NP-MRD: Showing NP-Card for rubrumoside B (NP0041069)

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Record Information

Version

2.0

Created at

2021-06-20 23:04:38 UTC

Updated at

2021-06-30 00:15:22 UTC

NP-MRD ID

NP0041069

Secondary Accession Numbers

None

Natural Product Identification

Common Name

rubrumoside B

Provided By

JEOL Database JEOL Logo

Description

Rubrumoside B 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. rubrumoside B is found in Acer rubrum. rubrumoside B was first documented in 2012 (Yuan, T., et al.). Based on a literature review very few articles have been published on Rubrumoside B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101043D          

 56 58  0  0  0  0            999 V2000
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    0.4818   -0.1951    3.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -0.3816    2.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785   -0.0671    3.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -0.9839    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -1.5398    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015   -2.0431   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   -2.5332   -1.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  7  2  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212101043D          

 56 58  0  0  0  0            999 V2000
    0.4230    0.4601    4.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -0.1951    3.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7785   -0.0671    3.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9109   -0.9696    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794   -0.4005    0.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8875   -0.1626    5.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    1.4407    4.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -1.5553    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -1.1847   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222    0.9957   -2.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263    2.7090   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303    1.5429   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927    4.6817    2.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972    5.4430    4.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5435    3.7428    2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    1.7477    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2881    2.0576   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033   -0.0208   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412    0.7936   -3.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -0.7892   -4.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -2.4266   -4.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -2.5217   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405   -3.8561   -2.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -2.4874   -2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645   -1.5074   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956   -0.1994    1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  2  0  0  0  0
 20 22  1  0  0  0  0
  3  4  2  0  0  0  0
 16 14  1  0  0  0  0
 33  5  2  0  0  0  0
 14 15  2  0  0  0  0
 33 34  1  0  0  0  0
 20 21  1  0  0  0  0
 31 32  2  0  0  0  0
 18 19  1  0  0  0  0
  3  2  1  0  0  0  0
 22 23  1  0  0  0  0
  5  6  1  0  0  0  0
 14 13  1  0  0  0  0
  2  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7 31  1  0  0  0  0
 22 24  2  0  0  0  0
  7  8  1  0  0  0  0
 24 16  1  0  0  0  0
 32 33  1  0  0  0  0
 16 17  2  0  0  0  0
  5  3  1  0  0  0  0
 17 18  1  0  0  0  0
  9 29  1  0  0  0  0
 29 27  1  0  0  0  0
 27 25  1  0  0  0  0
 25 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 12 13  1  0  0  0  0
  9  8  1  0  0  0  0
 11 12  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
  6 38  1  0  0  0  0
 34 56  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 24 47  1  0  0  0  0
 17 43  1  0  0  0  0
 21 45  1  0  0  0  0
 19 44  1  0  0  0  0
 23 46  1  0  0  0  0
 26 49  1  0  0  0  0
 28 51  1  0  0  0  0
 30 53  1  0  0  0  0
  9 39  1  6  0  0  0
 25 48  1  1  0  0  0
 27 50  1  6  0  0  0
 29 52  1  1  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 11 40  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0041069

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C(O[H])=C1O[H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([H])C(C(=O)OC([H])([H])[H])=C(O[H])C([H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O13/c1-31-20(30)10-6-9(2-3-11(10)22)33-21-18(28)17(27)16(26)14(34-21)7-32-19(29)8-4-12(23)15(25)13(24)5-8/h2-6,14,16-18,21-28H,7H2,1H3/t14-,16-,17+,18-,21-/m1/s1

> <INCHI_KEY>
FPWPVILCOCJFEJ-YUZRNDJPSA-N

> <FORMULA>
C21H22O13

> <MOLECULAR_WEIGHT>
482.394

> <EXACT_MASS>
482.106040768

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.33424674554391

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-3-(methoxycarbonyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
1.3361279270000002

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.001750633524237

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.10260846825849

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649110481349452

> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999996

> <JCHEM_REFRACTIVITY>
109.95420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-3-(methoxycarbonyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
    0.4230    0.4601    4.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -0.1951    3.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -0.3816    2.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785   -0.0671    3.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -0.9839    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -1.5398    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015   -2.0431   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   -2.5332   -1.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987   -1.5040   -1.9277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5748   -0.3923   -1.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    0.6802   -1.8777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3797    1.8590   -0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    2.2672   -0.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666    3.0431    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914    3.4569    1.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955    3.3338    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    4.2228    2.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425    4.5227    2.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380    5.3853    3.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    3.9484    2.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    4.2628    2.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    3.0588    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649    2.5218    0.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    2.7451    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545    0.2080   -2.5277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0030    1.2239   -3.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -1.0490   -3.3663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4463   -1.5584   -3.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598   -2.1209   -2.5569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1429   -3.2155   -3.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823   -2.0624   -1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403   -1.5140   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -0.9696    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794   -0.4005    0.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297    0.6059    4.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875   -0.1626    5.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    1.4407    4.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -1.5553    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -1.1847   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222    0.9957   -2.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263    2.7090   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303    1.5429   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927    4.6817    2.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972    5.4430    4.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5435    3.7428    2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    1.7477    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2881    2.0576   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033   -0.0208   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412    0.7936   -3.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -0.7892   -4.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -2.4266   -4.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -2.5217   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405   -3.8561   -2.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -2.4874   -2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645   -1.5074   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956   -0.1994    1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  2  0
 20 22  1  0
  3  4  2  0
 16 14  1  0
 33  5  2  0
 14 15  2  0
 33 34  1  0
 20 21  1  0
 31 32  2  0
 18 19  1  0
  3  2  1  0
 22 23  1  0
  5  6  1  0
 14 13  1  0
  2  1  1  0
  6  7  2  0
  7 31  1  0
 22 24  2  0
  7  8  1  0
 24 16  1  0
 32 33  1  0
 16 17  2  0
  5  3  1  0
 17 18  1  0
  9 29  1  0
 29 27  1  0
 27 25  1  0
 25 11  1  0
 11 10  1  0
 10  9  1  0
 25 26  1  0
 27 28  1  0
 29 30  1  0
 12 13  1  0
  9  8  1  0
 11 12  1  0
 31 54  1  0
 32 55  1  0
  6 38  1  0
 34 56  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 24 47  1  0
 17 43  1  0
 21 45  1  0
 19 44  1  0
 23 46  1  0
 26 49  1  0
 28 51  1  0
 30 53  1  0
  9 39  1  6
 25 48  1  1
 27 50  1  6
 29 52  1  1
 12 41  1  0
 12 42  1  0
 11 40  1  6
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       0.423   0.460   4.348  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.482  -0.195   3.079  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.737  -0.382   2.611  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.779  -0.067   3.171  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.732  -0.984   1.257  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.573  -1.540   0.705  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.602  -2.043  -0.597  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.556  -2.533  -1.144  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.199  -1.504  -1.928  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.575  -0.392  -1.114  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.149   0.680  -1.878  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.380   1.859  -0.927  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.098   2.267  -0.402  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.167   3.043   0.706  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.191   3.457   1.223  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.196   3.334   1.231  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.295   4.223   2.315  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.543   4.523   2.842  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.638   5.385   3.894  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.687   3.948   2.308  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.903   4.263   2.851  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.597   3.059   1.243  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.765   2.522   0.780  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.357   2.745   0.693  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.454   0.208  -2.528  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.003   1.224  -3.368  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.193  -1.049  -3.366  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.446  -1.558  -3.848  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.460  -2.121  -2.557  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.143  -3.216  -3.431  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.782  -2.062  -1.336  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.940  -1.514  -0.790  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.911  -0.970   0.494  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.079  -0.401   0.929  0.00  0.00           O+0
HETATM   35  H   UNK     0      -0.630   0.606   4.605  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.888  -0.163   5.119  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.907   1.441   4.299  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.363  -1.555   1.257  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.508  -1.185  -2.722  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.422   0.996  -2.639  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.826   2.709  -1.453  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.030   1.543  -0.102  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.593   4.682   2.744  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.597   5.443   4.082  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.543   3.743   2.322  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.571   1.748   0.218  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.288   2.058  -0.145  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.203  -0.021  -1.759  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.741   0.794  -3.846  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.618  -0.789  -4.264  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.236  -2.427  -4.248  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.123  -2.522  -1.781  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.641  -3.856  -2.890  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.803  -2.487  -2.336  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.865  -1.507  -1.362  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.996  -0.199   1.890  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3    1                                                       
CONECT    3    4    2    5                                                  
CONECT    4    3                                                            
CONECT    5   33    6    3                                                  
CONECT    6    5    7   38                                                  
CONECT    7    6   31    8                                                  
CONECT    8    7    9                                                       
CONECT    9   29   10    8   39                                             
CONECT   10   11    9                                                       
CONECT   11   25   10   12   40                                             
CONECT   12   13   11   41   42                                             
CONECT   13   14   12                                                       
CONECT   14   16   15   13                                                  
CONECT   15   14                                                            
CONECT   16   14   24   17                                                  
CONECT   17   16   18   43                                                  
CONECT   18   20   19   17                                                  
CONECT   19   18   44                                                       
CONECT   20   18   22   21                                                  
CONECT   21   20   45                                                       
CONECT   22   20   23   24                                                  
CONECT   23   22   46                                                       
CONECT   24   22   16   47                                                  
CONECT   25   27   11   26   48                                             
CONECT   26   25   49                                                       
CONECT   27   29   25   28   50                                             
CONECT   28   27   51                                                       
CONECT   29    9   27   30   52                                             
CONECT   30   29   53                                                       
CONECT   31   32    7   54                                                  
CONECT   32   31   33   55                                                  
CONECT   33    5   34   32                                                  
CONECT   34   33   56                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    6                                                            
CONECT   39    9                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   17                                                            
CONECT   44   19                                                            
CONECT   45   21                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
CONECT   51   28                                                            
CONECT   52   29                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
CONECT   55   32                                                            
CONECT   56   34                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

RDKit          3D

56 58  0  0  0  0  0  0  0  0999 V2000
    0.4230    0.4601    4.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -0.1951    3.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -0.3816    2.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785   -0.0671    3.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -0.9839    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -1.5398    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015   -2.0431   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   -2.5332   -1.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987   -1.5040   -1.9277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5748   -0.3923   -1.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    0.6802   -1.8777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3797    1.8590   -0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    2.2672   -0.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666    3.0431    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914    3.4569    1.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955    3.3338    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    4.2228    2.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425    4.5227    2.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380    5.3853    3.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    3.9484    2.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    4.2628    2.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    3.0588    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649    2.5218    0.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    2.7451    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545    0.2080   -2.5277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0030    1.2239   -3.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -1.0490   -3.3663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4463   -1.5584   -3.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598   -2.1209   -2.5569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1429   -3.2155   -3.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823   -2.0624   -1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403   -1.5140   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -0.9696    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794   -0.4005    0.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297    0.6059    4.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875   -0.1626    5.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    1.4407    4.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -1.5553    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -1.1847   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222    0.9957   -2.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263    2.7090   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303    1.5429   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927    4.6817    2.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972    5.4430    4.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5435    3.7428    2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    1.7477    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2881    2.0576   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033   -0.0208   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412    0.7936   -3.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -0.7892   -4.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -2.4266   -4.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -2.5217   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405   -3.8561   -2.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -2.4874   -2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645   -1.5074   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956   -0.1994    1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  2  0
 20 22  1  0
  3  4  2  0
 16 14  1  0
 33  5  2  0
 14 15  2  0
 33 34  1  0
 20 21  1  0
 31 32  2  0
 18 19  1  0
  3  2  1  0
 22 23  1  0
  5  6  1  0
 14 13  1  0
  2  1  1  0
  6  7  2  0
  7 31  1  0
 22 24  2  0
  7  8  1  0
 24 16  1  0
 32 33  1  0
 16 17  2  0
  5  3  1  0
 17 18  1  0
  9 29  1  0
 29 27  1  0
 27 25  1  0
 25 11  1  0
 11 10  1  0
 10  9  1  0
 25 26  1  0
 27 28  1  0
 29 30  1  0
 12 13  1  0
  9  8  1  0
 11 12  1  0
 31 54  1  0
 32 55  1  0
  6 38  1  0
 34 56  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 24 47  1  0
 17 43  1  0
 21 45  1  0
 19 44  1  0
 23 46  1  0
 26 49  1  0
 28 51  1  0
 30 53  1  0
  9 39  1  6
 25 48  1  1
 27 50  1  6
 29 52  1  1
 12 41  1  0
 12 42  1  0
 11 40  1  6
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₁₃

Average Mass

482.3940 Da

Monoisotopic Mass

482.10604 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-3-(methoxycarbonyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Traditional Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-3-(methoxycarbonyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C(O[H])=C1O[H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([H])C(C(=O)OC([H])([H])[H])=C(O[H])C([H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C21H22O13/c1-31-20(30)10-6-9(2-3-11(10)22)33-21-18(28)17(27)16(26)14(34-21)7-32-19(29)8-4-12(23)15(25)13(24)5-8/h2-6,14,16-18,21-28H,7H2,1H3/t14-,16-,17+,18-,21-/m1/s1

InChI Key

FPWPVILCOCJFEJ-YUZRNDJPSA-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
Acer rubrum	JEOL database	Yuan, T., et al, Tetrahedron 68, 959 (2012)

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
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
O-glycosyl compound
Benzoate ester
Salicylic acid or derivatives
4-alkoxyphenol
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Monosaccharide
Oxane
Vinylogous acid
Methyl ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxide
Hydrocarbon derivative
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	0.82	ALOGPS
logP	1.34	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	109.95 m³·mol⁻¹	ChemAxon
Polarizability	44.33 Å³	ChemAxon
Number of Rings	3	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

15736305

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yuan, T., et al. (2012). Yuan, T., et al, Tetrahedron 68, 959 (2012). Tetrahedron.

Showing NP-Card for rubrumoside B (NP0041069)

MOL for NP0041069 (rubrumoside B)

3D MOL for NP0041069 (rubrumoside B)

3D SDF for NP0041069 (rubrumoside B)

3D-SDF for NP0041069 (rubrumoside B)

PDB for NP0041069 (rubrumoside B)

3D PDB for NP0041069 (rubrumoside B)

SMILES for NP0041069 (rubrumoside B)

INCHI for NP0041069 (rubrumoside B)

Structure for NP0041069 (rubrumoside B)

3D Structure for NP0041069 (rubrumoside B)