NP-MRD: Showing NP-Card for 4'-Cinnamoylmussatioside (NP0051559)

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Record Information

Version

2.0

Created at

2022-04-27 22:52:43 UTC

Updated at

2022-04-27 22:52:43 UTC

NP-MRD ID

NP0051559

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4'-Cinnamoylmussatioside

Description

(2R,3S,4R,5R,6R)-5-hydroxy-2-methyl-6-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}-4-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl (2E)-3-phenylprop-2-enoate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 4'-Cinnamoylmussatioside is found in Mussatia spp. Based on a literature review very few articles have been published on (2R,3S,4R,5R,6R)-5-hydroxy-2-methyl-6-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}-4-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl (2E)-3-phenylprop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282200522D          

 50 54  0  0  1  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.5737    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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  9 14  1  0  0  0  0
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 11 27  1  1  0  0  0
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 31 34  1  6  0  0  0
 30 35  1  6  0  0  0
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 10 37  1  6  0  0  0
  4 38  1  6  0  0  0
 38 39  1  0  0  0  0
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 41 42  2  0  0  0  0
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 41 46  1  0  0  0  0
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  3 48  1  6  0  0  0
  2 49  1  6  0  0  0
  1 50  1  1  0  0  0
M  END

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
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    5.8959    2.7427    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 74  1  0
 26 75  1  1
 27 76  1  0
 28 77  1  6
 30 78  1  6
 32 79  1  0
 32 80  1  0
 33 81  1  1
 34 82  1  0
 35 83  1  6
 36 84  1  0
 37 85  1  6
 38 86  1  0
 39 87  1  6
 43 88  1  0
 44 89  1  0
 46 90  1  0
 47 91  1  0
 48 92  1  0
 49 93  1  0
 50 94  1  0
M  END


  Mrv1652304282200522D          

 50 54  0  0  1  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  1  0  0  0
 12 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 11 27  1  1  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  6  0  0  0
 30 35  1  6  0  0  0
 29 36  1  6  0  0  0
 10 37  1  6  0  0  0
  4 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 44 47  1  0  0  0  0
  3 48  1  6  0  0  0
  2 49  1  6  0  0  0
  1 50  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0051559

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCC3=CC=C(O)C=C3)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@H]1OC(=O)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O16/c1-17-30(49-23(37)12-9-18-5-3-2-4-6-18)31(50-33-27(41)24(38)21(36)15-45-33)29(43)34(47-17)46-16-22-25(39)26(40)28(42)32(48-22)44-14-13-19-7-10-20(35)11-8-19/h2-12,17,21-22,24-36,38-43H,13-16H2,1H3/b12-9+/t17-,21-,22-,24-,25-,26+,27-,28+,29-,30+,31-,32-,33-,34-/m1/s1

> <INCHI_KEY>
YQECXCJMTXVAQP-WVBZNEPLSA-N

> <FORMULA>
C34H44O16

> <MOLECULAR_WEIGHT>
708.71

> <EXACT_MASS>
708.262935337

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
71.37274035720398

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6R)-5-hydroxy-2-methyl-6-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}-4-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
0.589620621666667

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.7976940956182

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.191190350512047

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580662145623

> <JCHEM_POLAR_SURFACE_AREA>
243.51999999999995

> <JCHEM_REFRACTIVITY>
168.9112

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6R)-5-hydroxy-2-methyl-6-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}-4-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -12.003   2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -18.672   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -18.672   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.004   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -13.337   1.540   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -17.338   2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -17.338  -0.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    6   50                                                  
CONECT    2    1    3   49                                                  
CONECT    3    2    4   48                                                  
CONECT    4    3    5   38                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   37                                                  
CONECT   11   10   12   27                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13                                                            
CONECT   16   12   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   11   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   31                                                            
CONECT   35   30                                                            
CONECT   36   29                                                            
CONECT   37   10                                                            
CONECT   38    4   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47   44                                                            
CONECT   48    3                                                            
CONECT   49    2                                                            
CONECT   50    1                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Value	Source
(2R,3S,4R,5R,6R)-5-Hydroxy-2-methyl-6-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}-4-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl (2E)-3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₃₄H₄₄O₁₆

Average Mass

708.7100 Da

Monoisotopic Mass

708.26294 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCC3=CC=C(O)C=C3)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@H]1OC(=O)\C=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C34H44O16/c1-17-30(49-23(37)12-9-18-5-3-2-4-6-18)31(50-33-27(41)24(38)21(36)15-45-33)29(43)34(47-17)46-16-22-25(39)26(40)28(42)32(48-22)44-14-13-19-7-10-20(35)11-8-19/h2-12,17,21-22,24-36,38-43H,13-16H2,1H3/b12-9+/t17-,21-,22-,24-,25-,26+,27-,28+,29-,30+,31-,32-,33-,34-/m1/s1

InChI Key

YQECXCJMTXVAQP-WVBZNEPLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mussatia spp.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Cinnamic acid ester
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Tyrosol derivative
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
Oxane
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.28	ALOGPS
logP	0.59	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	10.19	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	243.52 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	168.91 m³·mol⁻¹	ChemAxon
Polarizability	71.37 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162860236

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 4'-Cinnamoylmussatioside (NP0051559)

MOL for NP0051559 (4'-Cinnamoylmussatioside)

3D MOL for NP0051559 (4'-Cinnamoylmussatioside)

3D SDF for NP0051559 (4'-Cinnamoylmussatioside)

3D-SDF for NP0051559 (4'-Cinnamoylmussatioside)

PDB for NP0051559 (4'-Cinnamoylmussatioside)

3D PDB for NP0051559 (4'-Cinnamoylmussatioside)

SMILES for NP0051559 (4'-Cinnamoylmussatioside)

INCHI for NP0051559 (4'-Cinnamoylmussatioside)

Structure for NP0051559 (4'-Cinnamoylmussatioside)

3D Structure for NP0051559 (4'-Cinnamoylmussatioside)