Np mrd loader

Showing NP-Card for Certonardoside A (NP0026081)

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Record Information
Version2.0
Created at2021-06-19 18:01:59 UTC
Updated at2021-06-29 23:51:24 UTC
NP-MRD IDNP0026081
Secondary Accession NumbersNone
Natural Product Identification
Common NameCertonardoside A
Provided ByJEOL DatabaseJEOL Logo
Description Certonardoside A is found in Certonardoa semiregularis. Certonardoside A was first documented in 2002 (Wang, W., et al.).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0026081 (Certonardoside A)


  Mrv1652306192120023D          

123128  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0026081 (Certonardoside A)

     RDKit          3D

123128  0  0  0  0  0  0  0  0999 V2000
    2.4635   -0.2312   -5.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    0.5947   -4.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956    1.6904   -4.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578    1.5845   -4.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    2.5829   -3.2199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0959    3.9309   -3.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2810    2.1218   -2.6274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2296    1.3570   -3.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    0.4986   -2.6930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9531   -0.8930   -2.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582    0.8636   -1.2585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0952   -0.1028   -0.1030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4300   -1.3526   -0.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -0.4145   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0026081 (Certonardoside A)


  Mrv1652306192120023D          

123128  0  0  0  0            999 V2000
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    2.2947    0.6978    5.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883   -0.6176    3.2015 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0916   -1.7230    3.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745   -2.9526    3.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296   -1.0078   -6.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135   -0.1683   -6.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993    2.6616   -4.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117    1.6706   -3.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    0.5572   -3.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838    1.7495   -5.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560    2.7685   -2.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950    3.8457   -4.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843    4.6895   -3.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    4.3017   -4.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149    3.0385   -2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    2.0810   -4.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993    0.7274   -4.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050    0.7191   -2.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898   -1.0468   -3.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997    1.8010   -1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -1.5489   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1844    0.5152   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9093   -0.9811   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5544   -2.2303    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6494   -1.8650    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424    0.4974    2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2492   -1.1578    3.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2133   -3.0113    3.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070    0.6601    4.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509   -1.9277    6.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905    0.6615    5.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394   -0.9416    5.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    0.6972    3.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207    1.5914    3.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272   -2.0803    3.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240   -1.3731    2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699   -2.2902    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    1.5020    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891    0.2507    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1877    2.2233   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321    2.8898    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431    0.3958   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315   -0.5971   -2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313   -0.6241   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8881   -0.4770   -5.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1454    1.7392   -6.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038    2.5411   -4.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4195    1.4261   -5.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396    1.1474   -2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -0.0742   -3.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2215   -3.3508   -2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3681   -4.2388   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -3.1393   -2.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409   -5.1588   -1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372   -3.5385    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4675   -1.1981    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971    1.3265    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344    2.5883    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    2.1632    3.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    3.0408    4.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    0.6797    3.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215   -0.1887    5.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -0.6414    3.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -3.7293    4.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538   -3.2385    2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   -2.8801    4.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0026081

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[S](=O)(=O)O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])OC([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@@](O[H])(C([H])([H])[C@]([H])(O[H])[C@@]4([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]34C([H])([H])[H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H66O17S/c1-18(20(3)15-52-35-33(31(26(44)17-53-35)56-57(48,49)50)55-36-32(51-6)30(46)25(43)16-54-36)7-8-19(2)21-13-23(41)34-37(21,4)12-10-27-38(5)11-9-22(40)29(45)28(38)24(42)14-39(27,34)47/h19-36,40-47H,1,7-17H2,2-6H3,(H,48,49,50)/t19-,20+,21-,22+,23-,24+,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+/m1/s1

> <INCHI_KEY>
ZADHQGHCYVGCBA-OCMFSDEVSA-N

> <FORMULA>
C39H66O17S

> <MOLECULAR_WEIGHT>
839.0

> <EXACT_MASS>
838.402071839

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
85.5758438616175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-2.045120304906101

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.642740662442215

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7204446730349003

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9068873779044164

> <JCHEM_POLAR_SURFACE_AREA>
271.59

> <JCHEM_REFRACTIVITY>
199.49930000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0026081 (Certonardoside A)

     RDKit          3D

123128  0  0  0  0  0  0  0  0999 V2000
    2.4635   -0.2312   -5.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    0.5947   -4.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956    1.6904   -4.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578    1.5845   -4.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    2.5829   -3.2199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0959    3.9309   -3.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2810    2.1218   -2.6274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2296    1.3570   -3.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    0.4986   -2.6930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9531   -0.8930   -2.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582    0.8636   -1.2585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0952   -0.1028   -0.1030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4300   -1.3526   -0.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -0.4145   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9894   -1.2270    1.1892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4086   -1.3920    1.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667   -0.4964    2.4759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1539   -1.1235    3.7549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7226   -2.4749    3.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7726   -0.2969    4.9957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1903   -0.9935    6.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756   -0.0246    5.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088    0.5801    3.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165   -0.2531    2.5288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1976   -1.5647    2.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459    0.5798    1.2369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1832    1.0908    1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732    1.9481   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    1.2186   -1.3566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2790    0.0323   -1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    0.4290   -4.6253 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3449    1.6030   -5.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828    0.2196   -3.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576   -0.8025   -2.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -1.1319   -1.2376 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0026081 (Certonardoside A)

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.463  -0.231  -5.817  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.046   0.595  -4.927  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.296   1.690  -4.181  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.758   1.585  -4.193  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.083   2.583  -3.220  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.096   3.931  -3.937  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.281   2.122  -2.627  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.230   1.357  -3.588  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.150   0.499  -2.693  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.953  -0.893  -2.925  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.758   0.864  -1.258  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.095  -0.103  -0.103  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.430  -1.353  -0.328  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.600  -0.415  -0.052  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.989  -1.227   1.189  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.409  -1.392   1.189  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.567  -0.496   2.476  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.154  -1.123   3.755  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.723  -2.475   3.945  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.773  -0.297   4.996  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.190  -0.994   6.172  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.276  -0.025   5.095  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.709   0.580   3.809  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.017  -0.253   2.529  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.198  -1.565   2.614  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.646   0.580   1.237  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.183   1.091   1.191  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.873   1.948  -0.054  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.246   1.219  -1.357  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.279   0.032  -1.542  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.541   0.429  -4.625  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.345   1.603  -5.190  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.883   0.220  -3.134  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.058  -0.803  -2.576  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.431  -1.132  -1.238  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.352  -2.215  -1.220  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.867  -3.378  -1.890  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.342  -3.572  -1.876  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.091  -4.981  -1.943  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.707  -2.930  -0.636  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.280  -2.877  -0.811  0.00  0.00           O+0
HETATM   42  S   UNK     0       0.352  -3.980  -0.076  0.00  0.00           S+0
HETATM   43  O   UNK     0       0.400  -3.728   1.344  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.685  -5.266  -0.647  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.122  -3.586  -0.579  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.172  -1.478  -0.423  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.458  -1.281   0.984  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.386  -0.630   1.677  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.188   0.683   1.136  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.063   1.664   1.694  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.757   1.892   3.176  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.876   3.012   3.340  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.098   0.659   3.799  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.295   0.698   5.221  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.688  -0.618   3.201  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.092  -1.723   3.908  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.775  -2.953   3.694  0.00  0.00           C+0
HETATM   58  H   UNK     0       3.030  -1.008  -6.324  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.414  -0.168  -6.079  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.599   2.662  -4.587  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.612   1.671  -3.132  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.495   0.557  -3.935  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.384   1.750  -5.211  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.756   2.769  -2.374  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.795   3.846  -4.776  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.484   4.689  -3.249  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.858   4.302  -4.325  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.815   3.038  -2.331  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.820   2.081  -4.161  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.699   0.727  -4.307  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.205   0.719  -2.884  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.090  -1.047  -3.879  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.300   1.801  -1.044  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.610  -1.549  -1.282  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.184   0.515  -0.073  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.909  -0.981  -0.940  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.554  -2.230   1.144  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.649  -1.865   0.372  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.042   0.497   2.427  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.249  -1.158   3.706  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.213  -3.011   3.296  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.307   0.660   4.972  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.951  -1.928   6.003  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.091   0.662   5.932  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.739  -0.942   5.366  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.627   0.697   3.940  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.121   1.591   3.694  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.327  -2.080   3.568  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.124  -1.373   2.525  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.470  -2.290   1.847  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.247   1.502   1.308  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.489   0.251   1.242  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.975   1.712   2.068  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.188   2.223  -0.054  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.432   2.890   0.024  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.743   0.396  -1.682  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.532  -0.597  -2.399  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.231  -0.624  -0.673  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.888  -0.477  -5.143  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.145   1.739  -6.259  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.104   2.541  -4.678  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.420   1.426  -5.073  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.740   1.147  -2.568  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.936  -0.074  -3.043  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.927  -0.277  -0.759  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.221  -3.351  -2.928  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.368  -4.239  -1.431  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.901  -3.139  -2.782  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.141  -5.159  -1.784  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.937  -3.539   0.248  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.396  -2.726  -0.173  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.386  -0.785  -0.737  0.00  0.00           H+0
HETATM  113  H   UNK     0       1.468  -1.198   1.499  0.00  0.00           H+0
HETATM  114  H   UNK     0       4.097   1.327   1.557  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.934   2.588   1.121  0.00  0.00           H+0
HETATM  116  H   UNK     0       3.681   2.163   3.699  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.665   3.041   4.294  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.010   0.680   3.653  0.00  0.00           H+0
HETATM  119  H   UNK     0       2.022  -0.189   5.536  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.769  -0.641   3.394  0.00  0.00           H+0
HETATM  121  H   UNK     0       2.267  -3.729   4.273  0.00  0.00           H+0
HETATM  122  H   UNK     0       2.754  -3.239   2.642  0.00  0.00           H+0
HETATM  123  H   UNK     0       3.809  -2.880   4.044  0.00  0.00           H+0
CONECT    1    2   58   59                                                  
CONECT    2    3   31    1                                                  
CONECT    3    4    2   60   61                                             
CONECT    4    5    3   62   63                                             
CONECT    5    7    4    6   64                                             
CONECT    6    5   65   66   67                                             
CONECT    7   29    8    5   68                                             
CONECT    8    7    9   69   70                                             
CONECT    9   10   11    8   71                                             
CONECT   10    9   72                                                       
CONECT   11   12   29    9   73                                             
CONECT   12   11   14   13   26                                             
CONECT   13   12   74                                                       
CONECT   14   15   12   75   76                                             
CONECT   15   17   14   16   77                                             
CONECT   16   15   78                                                       
CONECT   17   24   15   18   79                                             
CONECT   18   20   17   19   80                                             
CONECT   19   18   81                                                       
CONECT   20   18   22   21   82                                             
CONECT   21   20   83                                                       
CONECT   22   23   20   84   85                                             
CONECT   23   24   22   86   87                                             
CONECT   24   17   26   23   25                                             
CONECT   25   24   88   89   90                                             
CONECT   26   27   24   12   91                                             
CONECT   27   26   28   92   93                                             
CONECT   28   29   27   94   95                                             
CONECT   29   28    7   30   11                                             
CONECT   30   29   96   97   98                                             
CONECT   31    2   33   32   99                                             
CONECT   32   31  100  101  102                                             
CONECT   33   31   34  103  104                                             
CONECT   34   33   35                                                       
CONECT   35   46   36   34  105                                             
CONECT   36   37   35                                                       
CONECT   37   38   36  106  107                                             
CONECT   38   40   37   39  108                                             
CONECT   39   38  109                                                       
CONECT   40   41   46   38  110                                             
CONECT   41   40   42                                                       
CONECT   42   41   44   43   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42  111                                                       
CONECT   46   47   35   40  112                                             
CONECT   47   46   48                                                       
CONECT   48   55   49   47  113                                             
CONECT   49   50   48                                                       
CONECT   50   51   49  114  115                                             
CONECT   51   53   50   52  116                                             
CONECT   52   51  117                                                       
CONECT   53   55   51   54  118                                             
CONECT   54   53  119                                                       
CONECT   55   48   53   56  120                                             
CONECT   56   55   57                                                       
CONECT   57   56  121  122  123                                             
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    3                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    5                                                            
CONECT   65    6                                                            
CONECT   66    6                                                            
CONECT   67    6                                                            
CONECT   68    7                                                            
CONECT   69    8                                                            
CONECT   70    8                                                            
CONECT   71    9                                                            
CONECT   72   10                                                            
CONECT   73   11                                                            
CONECT   74   13                                                            
CONECT   75   14                                                            
CONECT   76   14                                                            
CONECT   77   15                                                            
CONECT   78   16                                                            
CONECT   79   17                                                            
CONECT   80   18                                                            
CONECT   81   19                                                            
CONECT   82   20                                                            
CONECT   83   21                                                            
CONECT   84   22                                                            
CONECT   85   22                                                            
CONECT   86   23                                                            
CONECT   87   23                                                            
CONECT   88   25                                                            
CONECT   89   25                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   27                                                            
CONECT   93   27                                                            
CONECT   94   28                                                            
CONECT   95   28                                                            
CONECT   96   30                                                            
CONECT   97   30                                                            
CONECT   98   30                                                            
CONECT   99   31                                                            
CONECT  100   32                                                            
CONECT  101   32                                                            
CONECT  102   32                                                            
CONECT  103   33                                                            
CONECT  104   33                                                            
CONECT  105   35                                                            
CONECT  106   37                                                            
CONECT  107   37                                                            
CONECT  108   38                                                            
CONECT  109   39                                                            
CONECT  110   40                                                            
CONECT  111   45                                                            
CONECT  112   46                                                            
CONECT  113   48                                                            
CONECT  114   50                                                            
CONECT  115   50                                                            
CONECT  116   51                                                            
CONECT  117   52                                                            
CONECT  118   53                                                            
CONECT  119   54                                                            
CONECT  120   55                                                            
CONECT  121   57                                                            
CONECT  122   57                                                            
CONECT  123   57                                                            
MASTER        0    0    0    0    0    0    0    0  123    0  256    0
END
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3D PDB for NP0026081 (Certonardoside A)

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SMILES for NP0026081 (Certonardoside A)
[H]O[C@]1([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[S](=O)(=O)O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])OC([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@@](O[H])(C([H])([H])[C@]([H])(O[H])[C@@]4([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]34C([H])([H])[H])[C@]12[H]
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INCHI for NP0026081 (Certonardoside A)
InChI=1S/C39H66O17S/c1-18(20(3)15-52-35-33(31(26(44)17-53-35)56-57(48,49)50)55-36-32(51-6)30(46)25(43)16-54-36)7-8-19(2)21-13-23(41)34-37(21,4)12-10-27-38(5)11-9-22(40)29(45)28(38)24(42)14-39(27,34)47/h19-36,40-47H,1,7-17H2,2-6H3,(H,48,49,50)/t19-,20+,21-,22+,23-,24+,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+/m1/s1
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SynonymsNot Available
Chemical FormulaC39H66O17S
Average Mass839.0000 Da
Monoisotopic Mass838.40207 Da
IUPAC Name[(2R,3R,4S,5R)-3-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-5-hydroxy-2-{[(2R,6R)-2-methyl-3-methylidene-6-[(1R,2S,5S,6R,7S,8S,10S,11S,12R,14R,15R)-5,6,8,10,12-pentahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptyl]oxy}oxan-4-yl]oxidanesulfonic acid
Traditional Name[(2R,3R,4S,5R)-3-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-5-hydroxy-2-{[(2R,6R)-2-methyl-3-methylidene-6-[(1R,2S,5S,6R,7S,8S,10S,11S,12R,14R,15R)-5,6,8,10,12-pentahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptyl]oxy}oxan-4-yl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
[H]O[C@]1([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[S](=O)(=O)O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])OC([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@@](O[H])(C([H])([H])[C@]([H])(O[H])[C@@]4([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]34C([H])([H])[H])[C@]12[H]
InChI Identifier
InChI=1S/C39H66O17S/c1-18(20(3)15-52-35-33(31(26(44)17-53-35)56-57(48,49)50)55-36-32(51-6)30(46)25(43)16-54-36)7-8-19(2)21-13-23(41)34-37(21,4)12-10-27-38(5)11-9-22(40)29(45)28(38)24(42)14-39(27,34)47/h19-36,40-47H,1,7-17H2,2-6H3,(H,48,49,50)/t19-,20+,21-,22+,23-,24+,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+/m1/s1
InChI KeyZADHQGHCYVGCBA-OCMFSDEVSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Certonardoa semiregularisJEOL database
    • Wang, W., et al, J. Nat. Prod. 65, 1649 (2002)
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.57ALOGPS
logP-2ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)-1.7ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area271.59 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity199.5 m³·mol⁻¹ChemAxon
Polarizability85.58 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Wang, W., et al. (2002). Wang, W., et al, J. Nat. Prod. 65, 1649 (2002). J. Nat. Prod..