NP-MRD: Showing NP-Card for 6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid (NP0310622)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 06:04:24 UTC

Updated at

2022-09-11 06:04:25 UTC

NP-MRD ID

NP0310622

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

Description

6-{[4-Carboxy-4,6a,6b,11,11,14b-hexamethyl-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-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-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid is found in Climacoptera turcomanica. Based on a literature review very few articles have been published on 6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-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-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112208042D          

 67 74  0  0  0  0            999 V2000
   -0.4733   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -9.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842   -5.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 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
 23 25  1  0  0  0  0
 25 26  2  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
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 35 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 47 54  1  0  0  0  0
 54 55  1  0  0  0  0
 33 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 56 61  1  0  0  0  0
 29 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 28 64  1  0  0  0  0
 23 64  1  0  0  0  0
 64 65  1  0  0  0  0
 25 66  1  0  0  0  0
 20 66  1  0  0  0  0
 66 67  1  0  0  0  0
  2 67  1  0  0  0  0
M  END

     RDKit          3D

139146  0  0  0  0  0  0  0  0999 V2000
    6.2534    0.0427    1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    0.2217    2.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892    0.7541    4.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324   -1.0118    3.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -1.3492    2.6817 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4285   -2.2138    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   -3.2044    1.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008   -2.0810    0.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308   -2.9604   -0.5485 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6542   -3.7597   -0.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6813   -3.5394   -1.2893 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7814   -4.5735   -2.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8641   -4.2898   -3.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8311   -2.1845   -1.8746 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3516   -1.2875   -0.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588   -1.7152   -2.4898 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5847   -0.2996   -2.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287   -2.2999   -1.8677 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5791   -3.0859   -2.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285   -0.1202    2.4930 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0681   -0.2078    1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810    1.1727    2.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    2.2785    1.4851 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7852    3.0744    2.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    1.5843    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    1.6368   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    2.3182   -1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995    3.0365   -0.8217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9671    2.7241   -1.3058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0557    3.3822   -2.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742    1.2794   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634    1.0928   -2.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6368    1.5801   -1.0918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4647    0.6990   -0.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4928   -0.1477    0.2212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9037    0.0796    1.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668   -0.0514    2.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3613    0.2792    3.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5742    0.6216    3.8980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179    0.2554    4.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580   -1.4386    2.3398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4378   -2.0549    3.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477   -2.2821    1.3230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1929   -3.4435    1.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752   -1.6026    0.0269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3760   -2.2688   -0.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304   -2.9150   -1.6804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1434   -4.3010   -1.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3376   -4.7957   -2.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4552   -3.8274   -1.7714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7107   -4.4072   -1.9619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2973   -2.6089   -2.6836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8482   -2.9027   -3.9318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8119   -2.4069   -2.8812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4627   -1.1058   -3.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365    3.0451   -0.8108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8273    3.9107   -1.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762    3.3871    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3892    4.0685    0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2767    3.0416    1.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    3.1929   -0.3586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5719    4.4655    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155    4.0841    1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    3.3440    0.6304 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7673    4.4257    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    0.7746    1.5885 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2853    1.3772    2.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9017    0.2348    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771   -0.9347    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0707    0.8053    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602    1.8381    4.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920    0.5807    5.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.2835    4.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765   -1.0029    4.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -1.8765    3.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647   -1.9864    3.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688   -3.6962   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6325   -3.7152   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8787   -5.6076   -1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769   -4.5541   -3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6853   -4.4126   -4.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5795   -2.2842   -2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2953   -1.5657   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -1.8987   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798    0.0267   -3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -1.4124   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869   -2.9173   -3.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309    0.3235    3.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -0.8536    2.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -0.6397    0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    1.3343    3.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934    1.0337    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    3.5451    2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133    2.5067    3.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    3.9381    2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243    1.0932   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402    2.9908   -2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    1.5672   -2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    4.1149   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229    2.9462   -3.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8002    4.4558   -2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509    3.0657   -3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684    0.7336   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955    0.8184   -2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945   -0.0368   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848    1.4066   -3.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430    1.5085   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4158    0.0921   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683    0.6572    2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244   -0.6140    5.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711   -1.4022    2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710   -2.3729    3.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223   -2.6321    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997   -4.2359    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722   -1.7589   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9596   -2.7013   -1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2888   -5.1177   -3.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5481   -5.7212   -1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3876   -3.4733   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9628   -4.8217   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7295   -1.6997   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1868   -2.1072   -4.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4989   -3.0250   -3.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1289   -0.6792   -3.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1096    4.7273   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455    3.3348   -2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746    4.5104   -1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0545    3.7628    2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110    2.4154    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006    5.0855    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    5.1357   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517    3.3449    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786    5.0192    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465    3.9889    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324    5.0565    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808    5.0170   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    0.1054    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    2.1189    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    1.7473    3.4627 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 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 37 38  1  0
 38 40  1  0
 38 39  2  0
 33 56  1  0
 56 57  1  0
 56 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  6
 56 58  1  1
 58 60  1  0
 58 59  2  0
 25 66  1  0
 66 67  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 67  2  1  0
 18  9  1  0
 66 20  1  0
 64 23  1  0
 64 28  1  0
 61 29  1  0
 45 35  1  0
 54 47  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  3 71  1  0
  3 72  1  0
  3 73  1  0
  4 74  1  0
  4 75  1  0
  5 76  1  1
 20 88  1  1
 21 89  1  0
 21 90  1  0
 22 91  1  0
 22 92  1  0
 24 93  1  0
 24 94  1  0
 24 95  1  0
 26 96  1  0
 27 97  1  0
 27 98  1  0
 28 99  1  6
 30100  1  0
 30101  1  0
 30102  1  0
 31103  1  0
 31104  1  0
 32105  1  0
 32106  1  0
 33107  1  6
 35108  1  6
 37109  1  6
 41111  1  6
 42112  1  0
 43113  1  1
 44114  1  0
 45115  1  6
 47116  1  6
 49117  1  0
 49118  1  0
 50119  1  1
 51120  1  0
 52121  1  1
 53122  1  0
 54123  1  6
 55124  1  0
 40110  1  0
 57125  1  0
 57126  1  0
 57127  1  0
 61129  1  1
 62130  1  0
 62131  1  0
 63132  1  0
 63133  1  0
 65134  1  0
 65135  1  0
 65136  1  0
 60128  1  0
 66137  1  6
 67138  1  0
 67139  1  0
  9 77  1  1
 11 78  1  1
 12 79  1  0
 12 80  1  0
 13 81  1  0
 14 82  1  6
 15 83  1  0
 16 84  1  6
 17 85  1  0
 18 86  1  1
 19 87  1  0
M  END


  Mrv1652309112208042D          

 67 74  0  0  0  0            999 V2000
   -0.4733   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -9.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842   -5.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 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
 23 25  1  0  0  0  0
 25 26  2  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
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 35 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 47 54  1  0  0  0  0
 54 55  1  0  0  0  0
 33 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 56 61  1  0  0  0  0
 29 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 28 64  1  0  0  0  0
 23 64  1  0  0  0  0
 64 65  1  0  0  0  0
 25 66  1  0  0  0  0
 20 66  1  0  0  0  0
 66 67  1  0  0  0  0
  2 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0310622

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC(C2CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(C5CCC34C)C(O)=O)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H72O20/c1-43(2)15-20-19(21(16-43)38(59)67-40-34(56)30(52)29(51)24(17-48)63-40)9-13-45(4)22(20)7-8-25-44(3)12-11-27(47(6,42(60)61)26(44)10-14-46(25,45)5)64-41-36(32(54)31(53)35(65-41)37(57)58)66-39-33(55)28(50)23(49)18-62-39/h7,19-21,23-36,39-41,48-56H,8-18H2,1-6H3,(H,57,58)(H,60,61)

> <INCHI_KEY>
VMAYMNVJZYKARL-UHFFFAOYSA-N

> <FORMULA>
C47H72O20

> <MOLECULAR_WEIGHT>
957.073

> <EXACT_MASS>
956.461694718

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
99.78565570246737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-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-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_LOGP>
0.6584009220000027

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.127937252530883

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.231154683199185

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6790185030136993

> <JCHEM_POLAR_SURFACE_AREA>
329.12

> <JCHEM_REFRACTIVITY>
226.55200000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.883  -6.610   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.831  -5.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.206 -11.137   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.564 -12.471   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.746 -11.137   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.516 -12.471   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.746 -13.805   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.516 -15.138   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.746 -16.472   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.516 -17.806   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.056 -15.138   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.826 -16.472   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.826 -13.805   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.366 -13.805   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.056 -12.471   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.826 -11.137   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.654  -5.803   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.424  -4.469   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.654  -3.135   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      14.424  -1.802   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.114  -3.135   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      15.964  -4.469   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.734  -3.135   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      18.274  -5.803   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      15.964  -7.136   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      16.734  -8.470   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      18.274  -8.470   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      19.044  -7.136   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      20.584  -7.136   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.354  -8.470   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      22.894  -8.470   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      20.584  -9.804   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      21.354 -11.137   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      19.044  -9.804   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      18.274 -11.137   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      13.971  -9.340   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   67                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    9   19                                                  
CONECT   19   18                                                            
CONECT   20    5   21   66                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   64                                             
CONECT   24   23                                                            
CONECT   25   23   26   66                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   64                                                  
CONECT   29   28   30   31   61                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   56                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   45                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   37   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   35   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   54                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   47   55                                                  
CONECT   55   54                                                            
CONECT   56   33   57   58   61                                             
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   56   29   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   28   23   65                                             
CONECT   65   64                                                            
CONECT   66   25   20   67                                                  
CONECT   67   66    2                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END

View in JSmol

Synonyms

Value	Source
6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-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-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate	Generator

Chemical Formula

C₄₇H₇₂O₂₀

Average Mass

957.0730 Da

Monoisotopic Mass

956.46169 Da

IUPAC Name

6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-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-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

Traditional Name

6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CC(C2CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(C5CCC34C)C(O)=O)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C47H72O20/c1-43(2)15-20-19(21(16-43)38(59)67-40-34(56)30(52)29(51)24(17-48)63-40)9-13-45(4)22(20)7-8-25-44(3)12-11-27(47(6,42(60)61)26(44)10-14-46(25,45)5)64-41-36(32(54)31(53)35(65-41)37(57)58)66-39-33(55)28(50)23(49)18-62-39/h7,19-21,23-36,39-41,48-56H,8-18H2,1-6H3,(H,57,58)(H,60,61)

InChI Key

VMAYMNVJZYKARL-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
Climacoptera turcomanica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
15-hydroxysteroid
Hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
O-glycosyl compound
Glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Fatty acyl
Pyran
Oxane
Hydroxy acid
Secondary alcohol
Carboxylic acid ester
Acetal
Polyol
Carboxylic acid
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
Hydrocarbon derivative
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	0.66	ChemAxon
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	329.12 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	226.55 m³·mol⁻¹	ChemAxon
Polarizability	99.79 Å³	ChemAxon
Number of Rings	8	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

163106308

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid (NP0310622)

MOL for NP0310622 (6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

3D MOL for NP0310622 (6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

3D SDF for NP0310622 (6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

3D-SDF for NP0310622 (6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

PDB for NP0310622 (6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

3D PDB for NP0310622 (6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

SMILES for NP0310622 (6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

INCHI for NP0310622 (6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

Structure for NP0310622 (6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

3D Structure for NP0310622 (6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)