NP-MRD: Showing NP-Card for eryciboside J (NP0035093)

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Record Information

Version

2.0

Created at

2021-06-20 18:38:09 UTC

Updated at

2021-06-30 00:05:53 UTC

NP-MRD ID

NP0035093

Secondary Accession Numbers

None

Natural Product Identification

Common Name

eryciboside J

Provided By

JEOL Database JEOL Logo

Description

eryciboside J is found in Erycibe hainanesis. It was first documented in 2010 (Song, S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120383D          

100103  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202120383D          

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 21 23  1  0  0  0  0
 10 11  1  1  0  0  0
  2  1  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
 16 15  1  0  0  0  0
 21 20  1  0  0  0  0
 34 36  1  6  0  0  0
 17 16  1  0  0  0  0
 19 20  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 21 65  1  1  0  0  0
 23 69  1  0  0  0  0
 24 70  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 80  1  6  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 32 81  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 26 71  1  0  0  0  0
 45 96  1  0  0  0  0
  4 54  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
 50100  1  0  0  0  0
 48 97  1  0  0  0  0
 48 98  1  0  0  0  0
 48 99  1  0  0  0  0
 19 64  1  1  0  0  0
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 42 93  1  0  0  0  0
 39 90  1  1  0  0  0
 40 91  1  0  0  0  0
 37 88  1  6  0  0  0
 38 89  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
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 12 58  1  0  0  0  0
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 44 95  1  0  0  0  0
 11 57  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 36 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035093

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])C(=O)OC([H])([H])[C@]1(O[H])C([H])([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]([H])(C(\[H])=C(/[H])[C@@]3(O[H])[C@](O[H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O17/c1-16(7-8-33(43)30(2,3)11-18(34)12-31(33,4)41)49-28-25(38)24(37)23(36)21(50-28)13-46-29-26(39)32(42,15-48-29)14-47-27(40)17-9-19(44-5)22(35)20(10-17)45-6/h7-10,16,18,21,23-26,28-29,34-39,41-43H,11-15H2,1-6H3/b8-7+/t16-,18-,21-,23-,24+,25-,26+,28-,29-,31+,32+,33+/m1/s1

> <INCHI_KEY>
HJESSUPEXNGJRW-HWQAGWBNSA-N

> <FORMULA>
C33H50O17

> <MOLECULAR_WEIGHT>
718.746

> <EXACT_MASS>
718.30480015

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
71.74894075766082

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3R,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3E)-4-[(1S,2S,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxy}oxan-2-yl]methoxy}oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-1.2236576426666672

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.66815287139977

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.43452126057941

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3589835401185653

> <JCHEM_POLAR_SURFACE_AREA>
263.74999999999994

> <JCHEM_REFRACTIVITY>
170.50290000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3E)-4-[(1S,2S,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxy}oxan-2-yl]methoxy}oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100103  0  0  0  0  0  0  0  0999 V2000
    1.2331   -5.0441    4.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -5.5231    3.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -5.3605    1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263   -5.0927    1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -4.9200    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795   -4.5772   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0900   -4.0559    0.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189   -3.4054    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609   -2.1727    1.3278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7358   -2.5923    2.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2126   -0.5162   -0.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799   -0.4305   -0.0821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3081    0.9131   -0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066    1.6223   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299    2.8734   -1.4315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5764    2.4697   -2.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    3.5578   -2.1975 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5402    3.0720   -2.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329    3.5704   -2.1960 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8287    3.5586   -3.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    2.7341   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479    1.4813   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322    0.6343    0.4606 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8005    1.5227    1.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451   -0.5251    0.0722 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6679   -1.4038   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.0608   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954   -1.4428    1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151   -1.9412    1.9661 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.8237    0.0889    1.1667 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9068    1.2268    1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -0.7193    0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9834   -5.0418   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -5.3131   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634   -5.4295   -1.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6163   -5.4704    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   -5.6845    1.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5514    3.9996   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0
 16 15  1  0
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 29 76  1  0
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 50100  1  0
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 19 64  1  1
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 11 57  1  0
  9 55  1  0
  9 56  1  0
 36 87  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.233  -5.044   4.250  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.082  -5.523   3.214  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.645  -5.361   1.927  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.326  -5.093   1.559  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.002  -4.920   0.204  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.379  -4.577  -0.233  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.769  -4.696  -1.383  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.090  -4.056   0.798  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.319  -3.405   0.426  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.561  -2.173   1.328  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.736  -2.592   2.685  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.734  -1.348   0.807  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.213  -0.516  -0.244  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.780  -0.431  -0.082  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.308   0.913  -0.070  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.707   1.622  -1.252  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.830   2.873  -1.432  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.576   2.470  -2.024  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.337   3.558  -2.197  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.540   3.072  -2.809  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.733   3.570  -2.196  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.829   3.559  -3.257  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.156   2.734  -1.020  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.748   1.481  -0.748  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.132   0.634   0.461  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.801   1.523   1.386  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.145  -0.525   0.072  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.668  -1.404  -1.111  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.519   0.061  -0.348  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.395  -1.443   1.300  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.115  -1.941   1.966  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.461  -2.663   3.146  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.189  -0.799   2.368  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.824   0.089   1.167  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.907   1.227   1.653  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.069  -0.719   0.251  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.272   4.598  -3.158  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.579   5.739  -3.354  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.606   5.080  -2.603  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.241   5.973  -3.534  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.534   3.896  -2.337  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.739   4.385  -1.741  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.473  -1.103   1.262  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.148  -1.613   1.392  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.983  -5.042  -0.789  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.301  -5.313  -0.432  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.363  -5.430  -1.292  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.104  -5.162  -2.667  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.616  -5.470   0.924  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.928  -5.684   1.276  0.00  0.00           O+0
HETATM   51  H   UNK     0       0.937  -4.004   4.079  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.356  -5.689   4.362  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.796  -5.081   5.188  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.454  -5.017   2.308  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.121  -4.137   0.579  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.319  -3.114  -0.630  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.467  -3.235   2.716  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.551  -1.961   0.415  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.152  -0.700   1.587  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.294  -0.967  -0.907  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.603   0.972  -2.130  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.759   1.896  -1.127  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.627   3.305  -0.443  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.551   4.000  -1.216  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.583   4.606  -1.868  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.534   4.175  -4.114  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.776   3.943  -2.864  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.996   2.547  -3.644  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.863   3.212  -0.345  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.048   1.005  -1.436  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.119   1.003   2.140  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.737  -1.934  -0.904  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.526  -0.815  -2.023  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.415  -2.172  -1.346  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.966   0.666   0.447  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.231  -0.740  -0.581  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.433   0.688  -1.242  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.004  -0.921   2.051  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.006  -2.310   1.012  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.579  -2.622   1.301  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.716  -3.566   2.866  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.648  -0.210   3.172  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.284  -1.237   2.809  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.031   0.826   2.175  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.513   1.809   0.814  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.423   1.905   2.341  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.209  -0.933   0.675  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.427   4.157  -4.151  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.366   5.397  -3.820  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.458   5.666  -1.687  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.542   6.607  -3.792  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.812   3.431  -3.292  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.008   5.145  -2.297  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.598  -0.382   2.080  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.185  -2.210   2.166  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.695  -4.901  -1.827  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.410  -5.898  -3.085  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.051  -5.251  -3.207  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.735  -4.141  -2.808  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.410  -5.773   0.431  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    3    1                                                       
CONECT    3    4   49    2                                                  
CONECT    4    5    3   54                                                  
CONECT    5    6   45    4                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9   10    8   55   56                                             
CONECT   10   43   12   11    9                                             
CONECT   11   10   57                                                       
CONECT   12   13   10   58   59                                             
CONECT   13   14   12                                                       
CONECT   14   43   13   15   60                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   61   62                                             
CONECT   17   41   18   16   63                                             
CONECT   18   17   19                                                       
CONECT   19   37   18   20   64                                             
CONECT   20   21   19                                                       
CONECT   21   22   23   20   65                                             
CONECT   22   21   66   67   68                                             
CONECT   23   24   21   69                                                  
CONECT   24   23   25   70                                                  
CONECT   25   24   27   26   34                                             
CONECT   26   25   71                                                       
CONECT   27   29   25   30   28                                             
CONECT   28   27   72   73   74                                             
CONECT   29   27   75   76   77                                             
CONECT   30   27   31   78   79                                             
CONECT   31   32   30   33   80                                             
CONECT   32   31   81                                                       
CONECT   33   31   34   82   83                                             
CONECT   34   35   25   33   36                                             
CONECT   35   34   84   85   86                                             
CONECT   36   34   87                                                       
CONECT   37   19   39   38   88                                             
CONECT   38   37   89                                                       
CONECT   39   37   41   40   90                                             
CONECT   40   39   91                                                       
CONECT   41   39   17   42   92                                             
CONECT   42   41   93                                                       
CONECT   43   10   14   44   94                                             
CONECT   44   43   95                                                       
CONECT   45   46    5   96                                                  
CONECT   46   47   49   45                                                  
CONECT   47   46   48                                                       
CONECT   48   47   97   98   99                                             
CONECT   49   50   46    3                                                  
CONECT   50   49  100                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    4                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   14                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   19                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   26                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
CONECT   91   40                                                            
CONECT   92   41                                                            
CONECT   93   42                                                            
CONECT   94   43                                                            
CONECT   95   44                                                            
CONECT   96   45                                                            
CONECT   97   48                                                            
CONECT   98   48                                                            
CONECT   99   48                                                            
CONECT  100   50                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  206    0
END

RDKit          3D

100103  0  0  0  0  0  0  0  0999 V2000
    1.2331   -5.0441    4.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -5.5231    3.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -5.3605    1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263   -5.0927    1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -4.9200    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795   -4.5772   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688   -4.6961   -1.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900   -4.0559    0.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189   -3.4054    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609   -2.1727    1.3278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7358   -2.5923    2.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7337   -1.3476    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126   -0.5162   -0.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799   -0.4305   -0.0821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3081    0.9131   -0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066    1.6223   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299    2.8734   -1.4315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5764    2.4697   -2.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    3.5578   -2.1975 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5402    3.0720   -2.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329    3.5704   -2.1960 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8287    3.5586   -3.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    2.7341   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479    1.4813   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322    0.6343    0.4606 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8005    1.5227    1.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451   -0.5251    0.0722 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6679   -1.4038   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.0608   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954   -1.4428    1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151   -1.9412    1.9661 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4614   -2.6630    3.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895   -0.7989    2.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237    0.0889    1.1667 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9068    1.2268    1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -0.7193    0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    4.5984   -3.1584 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5794    5.7390   -3.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063    5.0802   -2.6029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2415    5.9730   -3.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    3.8956   -2.3374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7385    4.3848   -1.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725   -1.1034    1.2615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1482   -1.6132    1.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -5.0418   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -5.3131   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634   -5.4295   -1.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043   -5.1618   -2.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163   -5.4704    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   -5.6845    1.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369   -4.0036    4.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561   -5.6894    4.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960   -5.0807    5.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -5.0167    2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209   -4.1368    0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187   -3.1139   -0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672   -3.2346    2.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5509   -1.9613    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1521   -0.6997    1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940   -0.9667   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035    0.9724   -2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593    1.8962   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274    3.3053   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    3.9996   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    4.6064   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342    4.1747   -4.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7756    3.9430   -2.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963    2.5465   -3.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8631    3.2120   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0479    1.0050   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187    1.0034    2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369   -1.9342   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256   -0.8150   -2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145   -2.1725   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665    0.6661    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₀O₁₇

Average Mass

718.7460 Da

Monoisotopic Mass

718.30480 Da

IUPAC Name

[(3R,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3E)-4-[(1S,2S,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxy}oxan-2-yl]methoxy}oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])C(=O)OC([H])([H])[C@]1(O[H])C([H])([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]([H])(C(\[H])=C(/[H])[C@@]3(O[H])[C@](O[H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C33H50O17/c1-16(7-8-33(43)30(2,3)11-18(34)12-31(33,4)41)49-28-25(38)24(37)23(36)21(50-28)13-46-29-26(39)32(42,15-48-29)14-47-27(40)17-9-19(44-5)22(35)20(10-17)45-6/h7-10,16,18,21,23-26,28-29,34-39,41-43H,11-15H2,1-6H3/b8-7+/t16-,18-,21-,23-,24+,25-,26+,28-,29-,31+,32+,33+/m1/s1

InChI Key

HJESSUPEXNGJRW-HWQAGWBNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Erycibe hainanesis	JEOL database	Song, S., et al, J. Nat. Prod. 73, 177 (2010)

Chemical Taxonomy

Classification

Not classified

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	-0.34	ALOGPS
logP	-1.2	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	8.43	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	263.75 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	170.5 m³·mol⁻¹	ChemAxon
Polarizability	71.75 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

Song, S., et al. (2010). Song, S., et al, J. Nat. Prod. 73, 177 (2010). J. Nat. Prod..

Showing NP-Card for eryciboside J (NP0035093)

MOL for NP0035093 (eryciboside J)

3D MOL for NP0035093 (eryciboside J)

3D SDF for NP0035093 (eryciboside J)

3D-SDF for NP0035093 (eryciboside J)

PDB for NP0035093 (eryciboside J)

3D PDB for NP0035093 (eryciboside J)

SMILES for NP0035093 (eryciboside J)

INCHI for NP0035093 (eryciboside J)

Structure for NP0035093 (eryciboside J)

3D Structure for NP0035093 (eryciboside J)