NP-MRD: Showing NP-Card for 6'-O-feruloylgoodyeroside (NP0042476)

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Record Information

Version

2.0

Created at

2021-06-21 00:07:47 UTC

Updated at

2021-06-30 00:17:34 UTC

NP-MRD ID

NP0042476

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6'-O-feruloylgoodyeroside

Provided By

JEOL Database JEOL Logo

Description

6'-O-feruloylgoodyeroside is found in Sarracenia purpurea L. (pitcher plant). 6'-O-feruloylgoodyeroside was first documented in 2013 (Muhammad, A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102073D          

 55 57  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212102073D          

 55 57  0  0  0  0            999 V2000
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   -3.5945   -1.6530    3.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121   -1.9595    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1445   -2.9187   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093   -1.9199   -2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   -3.1284   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398   -1.5989   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048   -4.0456   -3.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816   -2.8526   -4.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355   -5.6698    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207   -5.6025   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9373   -4.0975    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8948   -6.4009    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6983   -4.5934    2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9085   -4.3974    3.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572    3.8546    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221    5.5706    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889    4.8031   -2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0  0  0  0
 24 25  1  0  0  0  0
 22 23  1  0  0  0  0
 11 10  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  1  0  0  0  0
 29 30  1  0  0  0  0
 30  3  2  0  0  0  0
  3  4  1  0  0  0  0
 16 21  1  0  0  0  0
  4  5  2  0  0  0  0
 21 19  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  2  0  0  0  0
 19 18  1  0  0  0  0
  5  6  1  0  0  0  0
 14 22  1  0  0  0  0
  6  7  2  0  0  0  0
 22 24  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 24 26  1  0  0  0  0
  8  9  2  0  0  0  0
 26 12  1  0  0  0  0
 30 31  1  0  0  0  0
 12 13  1  0  0  0  0
  3  2  1  0  0  0  0
 13 14  1  0  0  0  0
 19 20  2  0  0  0  0
  2  1  1  0  0  0  0
 16 15  1  0  0  0  0
 12 11  1  0  0  0  0
 14 15  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 16 42  1  6  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 23 48  1  0  0  0  0
 14 41  1  6  0  0  0
 26 51  1  1  0  0  0
 27 52  1  0  0  0  0
 24 49  1  6  0  0  0
 25 50  1  0  0  0  0
 22 47  1  1  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  6  0  0  0
 29 54  1  0  0  0  0
  4 35  1  0  0  0  0
 28 53  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
 31 55  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042476

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])OC(=O)C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O11/c1-27-13-6-10(2-4-12(13)21)3-5-15(22)29-9-14-17(24)18(25)19(26)20(31-14)30-11-7-16(23)28-8-11/h2-6,11,14,17-21,24-26H,7-9H2,1H3/b5-3+/t11-,14-,17-,18+,19-,20-/m1/s1

> <INCHI_KEY>
MIIUJRYDSPEEHK-PMTGHCNISA-N

> <FORMULA>
C20H24O11

> <MOLECULAR_WEIGHT>
440.401

> <EXACT_MASS>
440.131861593

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.08228294709966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(3R)-5-oxooxolan-3-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
0.032373643666668145

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.21381093805864

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.865828898765544

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490924970571585

> <JCHEM_POLAR_SURFACE_AREA>
161.21

> <JCHEM_REFRACTIVITY>
101.94070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(3R)-5-oxooxolan-3-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 57  0  0  0  0  0  0  0  0999 V2000
    1.6802    1.5215   -3.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    2.8168   -2.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520    2.9805   -1.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331    2.0096   -1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399    2.3063    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063    1.2593    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703    0.9794    2.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804   -0.1195    2.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933   -0.3787    4.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075   -0.7846    2.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9214   -1.9579    2.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933   -2.6743    1.4737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7591   -3.0411    0.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -3.6139   -0.6906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4482   -3.9088   -1.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943   -2.7412   -2.2101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6265   -2.2932   -1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568   -1.6105   -2.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079   -2.0347   -3.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305   -1.6499   -4.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -3.0302   -3.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -4.9352   -0.2903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7814   -5.5256   -1.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0783   -4.6692    0.8378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6216   -5.9052    1.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4118   -3.9239    1.9993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4068   -3.5728    2.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    3.5945    0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    4.5710    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    4.2551   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761    5.2309   -1.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    0.7679   -2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404    1.2584   -3.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    1.5511   -4.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    1.0092   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    0.6822    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842    1.5275    2.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340   -2.6137    2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945   -1.6530    3.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121   -1.9595    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1445   -2.9187   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093   -1.9199   -2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   -3.1284   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398   -1.5989   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048   -4.0456   -3.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816   -2.8526   -4.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355   -5.6698    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207   -5.6025   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9373   -4.0975    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8948   -6.4009    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6983   -4.5934    2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9085   -4.3974    3.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572    3.8546    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221    5.5706    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889    4.8031   -2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 24 25  1  0
 22 23  1  0
 11 10  1  0
 18 17  1  0
 17 16  1  0
 29 30  1  0
 30  3  2  0
  3  4  1  0
 16 21  1  0
  4  5  2  0
 21 19  1  0
  5 28  1  0
 28 29  2  0
 19 18  1  0
  5  6  1  0
 14 22  1  0
  6  7  2  0
 22 24  1  0
  7  8  1  0
  8 10  1  0
 24 26  1  0
  8  9  2  0
 26 12  1  0
 30 31  1  0
 12 13  1  0
  3  2  1  0
 13 14  1  0
 19 20  2  0
  2  1  1  0
 16 15  1  0
 12 11  1  0
 14 15  1  0
 17 43  1  0
 17 44  1  0
 16 42  1  6
 21 45  1  0
 21 46  1  0
 23 48  1  0
 14 41  1  6
 26 51  1  1
 27 52  1  0
 24 49  1  6
 25 50  1  0
 22 47  1  1
 11 38  1  0
 11 39  1  0
 12 40  1  6
 29 54  1  0
  4 35  1  0
 28 53  1  0
  6 36  1  0
  7 37  1  0
 31 55  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.680   1.522  -3.573  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.765   2.817  -2.984  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.152   2.981  -1.768  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.433   2.010  -1.069  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.140   2.306   0.180  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.906   1.259   0.866  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770   0.979   2.172  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.480  -0.120   2.860  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.293  -0.379   4.039  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.308  -0.785   2.020  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.921  -1.958   2.589  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.693  -2.674   1.474  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.759  -3.041   0.440  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.403  -3.614  -0.691  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.448  -3.909  -1.721  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.794  -2.741  -2.210  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.627  -2.293  -1.351  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.257  -1.611  -2.239  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.008  -2.035  -3.511  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.631  -1.650  -4.487  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.108  -3.030  -3.526  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.082  -4.935  -0.290  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.781  -5.526  -1.396  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.078  -4.669   0.838  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.622  -5.905   1.326  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.412  -3.924   1.999  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.407  -3.573   2.961  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.003   3.595   0.715  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.712   4.571   0.021  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.280   4.255  -1.207  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.976   5.231  -1.867  0.00  0.00           O+0
HETATM   32  H   UNK     0       2.158   0.768  -2.938  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.640   1.258  -3.793  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.224   1.551  -4.522  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.316   1.009  -1.472  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.575   0.682   0.234  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.084   1.528   2.809  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.134  -2.614   2.979  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.595  -1.653   3.397  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.412  -1.960   1.051  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.144  -2.919  -1.107  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.509  -1.920  -2.355  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.097  -3.128  -0.879  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.940  -1.599  -0.568  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.705  -4.046  -3.579  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.782  -2.853  -4.368  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.336  -5.670   0.036  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.121  -5.603  -2.113  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.937  -4.098   0.464  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.895  -6.401   0.528  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.698  -4.593   2.496  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.909  -4.397   3.128  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.457   3.855   1.668  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.822   5.571   0.430  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.289   4.803  -2.688  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    3    1                                                       
CONECT    3   30    4    2                                                  
CONECT    4    3    5   35                                                  
CONECT    5    4   28    6                                                  
CONECT    6    5    7   36                                                  
CONECT    7    6    8   37                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10   11    8                                                       
CONECT   11   10   12   38   39                                             
CONECT   12   26   13   11   40                                             
CONECT   13   12   14                                                       
CONECT   14   22   13   15   41                                             
CONECT   15   16   14                                                       
CONECT   16   17   21   15   42                                             
CONECT   17   18   16   43   44                                             
CONECT   18   17   19                                                       
CONECT   19   21   18   20                                                  
CONECT   20   19                                                            
CONECT   21   16   19   45   46                                             
CONECT   22   23   14   24   47                                             
CONECT   23   22   48                                                       
CONECT   24   25   22   26   49                                             
CONECT   25   24   50                                                       
CONECT   26   27   24   12   51                                             
CONECT   27   26   52                                                       
CONECT   28    5   29   53                                                  
CONECT   29   30   28   54                                                  
CONECT   30   29    3   31                                                  
CONECT   31   30   55                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    4                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   14                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   21                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   28                                                            
CONECT   54   29                                                            
CONECT   55   31                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

RDKit          3D

55 57  0  0  0  0  0  0  0  0999 V2000
    1.6802    1.5215   -3.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    2.8168   -2.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0823   -4.9352   -0.2903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7814   -5.5256   -1.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6216   -5.9052    1.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4118   -3.9239    1.9993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4068   -3.5728    2.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    3.5945    0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    4.5710    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    4.2551   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761    5.2309   -1.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5945   -1.6530    3.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121   -1.9595    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1445   -2.9187   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093   -1.9199   -2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   -3.1284   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7048   -4.0456   -3.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816   -2.8526   -4.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355   -5.6698    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207   -5.6025   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9373   -4.0975    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8948   -6.4009    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6983   -4.5934    2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9085   -4.3974    3.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572    3.8546    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221    5.5706    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889    4.8031   -2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0
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 18 17  1  0
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 16 21  1  0
  4  5  2  0
 21 19  1  0
  5 28  1  0
 28 29  2  0
 19 18  1  0
  5  6  1  0
 14 22  1  0
  6  7  2  0
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  7  8  1  0
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  8  9  2  0
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 30 31  1  0
 12 13  1  0
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 19 20  2  0
  2  1  1  0
 16 15  1  0
 12 11  1  0
 14 15  1  0
 17 43  1  0
 17 44  1  0
 16 42  1  6
 21 45  1  0
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 23 48  1  0
 14 41  1  6
 26 51  1  1
 27 52  1  0
 24 49  1  6
 25 50  1  0
 22 47  1  1
 11 38  1  0
 11 39  1  0
 12 40  1  6
 29 54  1  0
  4 35  1  0
 28 53  1  0
  6 36  1  0
  7 37  1  0
 31 55  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₁₁

Average Mass

440.4010 Da

Monoisotopic Mass

440.13186 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(3R)-5-oxooxolan-3-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(3R)-5-oxooxolan-3-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])OC(=O)C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C20H24O11/c1-27-13-6-10(2-4-12(13)21)3-5-15(22)29-9-14-17(24)18(25)19(26)20(31-14)30-11-7-16(23)28-8-11/h2-6,11,14,17-21,24-26H,7-9H2,1H3/b5-3+/t11-,14-,17-,18+,19-,20-/m1/s1

InChI Key

MIIUJRYDSPEEHK-PMTGHCNISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Sarracenia purpurea	JEOL database	Muhammad, A., et al, Phytochem. 94, 238 (2013)

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	-0.17	ALOGPS
logP	0.032	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	101.94 m³·mol⁻¹	ChemAxon
Polarizability	43.08 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Muhammad, A., et al. (2013). Muhammad, A., et al, Phytochem. 94, 238 (2013). Phytochem..

Showing NP-Card for 6'-O-feruloylgoodyeroside (NP0042476)

MOL for NP0042476 (6'-O-feruloylgoodyeroside)

3D MOL for NP0042476 (6'-O-feruloylgoodyeroside)

3D SDF for NP0042476 (6'-O-feruloylgoodyeroside)

3D-SDF for NP0042476 (6'-O-feruloylgoodyeroside)

PDB for NP0042476 (6'-O-feruloylgoodyeroside)

3D PDB for NP0042476 (6'-O-feruloylgoodyeroside)

SMILES for NP0042476 (6'-O-feruloylgoodyeroside)

INCHI for NP0042476 (6'-O-feruloylgoodyeroside)

Structure for NP0042476 (6'-O-feruloylgoodyeroside)

3D Structure for NP0042476 (6'-O-feruloylgoodyeroside)