NP-MRD: Showing NP-Card for 2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate (NP0210638)

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Record Information

Version

2.0

Created at

2022-09-05 08:32:54 UTC

Updated at

2022-09-05 08:32:54 UTC

NP-MRD ID

NP0210638

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate

Description

2-(Hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl 7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. 2-(Hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl 7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241520042D          

 50 56  0  0  0  0            999 V2000
   -0.4273    3.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    3.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186    2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143    2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    3.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990    3.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    3.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    2.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210    1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819    1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999    0.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    0.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753   -0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -1.5964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870   -1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911   -1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -1.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -2.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -2.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907   -2.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -3.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786   -2.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4782   -4.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -4.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903   -4.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899   -5.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4666   -3.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749   -2.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    4.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    4.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    5.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411    6.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    5.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1631    4.5570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    4.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    5.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    6.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    7.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    6.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946    4.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 29 36  1  0  0  0  0
 28 37  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 42 47  1  0  0  0  0
 41 48  1  0  0  0  0
 40 49  1  0  0  0  0
  2 50  1  0  0  0  0
M  END

     RDKit          3D

 94100  0  0  0  0  0  0  0  0999 V2000
    4.1995   -1.6778   -0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131   -0.6451   -1.6764 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4788    0.9867   -0.9147 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.1779    0.2703   -0.0047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2208    0.3023   -0.8986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3808   -0.2708   -0.4255 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5167    0.0448   -1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6589   -0.5621   -0.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0396    0.0045    1.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3878    1.0012    0.1492 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7932    1.1111    0.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
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 48 39  1  0
 12 11  1  0
 27 18  1  0
  7  6  1  0
 30 34  1  0
 16 29  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  6
 50 94  1  6
 37 82  1  6
 39 83  1  6
 41 84  1  1
 42 85  1  0
 42 86  1  0
 43 87  1  0
 44 88  1  6
 45 89  1  0
 46 90  1  1
 47 91  1  0
 48 92  1  6
 49 93  1  0
 35 81  1  0
 11 60  1  1
 34 80  1  1
 31 77  1  0
 31 78  1  0
 32 79  1  0
 29 76  1  1
 12 61  1  1
 13 62  1  0
 14 63  1  0
 16 64  1  1
 18 65  1  1
 20 66  1  1
 21 67  1  0
 21 68  1  0
 22 69  1  0
 23 70  1  6
 24 71  1  0
 25 72  1  1
 26 73  1  0
 27 74  1  1
 28 75  1  0
M  END


  Mrv1533004241520042D          

 50 56  0  0  0  0            999 V2000
   -0.4273    3.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    3.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186    2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143    2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    3.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990    3.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    3.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    2.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210    1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819    1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999    0.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    0.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753   -0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -1.5964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870   -1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911   -1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -1.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -2.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -2.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907   -2.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -3.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786   -2.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745   -3.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -4.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -4.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903   -4.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899   -5.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857   -5.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741   -4.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -3.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749   -2.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    4.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    4.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    5.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411    6.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    5.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451    5.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631    4.5570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    4.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    5.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    6.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    7.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    6.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946    4.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 29 36  1  0  0  0  0
 28 37  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 42 47  1  0  0  0  0
 41 48  1  0  0  0  0
 40 49  1  0  0  0  0
  2 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0210638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(O)CCC2C1C(OC1OC(CO)C(O)C(O)C1O)OC=C2C(=O)OC1C2OC2(CO)C2C1C=COC2OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H44O19/c1-30(42)4-2-10-12(8-44-26(15(10)30)48-28-21(39)19(37)17(35)13(6-32)45-28)25(41)47-23-11-3-5-43-27(16(11)31(9-34)24(23)50-31)49-29-22(40)20(38)18(36)14(7-33)46-29/h3,5,8,10-11,13-24,26-29,32-40,42H,2,4,6-7,9H2,1H3

> <INCHI_KEY>
YCBWBUAFHXKISV-UHFFFAOYSA-N

> <FORMULA>
C31H44O19

> <MOLECULAR_WEIGHT>
720.674

> <EXACT_MASS>
720.247679197

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
70.36436610132257

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
-4.573689012333334

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.42512507419032

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.904998485845818

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847601929344

> <JCHEM_POLAR_SURFACE_AREA>
296.51

> <JCHEM_REFRACTIVITY>
156.21040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-4-carboxylate

> <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      -0.798   6.943   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.589   6.273   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.221   4.964   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.773   3.788   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.199   4.371   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.085   5.907   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.358   6.774   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.745   6.104   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.859   4.568   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.586   3.702   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.700   2.166   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.426   1.300   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.087   1.497   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.200  -0.039   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.510  -0.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.988  -0.419   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.101  -1.484   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.734  -2.980   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.256  -3.411   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.143  -2.345   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.608  -2.459   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.025  -1.034   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.082  -2.251   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.560  -3.998   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.204  -4.727   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.889  -4.906   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.002  -5.971   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.480  -5.541   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.592  -6.606   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.226  -8.102   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.747  -8.532   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.635  -7.467   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.381 -10.028   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.493 -11.093   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.338  -9.167   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.071  -6.175   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.846  -4.045   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.244   8.309   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.517   9.176   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.404  10.712   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.677  11.578   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.064  10.909   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.177   9.373   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.904   8.506   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.564   8.704   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.838   9.570   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.337  11.775   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.563  13.114   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       3.017  11.381   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.110   7.723   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6   50                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8   38                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   15   21                                                  
CONECT   21   20   22   23   24                                             
CONECT   22   21   14   23                                                  
CONECT   23   22   21                                                       
CONECT   24   21   25                                                       
CONECT   25   24                                                            
CONECT   26   19   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   37                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   27                                                       
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   30                                                            
CONECT   36   29                                                            
CONECT   37   28                                                            
CONECT   38    7   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   49                                                  
CONECT   41   40   42   48                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43   39                                                       
CONECT   45   43   46                                                       
CONECT   46   45                                                            
CONECT   47   42                                                            
CONECT   48   41                                                            
CONECT   49   40                                                            
CONECT   50    2                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Value	Source
2-(Hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-5-yl 7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylic acid	Generator

Chemical Formula

C₃₁H₄₄O₁₉

Average Mass

720.6740 Da

Monoisotopic Mass

720.24768 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1(O)CCC2C1C(OC1OC(CO)C(O)C(O)C1O)OC=C2C(=O)OC1C2OC2(CO)C2C1C=COC2OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C31H44O19/c1-30(42)4-2-10-12(8-44-26(15(10)30)48-28-21(39)19(37)17(35)13(6-32)45-28)25(41)47-23-11-3-5-43-27(16(11)31(9-34)24(23)50-31)49-29-22(40)20(38)18(36)14(7-33)46-29/h3,5,8,10-11,13-24,26-29,32-40,42H,2,4,6-7,9H2,1H3

InChI Key

YCBWBUAFHXKISV-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Monoterpenoid
Monosaccharide
Oxane
Cyclic alcohol
Vinylogous ester
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Dialkyl ether
Ether
Oxirane
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	-1.7	ALOGPS
logP	-4.6	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	296.51 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	156.21 m³·mol⁻¹	ChemAxon
Polarizability	70.36 Å³	ChemAxon
Number of Rings	7	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

181382

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate (NP0210638)

MOL for NP0210638 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D MOL for NP0210638 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D SDF for NP0210638 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D-SDF for NP0210638 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate)

PDB for NP0210638 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D PDB for NP0210638 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate)

SMILES for NP0210638 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate)

INCHI for NP0210638 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate)

Structure for NP0210638 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D Structure for NP0210638 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate)