NP-MRD: Showing NP-Card for 3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid (NP0247563)

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Record Information

Version

2.0

Created at

2022-09-07 09:27:34 UTC

Updated at

2022-09-07 09:27:34 UTC

NP-MRD ID

NP0247563

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Description

3,12-Dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(methoxymethyl)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-icosahydropicene-4-carboxylic acid 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. 3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid is found in Rubus pileatus. 3,12-Dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(methoxymethyl)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-icosahydropicene-4-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241518022D          

 48 53  0  0  0  0            999 V2000
   -3.8230   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -8.1099    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
   -1.7605   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    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
    0.3020   -5.2520    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   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.1086    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
    0.9837   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022   -3.5409    0.0000 O   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
    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
    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
    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
    3.1895   -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
    2.6907   -6.0725    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
    1.5395   -5.9664    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
   -0.1105   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -8.8243    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
   -1.7605   -8.8243    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 23 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
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 10 39  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
  6 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  4 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
   -7.2734    4.1344   -2.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0985    2.7579   -2.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9965    2.4703   -1.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7911    0.9529   -1.8940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7014    0.7586   -1.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908   -0.5031   -0.6161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6333   -0.4145    0.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586   -1.1403    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2093   -1.8844   -0.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -1.1025    1.7300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3720   -1.5099    2.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178   -2.9214    2.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -3.8720    2.2385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4228   -4.9539    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -3.3883    1.4995 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5611   -4.2814    2.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872   -3.7470    0.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453   -1.9639    1.7981 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9044   -1.3212    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -1.6917    1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960   -1.1545    1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    0.0035    0.3448 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5568    0.8590    0.3493 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9424    1.3370    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6263   -0.1747   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9405    0.4664   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6747    1.3273   -1.5936 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8812    1.9467   -1.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6597    2.3769   -1.3647 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2412    2.8859   -2.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3709    3.5538   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5822    3.5773   -0.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    4.6643   -0.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4420    1.9946   -0.5986 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2325    1.8532   -1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687    1.7438   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286    0.7705    0.4442 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8738    1.5526    1.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -0.1967    0.2744 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9057   -0.8721   -1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213    0.5988    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453    0.3432    1.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7610   -1.1829   -0.1052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2024   -2.1423   -0.9988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8612   -0.1475    0.0143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5183    0.8961    0.8417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0814    0.3912   -1.3830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4739   -0.6380   -2.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0929    4.4256   -3.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3389    4.5976   -3.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888    2.9798   -2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2113    2.8986   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5613    0.6234   -2.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483   -1.2236   -1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481   -0.8672    3.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325   -1.5207    3.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107   -2.8966    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3622   -3.2836    3.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882   -4.4568    3.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913   -5.2807    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272   -5.7990    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243   -4.4879    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906   -5.3265    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7139   -4.1708    3.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815   -4.0241   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808   -1.9884    2.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9279   -2.0357    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303   -0.9726    2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145   -0.4446   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    0.9780    2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033    1.0512    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076    2.4679    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2998   -0.7986   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8069   -0.7842    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6392   -0.3209   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    0.6253   -2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6423    1.3125   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7567    3.8610   -2.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425    2.1241   -3.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287    3.0698   -3.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6237   -0.4190   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -0.8052   -1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363   -1.9533   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    0.1754   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412    1.6599    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847    1.0482    1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542    0.3415    2.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6324   -1.6259    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6169   -2.8731   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8094   -0.6464    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6915    0.7024    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9110    1.1168   -1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4216   -0.8686   -2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 41 97  1  0
 41 98  1  0
 42 99  1  0
 42100  1  0
 33 85  1  0
 43101  1  1
 44102  1  0
 45103  1  1
 46104  1  0
 47105  1  1
 48106  1  0
M  END


  Mrv1533004241518022D          

 48 53  0  0  0  0            999 V2000
   -3.8230   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -8.1099    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
   -1.7605   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    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
    0.3020   -5.2520    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   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.1086    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
    0.9837   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022   -3.5409    0.0000 O   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
    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
    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
    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
    3.1895   -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
    2.6907   -6.0725    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
    1.5395   -5.9664    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
   -0.1105   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -8.8243    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
   -1.7605   -8.8243    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 23 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
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 10 39  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
  6 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  4 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247563

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COCC1OC(OC(=O)C23CCC(C)C(C)(O)C2C2=CCC4C5(C)CCC(O)C(C)(C5CCC4(C)C2(C)CC3)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O11/c1-19-10-15-37(31(44)48-29-27(41)26(40)25(39)21(47-29)18-46-7)17-16-33(3)20(28(37)36(19,6)45)8-9-22-32(2)13-12-24(38)35(5,30(42)43)23(32)11-14-34(22,33)4/h8,19,21-29,38-41,45H,9-18H2,1-7H3,(H,42,43)

> <INCHI_KEY>
GEGMKDORGBDYDI-UHFFFAOYSA-N

> <FORMULA>
C37H58O11

> <MOLECULAR_WEIGHT>
678.86

> <EXACT_MASS>
678.397912688

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
74.61353146239256

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(methoxymethyl)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-icosahydropicene-4-carboxylic acid

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
2.9113029239999983

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.194170398618645

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5676002378087475

> <JCHEM_PKA_STRONGEST_BASIC>
-3.036279764663491

> <JCHEM_POLAR_SURFACE_AREA>
183.21

> <JCHEM_REFRACTIVITY>
174.20270000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid

> <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      -7.136 -15.138   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.596 -15.138   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.826 -13.805   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.286 -13.805   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.516 -12.471   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.976 -12.471   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.206  -5.803   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.836  -5.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.551  -6.610   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.023 -11.335   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.971  -9.340   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.206 -13.805   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.334 -13.805   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.976 -15.138   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.206 -16.472   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.516 -15.138   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.286 -16.472   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   47                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   43                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   18   39                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   10   19                                                  
CONECT   19   18   20   36                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   34                                                  
CONECT   23   22   24   25   31                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31   40                                             
CONECT   30   29                                                            
CONECT   31   29   23   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   22   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   19   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   10                                                       
CONECT   40   29   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43    6   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    4   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
3,12-Dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(methoxymethyl)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-icosahydropicene-4-carboxylate	Generator

Chemical Formula

C₃₇H₅₈O₁₁

Average Mass

678.8600 Da

Monoisotopic Mass

678.39791 Da

IUPAC Name

3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(methoxymethyl)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-icosahydropicene-4-carboxylic acid

Traditional Name

3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

COCC1OC(OC(=O)C23CCC(C)C(C)(O)C2C2=CCC4C5(C)CCC(O)C(C)(C5CCC4(C)C2(C)CC3)C(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C37H58O11/c1-19-10-15-37(31(44)48-29-27(41)26(40)25(39)21(47-29)18-46-7)17-16-33(3)20(28(37)36(19,6)45)8-9-22-32(2)13-12-24(38)35(5,30(42)43)23(32)11-14-34(22,33)4/h8,19,21-29,38-41,45H,9-18H2,1-7H3,(H,42,43)

InChI Key

GEGMKDORGBDYDI-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
Rubus pileatus	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
15-hydroxysteroid
Hydroxysteroid
Steroid
Hexose monosaccharide
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Ether
Dialkyl ether
Acetal
Carboxylic acid
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
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	3.72	ALOGPS
logP	2.91	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.57	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	174.2 m³·mol⁻¹	ChemAxon
Polarizability	74.61 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid (NP0247563)

MOL for NP0247563 (3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid)

3D MOL for NP0247563 (3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid)

3D SDF for NP0247563 (3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid)

3D-SDF for NP0247563 (3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid)

PDB for NP0247563 (3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid)

3D PDB for NP0247563 (3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid)

SMILES for NP0247563 (3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid)

INCHI for NP0247563 (3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid)

Structure for NP0247563 (3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid)

3D Structure for NP0247563 (3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid)