NP-MRD: Showing NP-Card for [(2r,3r,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-[3,5-bis(acetyloxy)-4-benzoyl-2-methyl-6-[(2s,3s,4r,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]phenoxy]oxan-2-yl]methyl acetate (NP0214009)

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Record Information

Version

2.0

Created at

2022-09-05 13:11:13 UTC

Updated at

2022-09-05 13:11:13 UTC

NP-MRD ID

NP0214009

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3r,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-[3,5-bis(acetyloxy)-4-benzoyl-2-methyl-6-[(2s,3s,4r,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]phenoxy]oxan-2-yl]methyl acetate

Description

[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[2,4-bis(acetyloxy)-3-benzoyl-5-methyl-6-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl]oxan-2-yl]methyl acetate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. [(2r,3r,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-[3,5-bis(acetyloxy)-4-benzoyl-2-methyl-6-[(2s,3s,4r,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]phenoxy]oxan-2-yl]methyl acetate is found in Melaleuca quinquenervia. Based on a literature review very few articles have been published on [(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[2,4-bis(acetyloxy)-3-benzoyl-5-methyl-6-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl]oxan-2-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052215112D          

 70 73  0  0  1  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   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
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   -4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  2  0  0  0  0
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 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
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 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  2  0  0  0  0
 10 32  1  0  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 38 40  2  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 41 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 46 51  1  0  0  0  0
 33 51  1  0  0  0  0
 51 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
  8 56  1  0  0  0  0
 56 57  1  6  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 56 61  1  0  0  0  0
 61 62  1  1  0  0  0
 62 63  1  0  0  0  0
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 63 65  2  0  0  0  0
 61 66  1  0  0  0  0
  6 66  1  0  0  0  0
 66 67  1  6  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  2  0  0  0  0
M  END

     RDKit          3D

122125  0  0  0  0  0  0  0  0999 V2000
    8.1946    2.1392   -2.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9099    1.3967   -2.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981    1.8161   -3.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6371    0.3339   -1.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253   -0.3708   -1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2877    0.5624   -1.0099 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1504   -0.1953   -0.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    0.5191   -0.6051 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5791   -1.1869    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -2.4038    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847   -2.5173    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1596   -6.5408    0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3129   -7.4949   -1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -6.6774   -2.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8783   -2.9276   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4476    4.3108   -1.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0276    0.6843   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4688    0.9471   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7806   -0.0202   -1.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0416   -0.4867    2.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7981   -1.5817    3.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3184    1.9201   -0.2079 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7612    2.7759   -1.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0342    4.7427   -2.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749    4.5893   -0.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104    1.8228    0.9234 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2864    1.8933    3.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238    1.2430    4.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874    3.1109    3.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7209    1.8311    0.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    1.5072    1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0407    2.3594    1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0231    3.1842   -2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0034    1.7151   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5954    2.2001   -3.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492   -1.2256   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725   -0.6869   -2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908    1.3437   -1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
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 69122  1  0
M  END


  Mrv1652309052215112D          

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M  END
> <DATABASE_ID>
NP0214009

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@H]1O[C@@H](OC2=C(C)C(OC(C)=O)=C(C(=O)C3=CC=CC=C3)C(OC(C)=O)=C2[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H52O24/c1-19-36(60-22(4)49)33(35(57)30-15-13-12-14-16-30)40(63-25(7)52)34(41-44(66-28(10)55)42(64-26(8)53)38(61-23(5)50)31(68-41)17-58-20(2)47)37(19)70-46-45(67-29(11)56)43(65-27(9)54)39(62-24(6)51)32(69-46)18-59-21(3)48/h12-16,31-32,38-39,41-46H,17-18H2,1-11H3/t31-,32-,38-,39-,41+,42+,43+,44+,45-,46+/m1/s1

> <INCHI_KEY>
HNDNHPSSGZMZCA-KYHTUJAGSA-N

> <FORMULA>
C46H52O24

> <MOLECULAR_WEIGHT>
988.898

> <EXACT_MASS>
988.284852554

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
95.07812395078292

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[3,5-bis(acetyloxy)-4-benzoyl-2-methyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]phenoxy]oxan-2-yl]methyl acetate

> <JCHEM_LOGP>
1.3605911540000006

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.977548634094878

> <JCHEM_POLAR_SURFACE_AREA>
307.75999999999993

> <JCHEM_REFRACTIVITY>
224.39510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[3,5-bis(acetyloxy)-4-benzoyl-2-methyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]phenoxy]oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.909  -3.374   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.672  -9.240   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.471  -7.861   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   66                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   56                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   32                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   27                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   18   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   10   33                                                  
CONECT   33   32   34   51                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   35   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   46   33   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56    8   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   56   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   61    6   67                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  146    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3R,4R,5S,6S)-3,4,5-Tris(acetyloxy)-6-[2,4-bis(acetyloxy)-3-benzoyl-5-methyl-6-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl]oxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₄₆H₅₂O₂₄

Average Mass

988.8980 Da

Monoisotopic Mass

988.28485 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@H]1O[C@@H](OC2=C(C)C(OC(C)=O)=C(C(=O)C3=CC=CC=C3)C(OC(C)=O)=C2[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

InChI Identifier

InChI=1S/C46H52O24/c1-19-36(60-22(4)49)33(35(57)30-15-13-12-14-16-30)40(63-25(7)52)34(41-44(66-28(10)55)42(64-26(8)53)38(61-23(5)50)31(68-41)17-58-20(2)47)37(19)70-46-45(67-29(11)56)43(65-27(9)54)39(62-24(6)51)32(69-46)18-59-21(3)48/h12-16,31-32,38-39,41-46H,17-18H2,1-11H3/t31-,32-,38-,39-,41+,42+,43+,44+,45-,46+/m1/s1

InChI Key

HNDNHPSSGZMZCA-KYHTUJAGSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Melaleuca quinquenervia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Benzophenone
Diphenylmethane
Aryl-phenylketone
O-glycosyl compound
C-glycosyl compound
Phenol ester
Aryl ketone
Phenol ether
Phenoxy compound
Benzoyl
Toluene
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Carboxylic acid ester
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Ether
Carbonyl group
Hydrocarbon derivative
Organic oxide
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

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

162869182

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3r,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-[3,5-bis(acetyloxy)-4-benzoyl-2-methyl-6-[(2s,3s,4r,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]phenoxy]oxan-2-yl]methyl acetate (NP0214009)

MOL for NP0214009 ([(2r,3r,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-[3,5-bis(acetyloxy)-4-benzoyl-2-methyl-6-[(2s,3s,4r,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]phenoxy]oxan-2-yl]methyl acetate)

3D MOL for NP0214009 ([(2r,3r,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-[3,5-bis(acetyloxy)-4-benzoyl-2-methyl-6-[(2s,3s,4r,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]phenoxy]oxan-2-yl]methyl acetate)

3D SDF for NP0214009 ([(2r,3r,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-[3,5-bis(acetyloxy)-4-benzoyl-2-methyl-6-[(2s,3s,4r,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]phenoxy]oxan-2-yl]methyl acetate)

3D-SDF for NP0214009 ([(2r,3r,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-[3,5-bis(acetyloxy)-4-benzoyl-2-methyl-6-[(2s,3s,4r,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]phenoxy]oxan-2-yl]methyl acetate)

PDB for NP0214009 ([(2r,3r,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-[3,5-bis(acetyloxy)-4-benzoyl-2-methyl-6-[(2s,3s,4r,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]phenoxy]oxan-2-yl]methyl acetate)

3D PDB for NP0214009 ([(2r,3r,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-[3,5-bis(acetyloxy)-4-benzoyl-2-methyl-6-[(2s,3s,4r,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]phenoxy]oxan-2-yl]methyl acetate)

SMILES for NP0214009 ([(2r,3r,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-[3,5-bis(acetyloxy)-4-benzoyl-2-methyl-6-[(2s,3s,4r,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]phenoxy]oxan-2-yl]methyl acetate)

INCHI for NP0214009 ([(2r,3r,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-[3,5-bis(acetyloxy)-4-benzoyl-2-methyl-6-[(2s,3s,4r,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]phenoxy]oxan-2-yl]methyl acetate)

Structure for NP0214009 ([(2r,3r,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-[3,5-bis(acetyloxy)-4-benzoyl-2-methyl-6-[(2s,3s,4r,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]phenoxy]oxan-2-yl]methyl acetate)

3D Structure for NP0214009 ([(2r,3r,4s,5r,6s)-3,4,5-tris(acetyloxy)-6-[3,5-bis(acetyloxy)-4-benzoyl-2-methyl-6-[(2s,3s,4r,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]phenoxy]oxan-2-yl]methyl acetate)