NP-MRD: Showing NP-Card for (-)-Certonardoside C (NP0080516)

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Record Information

Version

2.0

Created at

2022-04-29 01:31:30 UTC

Updated at

2022-04-29 01:31:31 UTC

NP-MRD ID

NP0080516

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Certonardoside C

Description

[(2R,3S,4R,5S)-3-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-5-hydroxy-2-{[(2R,6R)-2-methyl-3-methylidene-6-[(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-5,8,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]heptyl]oxy}oxan-4-yl]oxidanesulfonic acid belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (-)-Certonardoside C is found in Certonardoa semiregularis. Based on a literature review very few articles have been published on [(2R,3S,4R,5S)-3-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-5-hydroxy-2-{[(2R,6R)-2-methyl-3-methylidene-6-[(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-5,8,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]heptyl]oxy}oxan-4-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203312D          

 56 61  0  0  1  0            999 V2000
   -3.8560    1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080    1.8769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1531    2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461    2.8330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7941    2.2199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0490    1.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871    2.3915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7322    3.1761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2842    3.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912    3.6176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6432    4.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252    3.3476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3732    2.7345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6281    1.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    1.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    3.0701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2943    3.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    4.0621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8483    4.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    2.6576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8094    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    2.6576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9529    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818    2.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    3.0701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0963    3.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3818    4.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818    5.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0963    5.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    6.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818    6.7826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6673    6.3701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6673    5.5451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9529    5.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    6.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818    7.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8107    4.3076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5252    3.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5252    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8107    2.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2397    4.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8107    5.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    5.5451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377    4.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1127    6.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2397    5.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399    2.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    3.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421    1.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2150    1.7053    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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  1  0  0  0
  8 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  6  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  6  0  0  0
 16 20  1  6  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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32 31  1  1  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
 32 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 36 40  1  1  0  0  0
 35 41  1  6  0  0  0
 30 42  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
 29 45  1  0  0  0  0
 43 46  1  1  0  0  0
 42 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 20 52  1  1  0  0  0
 13 53  1  6  0  0  0
  8 54  1  6  0  0  0
  5 55  1  6  0  0  0
  2 56  1  6  0  0  0
M  END

     RDKit          3D

122127  0  0  0  0  0  0  0  0999 V2000
   -2.3724    0.5999    3.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3390    0.1253    2.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0189   -0.9260    2.2226 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5211   -2.3502    2.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911   -0.3653    0.9643 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2171    1.0837    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5824    1.8419    0.7244 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9542    2.1453    2.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3787    0.8205    0.0313 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7751    1.1123   -0.2724 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6085    1.4449    0.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7730    2.3359   -1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561    2.6421   -1.4258 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3102    3.7544   -2.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8859    1.4995   -2.1448 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3449    1.8359   -2.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9704    0.7221   -3.1635 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1275    0.2165   -2.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246   -0.3609   -3.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1567   -0.8915   -2.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7346    0.1638   -1.4573 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.2945   -0.0175   -1.1337 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.0002   -3.8379   -0.2698 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.0067   -2.2413   -1.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3530   -1.8442   -3.2246 S   0  0  2  0  0  6  0  0  0  0  0  0
   -6.6538   -2.9768   -3.8897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3169   -0.7544   -2.9839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4767   -1.2280   -4.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1331   -1.3818    0.3281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8750   -0.1598   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9393    0.6947   -0.2761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5290    0.8735   -1.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7042    1.6150   -1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5272    2.9677   -0.8242 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1132   -0.9935    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8839    1.1705   -0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877    1.5537    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5101    2.9759    2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    0.6880   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466    2.3234    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4516   -0.4291    2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286   -0.4017    1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073   -1.8712    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -0.7238    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -2.6221    2.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -2.8645    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2896   -1.2211    3.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5070    0.1055    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1122   -3.9248    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3930   -4.9329    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
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 44110  1  0
M  END


  Mrv1652304292203312D          

 56 61  0  0  1  0            999 V2000
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    4.6673    5.5451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.5252    3.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5252    3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8107    2.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5252    5.5451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377    4.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 32 31  1  1  0  0  0
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 33 34  1  0  0  0  0
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 38 39  1  0  0  0  0
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 30 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 29 45  1  0  0  0  0
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 42 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 20 52  1  1  0  0  0
 13 53  1  6  0  0  0
  8 54  1  6  0  0  0
  5 55  1  6  0  0  0
  2 56  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0080516

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1[C@@H](O)[C@H](O)CO[C@H]1O[C@@H]1[C@H](OC[C@H](C)C(=C)CC[C@@H](C)[C@H]2C[C@@H](O)[C@@H]3[C@]2(C)CC[C@@H]2[C@@]4(C)CC[C@H](O)C[C@@H]4[C@@H](O)C[C@@]32O)OC[C@H](O)[C@H]1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H66O16S/c1-19(21(3)16-51-35-33(31(28(44)18-52-35)55-56(47,48)49)54-36-32(50-6)30(45)27(43)17-53-36)7-8-20(2)23-14-25(41)34-38(23,5)12-10-29-37(4)11-9-22(40)13-24(37)26(42)15-39(29,34)46/h20-36,40-46H,1,7-18H2,2-6H3,(H,47,48,49)/t20-,21+,22+,23-,24-,25-,26+,27-,28+,29-,30+,31-,32-,33+,34-,35-,36+,37+,38-,39+/m1/s1

> <INCHI_KEY>
LTFBZCFWCYEUOU-JUCUHGNGSA-N

> <FORMULA>
C39H66O16S

> <MOLECULAR_WEIGHT>
823.0

> <EXACT_MASS>
822.407157219

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
87.2915403958059

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4R,5S)-3-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-5-hydroxy-2-{[(2R,6R)-2-methyl-3-methylidene-6-[(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-5,8,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptyl]oxy}oxan-4-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-1.0117734249060923

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.679027950263567

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7204446730349003

> <JCHEM_PKA_STRONGEST_BASIC>
-2.690986497275892

> <JCHEM_POLAR_SURFACE_AREA>
251.35999999999996

> <JCHEM_REFRACTIVITY>
198.23660000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5S)-3-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-5-hydroxy-2-{[(2R,6R)-2-methyl-3-methylidene-6-[(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-5,8,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptyl]oxy}oxan-4-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -7.198   2.359   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.228   3.503   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.752   4.968   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.246   5.288   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.216   4.144   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.692   2.679   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.709   4.464   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.233   5.929   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.264   7.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.770   6.753   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.801   7.897   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.727   6.249   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.697   5.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.172   3.640   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.679   3.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.710   5.731   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.549   7.262   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.957   7.583   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.583   8.989   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.044   4.961   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.378   5.731   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.711   4.961   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.045   5.731   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.045   7.271   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.379   4.961   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.379   3.421   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.712   5.731   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.046   4.961   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.380   5.731   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.380   7.271   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.046   8.041   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.046   9.581   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.380  10.351   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.380  11.891   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.046  12.661   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.712  11.891   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.712  10.351   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.379   9.581   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.379   8.041   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.379  12.661   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.046  14.201   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.713   8.041   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.047   7.271   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.047   5.731   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.713   4.961   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      15.381   8.041   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      12.713   9.581   0.000  0.00  0.00           O+0
HETATM   48  S   UNK     0      14.047  10.351   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      14.817   9.017   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      13.277  11.684   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      15.381  11.121   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.044   3.421   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.448   4.074   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -2.758   7.393   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -4.185   2.999   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -9.735   3.183   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   56                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   55                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   15                                                  
CONECT    8    7    9   12   54                                             
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    8   13   18                                                  
CONECT   13   12   14   16   53                                             
CONECT   14   13   15                                                       
CONECT   15   14    7                                                       
CONECT   16   13   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   12   19                                                  
CONECT   19   18                                                            
CONECT   20   16   21   52                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   45                                                  
CONECT   30   29   31   42                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   32   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   36                                                            
CONECT   41   35                                                            
CONECT   42   30   43   47                                                  
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44   29                                                       
CONECT   46   43                                                            
CONECT   47   42   48                                                       
CONECT   48   47   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48                                                            
CONECT   52   20                                                            
CONECT   53   13                                                            
CONECT   54    8                                                            
CONECT   55    5                                                            
CONECT   56    2                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4R,5S)-3-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-5-hydroxy-2-{[(2R,6R)-2-methyl-3-methylidene-6-[(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-5,8,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]heptyl]oxy}oxan-4-yl]oxidanesulfonate	Generator
[(2R,3S,4R,5S)-3-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-5-hydroxy-2-{[(2R,6R)-2-methyl-3-methylidene-6-[(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-5,8,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]heptyl]oxy}oxan-4-yl]oxidanesulphonate	Generator
[(2R,3S,4R,5S)-3-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-5-hydroxy-2-{[(2R,6R)-2-methyl-3-methylidene-6-[(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-5,8,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]heptyl]oxy}oxan-4-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₃₉H₆₆O₁₆S

Average Mass

823.0000 Da

Monoisotopic Mass

822.40716 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@@H](O)[C@H](O)CO[C@H]1O[C@@H]1[C@H](OC[C@H](C)C(=C)CC[C@@H](C)[C@H]2C[C@@H](O)[C@@H]3[C@]2(C)CC[C@@H]2[C@@]4(C)CC[C@H](O)C[C@@H]4[C@@H](O)C[C@@]32O)OC[C@H](O)[C@H]1OS(O)(=O)=O

InChI Identifier

InChI=1S/C39H66O16S/c1-19(21(3)16-51-35-33(31(28(44)18-52-35)55-56(47,48)49)54-36-32(50-6)30(45)27(43)17-53-36)7-8-20(2)23-14-25(41)34-38(23,5)12-10-29-37(4)11-9-22(40)13-24(37)26(42)15-39(29,34)46/h20-36,40-46H,1,7-18H2,2-6H3,(H,47,48,49)/t20-,21+,22+,23-,24-,25-,26+,27-,28+,29-,30+,31-,32-,33+,34-,35-,36+,37+,38-,39+/m1/s1

InChI Key

LTFBZCFWCYEUOU-JUCUHGNGSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Certonardoa semiregularis	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Ergostane-skeleton
Ergosterol-skeleton
Steroidal glycoside
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-beta-hydroxysteroid
Hydroxysteroid
15-hydroxysteroid
6-hydroxysteroid
3-hydroxysteroid
O-glycosyl compound
Glycosyl compound
Disaccharide
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Tertiary alcohol
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	-0.01	ALOGPS
logP	-1	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	251.36 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	198.24 m³·mol⁻¹	ChemAxon
Polarizability	87.29 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

163104947

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Certonardoside C (NP0080516)

MOL for NP0080516 ((-)-Certonardoside C)

3D MOL for NP0080516 ((-)-Certonardoside C)

3D SDF for NP0080516 ((-)-Certonardoside C)

3D-SDF for NP0080516 ((-)-Certonardoside C)

PDB for NP0080516 ((-)-Certonardoside C)

3D PDB for NP0080516 ((-)-Certonardoside C)

SMILES for NP0080516 ((-)-Certonardoside C)

INCHI for NP0080516 ((-)-Certonardoside C)

Structure for NP0080516 ((-)-Certonardoside C)

3D Structure for NP0080516 ((-)-Certonardoside C)