NP-MRD: Showing NP-Card for 6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0263463)

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Record Information

Version

2.0

Created at

2022-09-08 06:39:07 UTC

Updated at

2022-09-08 06:39:07 UTC

NP-MRD ID

NP0263463

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Description

Calenduloside E, also known as glycoside ST-e or momordin ib, belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Calenduloside E is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Calenduloside E has been detected, but not quantified in, a few different foods, such as common beets, green vegetables, and root vegetables. 6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is found in Anredera baselloides, Aralia armata, Aralia elata, Calendula officinalis, Caryocar glabrum, Pisonia umbellifera, Chenopodium quinoa, Eleutherococcus senticosus, Hedera colchica, Hedera helix, Hedera nepalensis, Lonicera nigra, Medicago arabica, Momordica cochinchinensis, Polyscias scutellaria, Silphium perfoliatum and Tetrapanax papyrifer. This could make calenduloside e a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241220202D          

 45 50  0  0  0  0            999 V2000
    0.3575   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504   -1.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -1.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233   -0.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -1.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882   -2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733   -2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435   -0.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    2.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4593    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161   -1.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -1.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -0.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    0.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 23  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
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 37  1  0  0  0  0
 29 30  1  0  0  0  0
 29 44  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
   -7.7566   -1.7263    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5563   -2.1033   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7244   -3.5820   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6027   -1.3303   -1.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4399    0.1388   -1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3710    0.4852   -0.5339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0441    1.0601    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0744    0.6337    1.7893 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2019    0.8748    0.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2104    0.6910   -1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435    2.2059    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114    1.9708   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102    1.2520    1.1177 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9987    1.1940    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    1.1135    2.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986    2.5705    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156    0.1797   -0.0850 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7334   -0.2230    0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5066    0.0745   -1.0788 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0129   -1.0524   -1.6966 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670   -1.7909   -0.9148 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3633   -2.9292   -1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070   -3.1162   -2.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3779   -1.9211    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6368   -2.8123   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6 10  1  0
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  6  7  1  1
  7  9  1  0
  7  8  2  0
 45  2  1  0
 44  6  1  0
 18 12  1  0
 18 17  1  0
 22 42  1  0
 38 28  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  6
 43 96  1  0
 43 97  1  0
 43 98  1  0
 41 94  1  0
 41 95  1  0
 40 92  1  0
 40 93  1  0
 26 82  1  6
 28 83  1  6
 30 84  1  1
 34 86  1  6
 35 87  1  0
 36 88  1  1
 37 89  1  0
 38 90  1  1
 39 91  1  0
 33 85  1  0
 24 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 25 81  1  0
 22 75  1  1
 21 73  1  0
 21 74  1  0
 20 71  1  0
 20 72  1  0
 19 68  1  0
 19 69  1  0
 19 70  1  0
 44 99  1  6
 45100  1  0
 45101  1  0
  9 56  1  0
M  END


  Mrv0541 02241220202D          

 45 50  0  0  0  0            999 V2000
    0.3575   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504   -1.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -1.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233   -0.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -1.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882   -2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733   -2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435   -0.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    2.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4593    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161   -1.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -1.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -0.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    0.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 23  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
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 37  1  0  0  0  0
 29 30  1  0  0  0  0
 29 44  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0263463

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)

> <INCHI_KEY>
IUCHKMAZAWJNBJ-UHFFFAOYSA-N

> <FORMULA>
C36H56O9

> <MOLECULAR_WEIGHT>
632.8244

> <EXACT_MASS>
632.39243339

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
71.61852848904442

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
5.144272325666666

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.773956183818297

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5644236469576653

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864994956987536

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
165.90520000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.667  -2.900   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.000  -3.670   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.267  -2.939   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.267  -1.360   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.356  -2.449   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.097  -0.441   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.000   0.950   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.334   1.720   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.666   0.950   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.001   1.720   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.001   3.260   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.668   3.260   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.668   1.720   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.336   0.950   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.336  -0.590   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.001  -1.360   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.651  -0.562   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.651  -2.130   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.658  -4.851   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.667  -3.670   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.323  -4.851   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.667   0.180   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.667  -1.360   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.667  -0.590   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.002  -1.360   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.002  -2.900   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.334  -3.670   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.669  -2.900   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.669  -1.360   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.334  -0.590   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.003   0.950   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.668   0.180   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.668  -1.360   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.345   5.210   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.336   4.030   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.324   5.210   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.003  -3.670   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.336  -2.900   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.670  -3.670   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.670  -5.210   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -10.003  -2.900   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.670  -0.590   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.336  -1.360   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.003  -0.590   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.003   0.950   0.000  0.00  0.00           O+0
CONECT    1    2   20   23                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6   17                                             
CONECT    5    4                                                            
CONECT    6    4    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   35                                                       
CONECT   12   13   35                                                       
CONECT   13   12   14                                                       
CONECT   14   10   13   15   32                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17    4    9   16   18                                             
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20    1   19   21   26                                             
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23    1    6   22   24                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   20   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30   44                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   14   31   33                                                  
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   11   12   34   36                                             
CONECT   36   35                                                            
CONECT   37   28   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   43                                                            
CONECT   43   38   42   44                                                  
CONECT   44   29   43   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
3-O-(beta-D-Glucopyranuronosyl)oleanolic acid	HMDB
Calendulaglycoside F	HMDB
Glycoside ST-e	HMDB
Momordin ib	HMDB
Monoglucuronide F	HMDB
Oleanolic acid 3-O-beta-D-glucosiduronic acid	HMDB
Oleanolic acid 3-O-glucuronide	HMDB
Oleanolic acid 3-O-monoglucuronide	HMDB
Polysciasaponin P7	HMDB
Silphioside F	HMDB
6-[(8a-Carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator
Oleanolic acid 3-O-monoglucuronide, (beta-D)-isomer	MeSH
Oleanolate 3-glucuronide	Generator

Chemical Formula

C₃₆H₅₆O₉

Average Mass

632.8244 Da

Monoisotopic Mass

632.39243 Da

IUPAC Name

6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)

InChI Key

IUCHKMAZAWJNBJ-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
Anredera baselloides	LOTUS Database	35616633
Aralia armata	LOTUS Database	35616633
Aralia elata	LOTUS Database	35616633
Calendula officinalis	LOTUS Database	35616633
Caryocar glabrum	LOTUS Database	35616633
Ceodes umbellifera	LOTUS Database	35616633
Chenopodium quinoa	LOTUS Database	35616633
Eleutherococcus senticosus	LOTUS Database	35616633
Hedera colchica	LOTUS Database	35616633
Hedera helix	LOTUS Database	35616633
Hedera nepalensis	LOTUS Database	35616633
Lonicera nigra	LOTUS Database	35616633
Medicago arabica	LOTUS Database	35616633
Momordica cochinchinensis	LOTUS Database	35616633
Polyscias scutellaria	LOTUS Database	35616633
Silphium perfoliatum	LOTUS Database	35616633
Tetrapanax papyrifer	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Pyran
Oxane
Hydroxy acid
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Polyol
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	4.66	ALOGPS
logP	5.14	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	165.91 m³·mol⁻¹	ChemAxon
Polarizability	71.62 Å³	ChemAxon
Number of Rings	6	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

HMDB0040851

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5104673

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0263463)

MOL for NP0263463 (6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for NP0263463 (6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for NP0263463 (6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for NP0263463 (6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for NP0263463 (6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for NP0263463 (6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for NP0263463 (6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for NP0263463 (6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for NP0263463 (6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for NP0263463 (6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)