NP-MRD: Showing NP-Card for (-)-Koreoside A (NP0076761)

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Record Information

Version

2.0

Created at

2022-04-28 21:57:07 UTC

Updated at

2022-04-28 21:57:07 UTC

NP-MRD ID

NP0076761

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Koreoside A

Description

[(3R,4R,5R,6S)-6-{[(1S,2R,5S,7R,11R,14S,15R)-14-acetyl-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-5-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulfonic acid belongs to the class of organic compounds known as oligosaccharide sulfates. These are carbohydrates containing between 3 and 9 sugar units, one of which bear one or more sulfate groups. (-)-Koreoside A is found in Cucumaria conicospermium, Cucumaria frondosa, Cucumaria koraiensis and Cucumaria okhotensis. It was first documented in 2022 (PMID: 35490355). Based on a literature review a significant number of articles have been published on [(3R,4R,5R,6S)-6-{[(1S,2R,5S,7R,11R,14S,15R)-14-acetyl-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-5-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulfonic acid (PMID: 35490354) (PMID: 35490353) (PMID: 35490352) (PMID: 35490351).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223572D          

 89 97  0  0  1  0            999 V2000
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  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
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M  END

     RDKit          3D

175183  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282223572D          

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    6.9354    3.1246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2157    2.3487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6838    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9641    0.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7763    0.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3081    1.4276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1202    1.2824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4005    0.5064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8687   -0.1243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0566    0.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1490   -0.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2126    0.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4929   -0.4147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9611   -1.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2414   -1.8213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0535   -1.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5853   -1.3358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3050   -0.5599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8369    0.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3975   -1.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9293   -0.8503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6490   -0.0744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1808    0.5563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9929    0.4111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2732   -0.3649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7414   -0.9956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0217   -1.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0853   -0.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5247    1.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9005    1.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4323    1.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1520    2.7388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8717    3.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9279    3.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3761    2.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3338   -2.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7096   -2.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9899   -3.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4581   -3.8587    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8274   -3.3269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9262   -4.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0888   -4.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6520    1.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    2.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5596    2.8342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2793    3.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8111    4.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6232    4.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9035    3.3197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3717    2.6890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0546    2.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157    3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1551    4.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9580    2.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672    3.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869    4.5313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9628    4.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4110    4.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9066    5.3072    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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  2  0  0  0  0
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  4 10  1  6  0  0  0
  8 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
  7 14  1  0  0  0  0
 12 15  1  6  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  2  0  0  0  0
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 11 22  1  1  0  0  0
  5 23  1  6  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  2 26  1  6  0  0  0
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 27 32  1  0  0  0  0
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 86 88  2  0  0  0  0
 86 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076761

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@H]2[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](CO[C@H]4O[C@H]4CC[C@]5(C)[C@@H]6CC[C@]7(C)[C@H](CC[C@@]7(C)C6=CC[C@H]5C4(C)C)C(C)=O)OS(O)(=O)=O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C53H86O33S3/c1-21(54)23-11-15-53(7)25-9-10-30-50(3,4)31(13-14-51(30,5)24(25)12-16-52(23,53)6)81-48-43(35(59)29(18-75-48)86-89(70,71)72)85-49-44(84-45-36(60)32(56)26(55)17-74-45)37(61)40(22(2)78-49)82-47-39(63)42(34(58)28(80-47)20-77-88(67,68)69)83-46-38(62)41(73-8)33(57)27(79-46)19-76-87(64,65)66/h9,22-24,26-49,55-63H,10-20H2,1-8H3,(H,64,65,66)(H,67,68,69)(H,70,71,72)/t22-,23-,24-,26-,27-,28-,29-,30+,31+,32+,33-,34-,35+,36-,37+,38-,39-,40-,41+,42+,43-,44-,45+,46+,47+,48+,49+,51-,52-,53+/m1/s1

> <INCHI_KEY>
KVXZMJLMKFIOSS-PDXWZLQCSA-N

> <FORMULA>
C53H86O33S3

> <MOLECULAR_WEIGHT>
1347.42

> <EXACT_MASS>
1346.421348751

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
175

> <JCHEM_AVERAGE_POLARIZABILITY>
130.32352952105146

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3R,4R,5R,6S)-6-{[(1S,2R,5S,7R,11R,14S,15R)-14-acetyl-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-6.657931521059578

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.9948936228626364

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4741506496592782

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6902614617385767

> <JCHEM_POLAR_SURFACE_AREA>
491.47000000000014

> <JCHEM_REFRACTIVITY>
290.42589999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,4R,5R,6S)-6-{[(1S,2R,5S,7R,11R,14S,15R)-14-acetyl-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-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  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.138   4.882   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.601   0.361   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.241  -0.130   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.961   3.478   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.437   4.926   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.430   6.104   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.946   5.833   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.469   4.384   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.477   3.207   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.000   1.759   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.516   1.487   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.508   2.665   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.024   2.394   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.548   0.945   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.555  -0.232   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.039   0.039   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      17.078  -1.680   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      19.064   0.674   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      19.587  -0.774   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      18.594  -1.951   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      19.117  -3.400   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.633  -3.671   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.626  -2.494   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.103  -1.045   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      22.095   0.132   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      23.142  -2.765   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      24.135  -1.587   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      23.611  -0.139   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      24.604   1.038   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      26.120   0.767   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      26.643  -0.681   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      25.651  -1.858   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      26.174  -3.307   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      28.159  -0.952   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      28.683  -2.401   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      27.113   1.945   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      24.081   2.487   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      25.074   3.664   0.000  0.00  0.00           O+0
HETATM   62  S   UNK     0      24.550   5.112   0.000  0.00  0.00           S+0
HETATM   63  O   UNK     0      24.027   6.561   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      25.999   5.636   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      23.102   4.589   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      21.156  -5.119   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      18.125  -4.577   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      18.648  -6.026   0.000  0.00  0.00           O+0
HETATM   69  S   UNK     0      17.655  -7.203   0.000  0.00  0.00           S+0
HETATM   70  O   UNK     0      16.478  -6.210   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      16.662  -8.380   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      18.832  -8.196   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      18.017   3.571   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      14.985   4.113   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      15.978   5.291   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      15.455   6.739   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      16.447   7.916   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      17.963   7.645   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      18.487   6.197   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      17.494   5.019   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      18.769   4.155   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      20.003   5.926   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      18.956   8.822   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      14.855   5.056   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      13.939   7.010   0.000  0.00  0.00           O+0
HETATM   86  S   UNK     0      13.416   8.458   0.000  0.00  0.00           S+0
HETATM   87  O   UNK     0      14.864   8.982   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      11.967   7.935   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      12.892   9.907   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   26                                                  
CONECT    3    2    4   24   25                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   23                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   22                                             
CONECT   12   11   13   15   16                                             
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12                                                            
CONECT   16   12   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   11                                                       
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   11                                                            
CONECT   23    5                                                            
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    2   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   85                                                  
CONECT   31   30   32   84                                                  
CONECT   32   31   27   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   74                                                  
CONECT   36   35   37   73                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38                                                            
CONECT   41   37   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   67                                                  
CONECT   45   44   46   66                                                  
CONECT   46   45   47   49                                                  
CONECT   47   46   42   48                                                  
CONECT   48   47                                                            
CONECT   49   46   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   60                                                  
CONECT   53   52   54   59                                                  
CONECT   54   53   55   57                                                  
CONECT   55   54   50   56                                                  
CONECT   56   55                                                            
CONECT   57   54   58                                                       
CONECT   58   57                                                            
CONECT   59   53                                                            
CONECT   60   52   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   64   65                                             
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   62                                                            
CONECT   66   45                                                            
CONECT   67   44   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   71   72                                             
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   69                                                            
CONECT   73   36                                                            
CONECT   74   35   75                                                       
CONECT   75   74   76   80                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79   83                                                  
CONECT   79   78   80   82                                                  
CONECT   80   79   75   81                                                  
CONECT   81   80                                                            
CONECT   82   79                                                            
CONECT   83   78                                                            
CONECT   84   31                                                            
CONECT   85   30   86                                                       
CONECT   86   85   87   88   89                                             
CONECT   87   86                                                            
CONECT   88   86                                                            
CONECT   89   86                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  194    0
END

View in JSmol

Synonyms

Value	Source
[(3R,4R,5R,6S)-6-{[(1S,2R,5S,7R,11R,14S,15R)-14-acetyl-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-9-en-5-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulfonate	Generator
[(3R,4R,5R,6S)-6-{[(1S,2R,5S,7R,11R,14S,15R)-14-acetyl-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-9-en-5-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-[(sulphooxy)methyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulphooxy)methyl]oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulphonate	Generator
[(3R,4R,5R,6S)-6-{[(1S,2R,5S,7R,11R,14S,15R)-14-acetyl-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-9-en-5-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-[(sulphooxy)methyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulphooxy)methyl]oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₅₃H₈₆O₃₃S₃

Average Mass

1347.4200 Da

Monoisotopic Mass

1346.42135 Da

IUPAC Name

[(3R,4R,5R,6S)-6-{[(1S,2R,5S,7R,11R,14S,15R)-14-acetyl-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@H]2[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](CO[C@H]4O[C@H]4CC[C@]5(C)[C@@H]6CC[C@]7(C)[C@H](CC[C@@]7(C)C6=CC[C@H]5C4(C)C)C(C)=O)OS(O)(=O)=O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O

InChI Identifier

InChI=1S/C53H86O33S3/c1-21(54)23-11-15-53(7)25-9-10-30-50(3,4)31(13-14-51(30,5)24(25)12-16-52(23,53)6)81-48-43(35(59)29(18-75-48)86-89(70,71)72)85-49-44(84-45-36(60)32(56)26(55)17-74-45)37(61)40(22(2)78-49)82-47-39(63)42(34(58)28(80-47)20-77-88(67,68)69)83-46-38(62)41(73-8)33(57)27(79-46)19-76-87(64,65)66/h9,22-24,26-49,55-63H,10-20H2,1-8H3,(H,64,65,66)(H,67,68,69)(H,70,71,72)/t22-,23-,24-,26-,27-,28-,29-,30+,31+,32+,33-,34-,35+,36-,37+,38-,39-,40-,41+,42+,43-,44-,45+,46+,47+,48+,49+,51-,52-,53+/m1/s1

InChI Key

KVXZMJLMKFIOSS-PDXWZLQCSA-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
Cucumaria conicospermium	Animalia	KNApSAcK
Cucumaria frondosa	LOTUS Database	35616633
Cucumaria koraiensis	Animalia	KNApSAcK
Cucumaria okhotensis	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharide sulfates. These are carbohydrates containing between 3 and 9 sugar units, one of which bear one or more sulfate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharide sulfates

Alternative Parents

Substituents

Oligosaccharide sulfate
Steroidal glycoside
20-oxosteroid
Oxosteroid
14-alpha-methylsteroid
Delta-7-steroid
Steroid
Glycosyl compound
O-glycosyl compound
Sulfuric acid ester
Alkyl sulfate
Oxane
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Ketone
Secondary alcohol
Acetal
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Polyol
Organic oxide
Aldehyde
Hydrocarbon derivative
Alcohol
Carbonyl group
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	-0.91	ALOGPS
logP	-6.7	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	491.47 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	290.43 m³·mol⁻¹	ChemAxon
Polarizability	130.32 Å³	ChemAxon
Number of Rings	9	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

21672092

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Baumbusch J, Blakey EP, Carapellotti AM, Dohmen M, Fick DM, Kagan SH, Melendez-Torres GJ, Morgan BE, Munsterman E, Resnick B, Young HM: Nurses and the decade of healthy ageing: An unprecedented opportunity. Int J Older People Nurs. 2022 May;17(3):e12469. doi: 10.1111/opn.12469. [PubMed:35490355 ]
Hill NL, Bratlee-Whitaker E, Wion RK, Madrigal C, Bhargava S, Mogle J: Factors that influence the emotional impact of memory problems in older adults: A qualitative descriptive study. Int J Older People Nurs. 2022 May;17(3):e12439. doi: 10.1111/opn.12439. Epub 2021 Dec 8. [PubMed:35490354 ]
Polastri M, Loforte A, Swol J: "Racing team" or "orchestra" approach? Two different perspectives on providing care in emergency and critical settings. Artif Organs. 2022 May 1. doi: 10.1111/aor.14274. [PubMed:35490353 ]
Wei YF, Wang L, Xia ZY, Gou M, Sun ZY, Lv WF, Tang YQ: Microbial communities in crude oil phase and filter-graded aqueous phase from a Daqing oilfield after polymer flooding. J Appl Microbiol. 2022 May 1. doi: 10.1111/jam.15603. [PubMed:35490352 ]
Authors unspecified: CORRIGENDUM. Transbound Emerg Dis. 2022 May 1. doi: 10.1111/tbed.14572. [PubMed:35490351 ]

Showing NP-Card for (-)-Koreoside A (NP0076761)

MOL for NP0076761 ((-)-Koreoside A)

3D MOL for NP0076761 ((-)-Koreoside A)

3D SDF for NP0076761 ((-)-Koreoside A)

3D-SDF for NP0076761 ((-)-Koreoside A)

PDB for NP0076761 ((-)-Koreoside A)

3D PDB for NP0076761 ((-)-Koreoside A)

SMILES for NP0076761 ((-)-Koreoside A)

INCHI for NP0076761 ((-)-Koreoside A)

Structure for NP0076761 ((-)-Koreoside A)

3D Structure for NP0076761 ((-)-Koreoside A)