NP-MRD: Showing NP-Card for Certonardoside G (NP0080519)

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Record Information

Version

2.0

Created at

2022-04-29 01:31:39 UTC

Updated at

2022-04-29 01:31:39 UTC

NP-MRD ID

NP0080519

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Certonardoside G

Description

[(1S,2R,5S,6R,7R,8S,10R,11S,12R,14R,15R)-5,6,12-trihydroxy-14-[(2R,5S)-5-{[(2S,3R,4S,5R)-4-hydroxy-3-{[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy}-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-8-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 G is found in Certonardoa semiregularis. Based on a literature review very few articles have been published on [(1S,2R,5S,6R,7R,8S,10R,11S,12R,14R,15R)-5,6,12-trihydroxy-14-[(2R,5S)-5-{[(2S,3R,4S,5R)-4-hydroxy-3-{[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy}-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-8-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203312D          

 56 61  0  0  1  0            999 V2000
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9323   -0.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -1.1451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698   -0.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312   -1.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8687   -1.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1230   -0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    3.1540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5109    3.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282    3.6924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8998    4.2873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6422    3.9274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5294    3.1102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7172    2.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242    2.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9167    2.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3697    4.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546    5.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3853    5.6312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2401    6.4433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8708    6.9751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6467    6.6948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7920    5.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1613    5.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2775    7.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0534    6.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7256    7.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4642    6.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190    7.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327    2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763   -0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    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  1  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 19  1  6  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  6  0  0  0
 20 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 32 34  1  6  0  0  0
 34 35  1  0  0  0  0
 31 36  1  6  0  0  0
 30 37  1  1  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
 41 44  1  1  0  0  0
 44 45  1  0  0  0  0
 40 46  1  6  0  0  0
 39 47  1  1  0  0  0
 47 48  1  0  0  0  0
 27 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 24 52  1  1  0  0  0
 17 53  1  6  0  0  0
  5 54  1  6  0  0  0
  3 55  1  6  0  0  0
  2 56  1  6  0  0  0
M  END

     RDKit          3D

124129  0  0  0  0  0  0  0  0999 V2000
    5.2826    4.2547    2.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530    3.2942    1.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921    3.8546    0.7288 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5360    3.2514    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006    2.1537   -0.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574    1.5511   -0.4429 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0888    0.3789   -1.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2904   -0.7325   -0.3770 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3389   -1.8119   -0.8244 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0187   -1.4933   -0.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -2.4630   -0.0426 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6270   -1.6936    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658   -2.3097    2.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -3.1163    1.9748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6923   -3.5305    3.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684   -2.5759    1.2390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6391   -3.6021    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9332   -3.1054    0.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170   -1.4448    0.3636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2983   -0.4163    0.4669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2408   -0.5872   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6455    0.6104   -1.4408 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5149    1.1065    1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -0.0441    1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193   -1.3589    1.5526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0903   -1.3994    2.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855   -3.1783   -1.0300 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2772   -3.9334   -2.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461   -2.1832   -1.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8165   -2.0208   -2.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951   -2.0601   -2.0598 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.1518   -3.9563   -3.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6170   -3.0196    2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0926    1.2559    2.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3917    0.7977    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2623    2.4504    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9171    1.9775    0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7217    0.1857    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1160   -4.1294   -1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
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 55123  1  1
 56124  1  0
M  END


  Mrv1652304292203312D          

 56 61  0  0  1  0            999 V2000
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   -4.4642    6.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190    7.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  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  1  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
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  8 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 19  1  6  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  6  0  0  0
 20 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 32 34  1  6  0  0  0
 34 35  1  0  0  0  0
 31 36  1  6  0  0  0
 30 37  1  1  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
 41 44  1  1  0  0  0
 44 45  1  0  0  0  0
 40 46  1  6  0  0  0
 39 47  1  1  0  0  0
 47 48  1  0  0  0  0
 27 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 24 52  1  1  0  0  0
 17 53  1  6  0  0  0
  5 54  1  6  0  0  0
  3 55  1  6  0  0  0
  2 56  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0080519

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@@H](CO)O[C@@H]2O[C@@H](CC[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@@H]4C[C@H](OS(O)(=O)=O)[C@H]5[C@@H](O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(C)C)[C@H](OC)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H68O16S/c1-18(2)25(52-37-35(32(44)27(16-40)53-37)54-36-34(50-7)33(45)28(49-6)17-51-36)9-8-19(3)22-15-24(42)29-20-14-26(55-56(46,47)48)30-31(43)23(41)11-13-38(30,4)21(20)10-12-39(22,29)5/h18-37,40-45H,8-17H2,1-7H3,(H,46,47,48)/t19-,20-,21+,22-,23+,24-,25+,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-,36+,37+,38-,39-/m1/s1

> <INCHI_KEY>
RIAGLOBDMGZGLN-SURPLWOISA-N

> <FORMULA>
C39H68O16S

> <MOLECULAR_WEIGHT>
825.02

> <EXACT_MASS>
824.422807284

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
89.22626910432362

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,5S,6R,7R,8S,10R,11S,12R,14R,15R)-5,6,12-trihydroxy-14-[(2R,5S)-5-{[(2S,3R,4S,5R)-4-hydroxy-3-{[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy}-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
0.1986542549355649

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.632296274493065

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4427616556025535

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5932591874443224

> <JCHEM_POLAR_SURFACE_AREA>
240.35999999999996

> <JCHEM_REFRACTIVITY>
198.20250000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,5S,6R,7R,8S,10R,11S,12R,14R,15R)-5,6,12-trihydroxy-14-[(2R,5S)-5-{[(2S,3R,4S,5R)-4-hydroxy-3-{[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy}-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-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       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.474  -0.960   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       4.481  -2.138   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0       3.304  -1.145   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.658  -3.130   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.488  -3.315   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.230  -0.006   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.083   6.098   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.609   5.887   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.554   7.103   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -8.079   6.893   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.146   8.003   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.532   7.331   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.321   5.806   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.806   5.535   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -11.432   4.739   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -12.911   5.167   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -11.890   8.057   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -8.875   9.519   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -10.053  10.512   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.782  12.028   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.959  13.020   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.407  12.497   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.678  10.981   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -11.501   9.988   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -13.585  13.490   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -15.033  12.967   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -10.688  14.536   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -8.333  12.551   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -8.062  14.067   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.189   4.461   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.244   3.245   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.714   4.250   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       7.982  -0.054   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   56                                                  
CONECT    3    2    4   55                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   54                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   19                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    8   17   22                                                  
CONECT   17   16   18   20   53                                             
CONECT   18   17   19                                                       
CONECT   19   18    7                                                       
CONECT   20   17   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   16   23                                                  
CONECT   23   22                                                            
CONECT   24   20   25   52                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   49                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   29                                                       
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   31                                                            
CONECT   37   30   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   47                                                  
CONECT   40   39   41   46                                                  
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44   41   45                                                       
CONECT   45   44                                                            
CONECT   46   40                                                            
CONECT   47   39   48                                                       
CONECT   48   47                                                            
CONECT   49   27   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   24                                                            
CONECT   53   17                                                            
CONECT   54    5                                                            
CONECT   55    3                                                            
CONECT   56    2                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Value	Source
[(1S,2R,5S,6R,7R,8S,10R,11S,12R,14R,15R)-5,6,12-Trihydroxy-14-[(2R,5S)-5-{[(2S,3R,4S,5R)-4-hydroxy-3-{[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy}-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-8-yl]oxidanesulfonate	Generator
[(1S,2R,5S,6R,7R,8S,10R,11S,12R,14R,15R)-5,6,12-Trihydroxy-14-[(2R,5S)-5-{[(2S,3R,4S,5R)-4-hydroxy-3-{[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy}-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-8-yl]oxidanesulphonate	Generator
[(1S,2R,5S,6R,7R,8S,10R,11S,12R,14R,15R)-5,6,12-Trihydroxy-14-[(2R,5S)-5-{[(2S,3R,4S,5R)-4-hydroxy-3-{[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy}-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-8-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₃₉H₆₈O₁₆S

Average Mass

825.0200 Da

Monoisotopic Mass

824.42281 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@@H](CO)O[C@@H]2O[C@@H](CC[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@@H]4C[C@H](OS(O)(=O)=O)[C@H]5[C@@H](O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(C)C)[C@H](OC)[C@H]1O

InChI Identifier

InChI=1S/C39H68O16S/c1-18(2)25(52-37-35(32(44)27(16-40)53-37)54-36-34(50-7)33(45)28(49-6)17-51-36)9-8-19(3)22-15-24(42)29-20-14-26(55-56(46,47)48)30-31(43)23(41)11-13-38(30,4)21(20)10-12-39(22,29)5/h18-37,40-45H,8-17H2,1-7H3,(H,46,47,48)/t19-,20-,21+,22-,23+,24-,25+,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-,36+,37+,38-,39-/m1/s1

InChI Key

RIAGLOBDMGZGLN-SURPLWOISA-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

Steroidal glycoside
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Sulfated steroid skeleton
3-beta-hydroxysteroid
Hydroxysteroid
15-hydroxysteroid
4-hydroxysteroid
3-hydroxysteroid
O-glycosyl compound
Glycosyl compound
Disaccharide
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Tetrahydrofuran
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
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	-0.03	ALOGPS
logP	0.2	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-0.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	240.36 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	198.2 m³·mol⁻¹	ChemAxon
Polarizability	89.23 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

163105815

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Certonardoside G (NP0080519)

MOL for NP0080519 (Certonardoside G)

3D MOL for NP0080519 (Certonardoside G)

3D SDF for NP0080519 (Certonardoside G)

3D-SDF for NP0080519 (Certonardoside G)

PDB for NP0080519 (Certonardoside G)

3D PDB for NP0080519 (Certonardoside G)

SMILES for NP0080519 (Certonardoside G)

INCHI for NP0080519 (Certonardoside G)

Structure for NP0080519 (Certonardoside G)

3D Structure for NP0080519 (Certonardoside G)