NP-MRD: Showing NP-Card for Cucumarioside A3-2 (NP0079865)

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Record Information

Version

2.0

Created at

2022-04-29 00:56:32 UTC

Updated at

2022-04-29 00:56:32 UTC

NP-MRD ID

NP0079865

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cucumarioside A3-2

Description

[(3R,4R,5R,6S)-6-{[(1R,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-6-(hydroxymethyl)-4-methoxyoxan-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. Cucumarioside A3-2 is found in Cucumaria conicospermium. Based on a literature review very few articles have been published on [(3R,4R,5R,6S)-6-{[(1R,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-6-(hydroxymethyl)-4-methoxyoxan-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.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292202562D          

 85 93  0  0  1  0            999 V2000
   15.6647    2.9310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1966    2.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9163    1.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1041    1.3792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5723    2.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8526    2.7858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3208    3.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6011    4.1924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8238    0.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0117    0.4580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7314   -0.3179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2632   -0.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9193   -0.4631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3875    0.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6678    0.9435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4799    1.0887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7602    1.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    1.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3238    1.4290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.2314    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0435    0.6531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5754    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  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
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
 10  9  1  1  0  0  0
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 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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M  END

     RDKit          3D

171179  0  0  0  0  0  0  0  0999 V2000
    6.0567   -3.8031   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985   -4.8299   -1.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2462   -3.8389   -4.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181   -5.6472   -2.9997 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4026   -5.7501   -2.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -5.9868   -2.6477 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1771   -4.9084   -2.2688 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292202562D          

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    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6708    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481    2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7284    3.3211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5405    3.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8208    4.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2890    4.8730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4769    4.7278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1966    3.9518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450    5.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5693    5.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0723    2.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6390   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1708   -1.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8905   -2.6457    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6664   -2.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6102   -3.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1146   -2.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4481    0.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0087    2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5405    1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9450    3.7069    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
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  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 10 16  1  0  0  0  0
 16 17  1  6  0  0  0
 15 18  1  1  0  0  0
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 43 44  1  0  0  0  0
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  2 83  1  6  0  0  0
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  1 85  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0079865

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H](O)[C@@H](CO)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/C53H86O30S2/c1-21(55)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)78-48-43(35(60)29(19-73-48)83-85(68,69)70)82-49-44(81-45-36(61)32(57)26(56)18-72-45)37(62)40(22(2)75-49)79-47-39(64)42(34(59)28(77-47)20-74-84(65,66)67)80-46-38(63)41(71-8)33(58)27(17-54)76-46/h9,22-24,26-49,54,56-64H,10-20H2,1-8H3,(H,65,66,67)(H,68,69,70)/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>
WFUDTYDDBBOARM-WNQXYEDUSA-N

> <FORMULA>
C53H86O30S2

> <MOLECULAR_WEIGHT>
1267.36

> <EXACT_MASS>
1266.464533717

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
127.1871344288599

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3R,4R,5R,6S)-6-{[(1R,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-6-(hydroxymethyl)-4-methoxyoxan-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>
0.01

> <JCHEM_LOGP>
-4.904012483975184

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.7210773583101444

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3243177234194343

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726879792889875

> <JCHEM_POLAR_SURFACE_AREA>
448.1000000000001

> <JCHEM_REFRACTIVITY>
280.43410000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,4R,5R,6S)-6-{[(1R,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-6-(hydroxymethyl)-4-methoxyoxan-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                                 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      29.241   5.471   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.234   4.294   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.710   2.846   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.194   2.574   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      27.202   3.752   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      27.725   5.200   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.732   6.377   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      27.255   7.826   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      27.671   1.126   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      26.155   0.855   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.632  -0.593   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      26.625  -1.771   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      24.116  -0.864   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      23.123   0.313   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      23.647   1.761   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.162   2.032   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      25.686   3.481   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      22.654   2.939   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      21.138   2.667   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.145   3.845   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.629   3.574   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.106   2.125   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      19.099   0.948   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      20.615   1.219   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.607   0.042   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.590   1.854   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.067   0.406   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.551   0.135   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.028  -1.314   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.059  -0.771   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      18.575  -0.500   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      17.529  -3.397   0.000  0.00  0.00           O+0
HETATM   35  S   UNK     0      17.006  -4.846   0.000  0.00  0.00           S+0
HETATM   36  O   UNK     0      18.454  -5.369   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      15.557  -4.322   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      16.483  -6.294   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.831   3.743   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.191   3.252   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.452  -1.269   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.355   2.629   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      17.636   4.751   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      18.160   6.199   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      19.676   6.471   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      20.199   7.919   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      19.206   9.096   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      17.690   8.825   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      17.167   7.377   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      16.697  10.002   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      19.729  10.545   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      20.668   5.293   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      23.593  -2.313   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      24.586  -3.490   0.000  0.00  0.00           O+0
HETATM   78  S   UNK     0      24.062  -4.939   0.000  0.00  0.00           S+0
HETATM   79  O   UNK     0      25.511  -5.462   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      23.539  -6.387   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      22.614  -4.415   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      30.703   1.668   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      31.750   4.565   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      32.742   3.388   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      29.764   6.920   0.000  0.00  0.00           O+0
CONECT    1    2    6   85                                                  
CONECT    2    1    3   83                                                  
CONECT    3    2    4   82                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   76                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   10   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   75                                                  
CONECT   21   20   22   65                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24                                                            
CONECT   26   22   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   39                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   27   33                                                  
CONECT   33   32                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   28   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   51   64                                             
CONECT   44   43   45   48                                                  
CONECT   45   44   40   46   47                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   44   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   43   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   58   63                                             
CONECT   55   54   50   56   62                                             
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   54   59                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   55                                                            
CONECT   63   54                                                            
CONECT   64   43                                                            
CONECT   65   21   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   74                                                  
CONECT   70   69   71   73                                                  
CONECT   71   70   66   72                                                  
CONECT   72   71                                                            
CONECT   73   70                                                            
CONECT   74   69                                                            
CONECT   75   20                                                            
CONECT   76   13   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79   80   81                                             
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   78                                                            
CONECT   82    3                                                            
CONECT   83    2   84                                                       
CONECT   84   83                                                            
CONECT   85    1                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  186    0
END

View in JSmol

Synonyms

Value	Source
[(3R,4R,5R,6S)-6-{[(1R,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-6-(hydroxymethyl)-4-methoxyoxan-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-{[(1R,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-6-(hydroxymethyl)-4-methoxyoxan-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-{[(1R,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-6-(hydroxymethyl)-4-methoxyoxan-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

C₅₃H₈₆O₃₀S₂

Average Mass

1267.3600 Da

Monoisotopic Mass

1266.46453 Da

IUPAC Name

[(3R,4R,5R,6S)-6-{[(1R,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-6-(hydroxymethyl)-4-methoxyoxan-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](CO)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/C53H86O30S2/c1-21(55)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)78-48-43(35(60)29(19-73-48)83-85(68,69)70)82-49-44(81-45-36(61)32(57)26(56)18-72-45)37(62)40(22(2)75-49)79-47-39(64)42(34(59)28(77-47)20-74-84(65,66)67)80-46-38(63)41(71-8)33(58)27(17-54)76-46/h9,22-24,26-49,54,56-64H,10-20H2,1-8H3,(H,65,66,67)(H,68,69,70)/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

WFUDTYDDBBOARM-WNQXYEDUSA-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

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
14-alpha-methylsteroid
Oxosteroid
Delta-7-steroid
Steroid
Glycosyl compound
O-glycosyl compound
Sulfuric acid ester
Oxane
Alkyl sulfate
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
Ketone
Secondary alcohol
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Aldehyde
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Organic oxide
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	-4.9	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	448.1 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	280.43 m³·mol⁻¹	ChemAxon
Polarizability	127.19 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

9095606

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10920358

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cucumarioside A3-2 (NP0079865)

MOL for NP0079865 (Cucumarioside A3-2)

3D MOL for NP0079865 (Cucumarioside A3-2)

3D SDF for NP0079865 (Cucumarioside A3-2)

3D-SDF for NP0079865 (Cucumarioside A3-2)

PDB for NP0079865 (Cucumarioside A3-2)

3D PDB for NP0079865 (Cucumarioside A3-2)

SMILES for NP0079865 (Cucumarioside A3-2)

INCHI for NP0079865 (Cucumarioside A3-2)

Structure for NP0079865 (Cucumarioside A3-2)

3D Structure for NP0079865 (Cucumarioside A3-2)