NP-MRD: Showing NP-Card for 5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl 2-[4,10-dihydroxy-8-(3-hydroxypentan-2-yl)-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate (NP0142269)

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Record Information

Version

2.0

Created at

2022-09-01 20:46:20 UTC

Updated at

2022-09-01 20:46:20 UTC

NP-MRD ID

NP0142269

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl 2-[4,10-dihydroxy-8-(3-hydroxypentan-2-yl)-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate

Description

5-[(4,5-Dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl 2-[4,10-dihydroxy-8-(3-hydroxypentan-2-yl)-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]Undecan-2-yl]propanoate belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl 2-[4,10-dihydroxy-8-(3-hydroxypentan-2-yl)-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate is found in Reticularia lycoperdon. 5-[(4,5-Dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl 2-[4,10-dihydroxy-8-(3-hydroxypentan-2-yl)-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]Undecan-2-yl]propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241517272D          

 47 50  0  0  0  0            999 V2000
   -2.1730    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3642    4.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2827    5.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 17 35  1  0  0  0  0
 11 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  9 40  1  0  0  0  0
 40 41  1  0  0  0  0
  9 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  7 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
   -8.6747    4.0438   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7479    2.8199   -0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6744    2.9164    0.3937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0624    4.1756    0.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6256    1.8806    0.3519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9855    1.9744   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7196    0.5818    0.9658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5286   -0.1001    0.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743   -1.2129    0.0101 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.4800    0.4419    1.2037 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.4605   -0.2243    0.2495 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.6347    0.6026    0.1408 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5330    0.4737   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5617    1.5917   -1.0996 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4975    1.4022   -2.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9171    2.8202   -1.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2832    1.6231    0.2221 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0025    2.8391    0.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2977    1.6491    1.3361 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5323    0.4506    2.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9619    1.7120    0.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296   -1.0939   -0.7730 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8593   -2.5394   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962   -0.7454   -1.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9654   -2.7896   -0.1122 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.8504   -2.0260    2.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5906   -1.4199   -0.9801 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.1047    4.9677   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9187   -1.0183   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1190   -0.8563    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0005    0.7719    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    2.6779    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
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  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  6
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 21 33  1  0
 33 34  1  0
 33 35  1  0
 11 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
  9 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46  7  1  0
 40  9  1  0
 35 17  1  0
 32 23  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  1
  4 54  1  0
  5 55  1  1
  6 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  1
 11 60  1  1
 12 61  1  6
 13 62  1  0
 13 63  1  0
 13 64  1  0
 17 65  1  1
 18 66  1  0
 18 67  1  0
 19 68  1  1
 20 69  1  0
 21 70  1  1
 23 71  1  1
 24 72  1  0
 24 73  1  0
 26 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 28 78  1  1
 29 79  1  0
 30 80  1  1
 31 81  1  0
 31 82  1  0
 31 83  1  0
 33 84  1  6
 34 85  1  0
 34 86  1  0
 34 87  1  0
 36 88  1  1
 37 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  6
 39 93  1  0
 40 94  1  1
 41 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  6
 43 99  1  0
 43100  1  0
 43101  1  0
 44102  1  1
 45103  1  0
 46104  1  1
 47105  1  0
 47106  1  0
 47107  1  0
M  END


  Mrv1533004241517272D          

 47 50  0  0  0  0            999 V2000
   -2.1730    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3642    4.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2827    5.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 17 35  1  0  0  0  0
 11 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  9 40  1  0  0  0  0
 40 41  1  0  0  0  0
  9 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  7 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0142269

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(O)C(C)C1OC2(OC(C(C)C(=O)OC3CC(O)C(OC4CC(C)(O)C(O)C(C)O4)C(C)O3)C(C)C(O)C2C)C(C)C(O)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C34H60O13/c1-11-22(35)14(2)28-15(3)26(37)18(6)34(46-28)19(7)27(38)16(4)29(47-34)17(5)32(40)45-24-12-23(36)30(20(8)42-24)44-25-13-33(10,41)31(39)21(9)43-25/h14-31,35-39,41H,11-13H2,1-10H3

> <INCHI_KEY>
XLQDENIGXYGWCK-UHFFFAOYSA-N

> <FORMULA>
C34H60O13

> <MOLECULAR_WEIGHT>
676.841

> <EXACT_MASS>
676.403391992

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
72.61477424091754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl 2-[4,10-dihydroxy-8-(3-hydroxypentan-2-yl)-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
2.7040799293333326

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.721727685934333

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.922441866039325

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8484599889162867

> <JCHEM_POLAR_SURFACE_AREA>
193.82999999999996

> <JCHEM_REFRACTIVITY>
166.1915000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl 2-[4,10-dihydroxy-8-(3-hydroxypentan-2-yl)-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -4.056   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.746   3.437   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.516   2.104   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.564   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.644   2.104   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.264   2.104   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.264   4.771   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.804   4.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.114   6.105   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.884   7.438   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.884   4.771   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.424   4.771   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      15.194   6.105   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.424   7.438   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.747   9.299   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.461  10.289   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      16.734   8.772   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.504  10.106   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      17.504   7.438   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.044   7.438   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.114   3.437   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.884   2.104   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.574   3.437   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.954   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.954  -1.897   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.943  -2.095   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   46                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   40   42                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   36                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   35                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   33                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23                                                       
CONECT   33   21   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   17                                                       
CONECT   36   11   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    9   41                                                  
CONECT   41   40                                                            
CONECT   42    9   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    7   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Value	Source
5-[(4,5-Dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl 2-[4,10-dihydroxy-8-(3-hydroxypentan-2-yl)-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoic acid	Generator

Chemical Formula

C₃₄H₆₀O₁₃

Average Mass

676.8410 Da

Monoisotopic Mass

676.40339 Da

IUPAC Name

5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl 2-[4,10-dihydroxy-8-(3-hydroxypentan-2-yl)-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate

Traditional Name

5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl 2-[4,10-dihydroxy-8-(3-hydroxypentan-2-yl)-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate

CAS Registry Number

Not Available

SMILES

CCC(O)C(C)C1OC2(OC(C(C)C(=O)OC3CC(O)C(OC4CC(C)(O)C(O)C(C)O4)C(C)O3)C(C)C(O)C2C)C(C)C(O)C1C

InChI Identifier

InChI=1S/C34H60O13/c1-11-22(35)14(2)28-15(3)26(37)18(6)34(46-28)19(7)27(38)16(4)29(47-34)17(5)32(40)45-24-12-23(36)30(20(8)42-24)44-25-13-33(10,41)31(39)21(9)43-25/h14-31,35-39,41H,11-13H2,1-10H3

InChI Key

XLQDENIGXYGWCK-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
Reticularia lycoperdon	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Disaccharide
O-glycosyl compound
Ketal
Oxane
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
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	1.36	ALOGPS
logP	2.7	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.92	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	193.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	166.19 m³·mol⁻¹	ChemAxon
Polarizability	72.61 Å³	ChemAxon
Number of Rings	4	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl 2-[4,10-dihydroxy-8-(3-hydroxypentan-2-yl)-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate (NP0142269)

MOL for NP0142269 (5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl 2-[4,10-dihydroxy-8-(3-hydroxypentan-2-yl)-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate)

3D MOL for NP0142269 (5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl 2-[4,10-dihydroxy-8-(3-hydroxypentan-2-yl)-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate)

3D SDF for NP0142269 (5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl 2-[4,10-dihydroxy-8-(3-hydroxypentan-2-yl)-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate)

3D-SDF for NP0142269 (5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl 2-[4,10-dihydroxy-8-(3-hydroxypentan-2-yl)-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate)

PDB for NP0142269 (5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl 2-[4,10-dihydroxy-8-(3-hydroxypentan-2-yl)-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate)

3D PDB for NP0142269 (5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl 2-[4,10-dihydroxy-8-(3-hydroxypentan-2-yl)-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate)

SMILES for NP0142269 (5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl 2-[4,10-dihydroxy-8-(3-hydroxypentan-2-yl)-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate)

INCHI for NP0142269 (5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl 2-[4,10-dihydroxy-8-(3-hydroxypentan-2-yl)-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate)

Structure for NP0142269 (5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl 2-[4,10-dihydroxy-8-(3-hydroxypentan-2-yl)-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate)

3D Structure for NP0142269 (5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl 2-[4,10-dihydroxy-8-(3-hydroxypentan-2-yl)-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate)