36-28-25(34)24(33)23(32)21(40-28)15-37-29-26(35)27(39-20(6)30)22(31)19(5)38-29/h9,11,13,19,21-29,31-35H,7-8,10,12,14-15H2,1-6H3/b17-11+,18-13+/t19-,21+,22-,23+,24-,25+,26+,27+,28+,29+/m0/s1

> <INCHI_KEY>
FZPLUINJUOSTJH-QTAXWOTGSA-N

> <FORMULA>
C29H48O11

> <MOLECULAR_WEIGHT>
572.692

> <EXACT_MASS>
572.319662366

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
61.26489236338638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}oxan-2-yl]methoxy}oxan-4-yl acetate

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
2.108461656666667

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.464860425338767

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.940068256418328

> <JCHEM_PKA_STRONGEST_BASIC>
-3.626967787327584

> <JCHEM_POLAR_SURFACE_AREA>
164.37

> <JCHEM_REFRACTIVITY>
147.41910000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}oxan-2-yl]methoxy}oxan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 89  0  0  0  0  0  0  0  0999 V2000
    5.1308   -0.5105   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590   -0.7800   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504   -0.8620   -1.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096   -0.9654    0.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -1.3559    1.2748 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6716   -1.0471    2.7783 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7495    0.3679    3.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -1.6411    3.5402 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6650   -1.5294    5.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775   -3.0291    3.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -3.2720    1.8440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1009   -2.5720    1.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229   -3.2286    1.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963   -2.3993    1.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4055   -2.3591   -0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3903   -1.5054   -0.8064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2501   -1.4492   -2.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621   -0.7771   -2.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079    0.7044   -2.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703    1.5103   -3.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149    1.0089   -5.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    3.0166   -3.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714    3.6969   -2.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524    3.8438   -1.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312    3.4915   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    2.8682    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    3.7598   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015    2.5000   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393    2.8009   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    3.0867   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274    3.3636   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672    3.1867   -2.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7943   -2.0641   -0.5170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8213   -1.2092   -1.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864   -2.1925    0.9924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2347   -2.8390    1.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456   -2.9962    1.6245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9955   -2.9819    3.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -2.8514    1.0458 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4243   -3.6440    1.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6871   -1.4481   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -0.0601   -2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6574    0.1931   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -0.7452    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066   -1.4724    3.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758    0.8024    2.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583   -1.0854    3.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -0.4883    5.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083   -1.9647    5.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491   -2.0902    5.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084   -4.3542    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3744   -3.3174    2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322   -4.2271    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855   -1.3758    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040   -0.4909   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028   -1.1535   -3.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120   -1.0187   -1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245    1.1449   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205   -0.0801   -5.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601    1.3593   -5.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    1.3889   -5.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853    3.5125   -4.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    3.2279   -3.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    3.1861   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762    4.7128   -2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    4.3101   -2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358    1.8540    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711    3.4603    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729    2.8021    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252    4.2005    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    4.5220   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068    2.0510   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    1.7355    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    2.7790    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388    2.6745   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7212    4.3879   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    3.2474    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199    4.1623   -2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308    3.0848   -2.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4555    2.4088   -2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9272   -3.0420   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518   -1.0308   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0535   -1.2003    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8927   -2.3939    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9177   -4.0421    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9341   -3.2124    3.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -3.0404   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622   -3.7728    2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 35  1  0
 35 37  1  0
 37 14  1  0
 14 15  1  0
 15 16  1  0
 37 38  1  0
 35 36  1  0
 33 34  1  0
 13 12  1  0
  5  4  1  0
 21 20  1  0
 17 18  1  0
 18 19  1  0
 20 19  2  0
 11 12  1  0
  2  1  1  0
  2  3  2  0
  6  5  1  0
 20 22  1  0
 24 23  1  0
 23 22  1  0
 24 25  2  0
  5 39  1  0
 39 11  1  0
 11 10  1  0
 10  8  1  0
  8  6  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 25 26  1  0
 30 31  1  0
 16 33  1  0
 30 32  1  0
  4  2  1  0
  6  7  1  0
  8  9  1  0
 39 40  1  0
 16 17  1  0
 14 13  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 40 88  1  0
  7 46  1  0
  6 45  1  1
 11 51  1  1
  9 48  1  0
  9 49  1  0
  9 50  1  0
  8 47  1  6
 39 87  1  6
  5 44  1  6
 16 55  1  1
 37 85  1  6
 38 86  1  0
 35 83  1  1
 36 84  1  0
 33 81  1  6
 34 82  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  1
 21 59  1  0
 21 60  1  0
 21 61  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 23 64  1  0
 23 65  1  0
 22 62  1  0
 22 63  1  0
 24 66  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       5.131  -0.510  -1.232  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.759  -0.780  -0.697  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.750  -0.862  -1.384  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.810  -0.965   0.649  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.566  -1.356   1.275  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.672  -1.047   2.778  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.749   0.368   3.005  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.472  -1.641   3.540  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.665  -1.529   5.050  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.278  -3.029   3.238  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.044  -3.272   1.844  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.101  -2.572   1.375  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.323  -3.229   1.740  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.496  -2.399   1.204  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.406  -2.359  -0.233  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.390  -1.505  -0.806  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.250  -1.449  -2.228  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.062  -0.777  -2.644  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.308   0.704  -2.655  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.570   1.510  -3.703  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.715   1.009  -5.119  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.780   3.017  -3.586  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.671   3.697  -2.207  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.252   3.844  -1.720  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.731   3.491  -0.526  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.499   2.868   0.608  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.735   3.760  -0.234  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.601   2.500  -0.339  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.039   2.801  -0.008  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.031   3.087  -0.874  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.427   3.364  -0.382  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.867   3.187  -2.366  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.794  -2.064  -0.517  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.821  -1.209  -1.044  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.986  -2.192   0.992  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.235  -2.839   1.288  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.846  -2.996   1.625  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.995  -2.982   3.045  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.290  -2.851   1.046  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.424  -3.644   1.448  0.00  0.00           O+0
HETATM   41  H   UNK     0       5.687  -1.448  -1.302  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.050  -0.060  -2.225  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.657   0.193  -0.583  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.755  -0.745   0.855  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.607  -1.472   3.163  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.076   0.802   2.455  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.558  -1.085   3.291  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.774  -0.488   5.368  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.808  -1.965   5.576  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.549  -2.090   5.373  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.908  -4.354   1.727  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.374  -3.317   2.831  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.332  -4.227   1.288  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.385  -1.376   1.587  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.304  -0.491  -0.397  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.803  -1.153  -3.637  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.212  -1.019  -1.995  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.224   1.145  -1.667  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.720  -0.080  -5.200  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.660   1.359  -5.548  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.895   1.389  -5.737  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.085   3.513  -4.278  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.790   3.228  -3.963  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.320   3.186  -1.491  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.076   4.713  -2.306  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.587   4.310  -2.447  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.136   1.854   0.801  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.371   3.460   1.520  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.573   2.802   0.422  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.825   4.200   0.768  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.122   4.522  -0.924  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.507   2.051  -1.334  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.248   1.736   0.363  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.271   2.779   1.057  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.139   2.675  -0.848  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.721   4.388  -0.633  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.516   3.247   0.703  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.220   4.162  -2.718  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.831   3.085  -2.697  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.455   2.409  -2.863  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.927  -3.042  -0.996  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.552  -1.031  -1.969  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.053  -1.200   1.456  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.893  -2.394   0.715  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.918  -4.042   1.300  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.934  -3.212   3.206  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.136  -3.040  -0.021  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.362  -3.773   2.414  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   39   44                                             
CONECT    6    5    8    7   45                                             
CONECT    7    6   46                                                       
CONECT    8   10    6    9   47                                             
CONECT    9    8   48   49   50                                             
CONECT   10   11    8                                                       
CONECT   11   12   39   10   51                                             
CONECT   12   13   11                                                       
CONECT   13   12   14   52   53                                             
CONECT   14   37   15   13   54                                             
CONECT   15   14   16                                                       
CONECT   16   15   33   17   55                                             
CONECT   17   18   16                                                       
CONECT   18   17   19   56   57                                             
CONECT   19   18   20   58                                                  
CONECT   20   21   19   22                                                  
CONECT   21   20   59   60   61                                             
CONECT   22   20   23   62   63                                             
CONECT   23   24   22   64   65                                             
CONECT   24   23   25   66                                                  
CONECT   25   24   27   26                                                  
CONECT   26   25   67   68   69                                             
CONECT   27   25   28   70   71                                             
CONECT   28   27   29   72   73                                             
CONECT   29   28   30   74                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   75   76   77                                             
CONECT   32   30   78   79   80                                             
CONECT   33   35   34   16   81                                             
CONECT   34   33   82                                                       
CONECT   35   33   37   36   83                                             
CONECT   36   35   84                                                       
CONECT   37   35   14   38   85                                             
CONECT   38   37   86                                                       
CONECT   39    5   11   40   87                                             
CONECT   40   39   88                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   11                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   16                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  178    0
END

RDKit          3D

88 89  0  0  0  0  0  0  0  0999 V2000
    5.1308   -0.5105   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590   -0.7800   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₈O₁₁

Average Mass

572.6920 Da

Monoisotopic Mass

572.31966 Da

IUPAC Name

(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}oxan-2-yl]methoxy}oxan-4-yl acetate

Traditional Name

(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}oxan-2-yl]methoxy}oxan-4-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(OC([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C29H48O11/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-36-28-25(34)24(33)23(32)21(40-28)15-37-29-26(35)27(39-20(6)30)22(31)19(5)38-29/h9,11,13,19,21-29,31-35H,7-8,10,12,14-15H2,1-6H3/b17-11+,18-13+/t19-,21+,22-,23+,24-,25+,26+,27+,28+,29+/m0/s1

InChI Key

FZPLUINJUOSTJH-QTAXWOTGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Guioa crenulata	JEOL database	Magid, A. A., et al, Phytochemistry 66, 2714 (2005)
Guloa crenulata	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Farsesane sesquiterpenoid
Sesquiterpenoid
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen 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	2.12	ALOGPS
logP	2.11	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	164.37 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	147.42 m³·mol⁻¹	ChemAxon
Polarizability	61.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10182439

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21574491

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Magid, A. A., et al. (2005). Magid, A. A., et al, Phytochemistry 66, 2714 (2005) . Phytochem..

Showing NP-Card for crenulatoside B (NP0031609)

MOL for NP0031609 (crenulatoside B)

3D MOL for NP0031609 (crenulatoside B)

3D SDF for NP0031609 (crenulatoside B)

3D-SDF for NP0031609 (crenulatoside B)

PDB for NP0031609 (crenulatoside B)

3D PDB for NP0031609 (crenulatoside B)

SMILES for NP0031609 (crenulatoside B)

INCHI for NP0031609 (crenulatoside B)

Structure for NP0031609 (crenulatoside B)

3D Structure for NP0031609 (crenulatoside B)