NP-MRD: Showing NP-Card for myricetin-3-O-alpha-L-3''-acetylarabinofuranoside (NP0032201)

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Record Information

Version

2.0

Created at

2021-06-19 23:04:08 UTC

Updated at

2021-06-30 00:01:14 UTC

NP-MRD ID

NP0032201

Secondary Accession Numbers

None

Natural Product Identification

Common Name

myricetin-3-O-alpha-L-3''-acetylarabinofuranoside

Provided By

JEOL Database JEOL Logo

Description

myricetin-3-O-alpha-L-3''-acetylarabinofuranoside is found in Calycolpus warszewiczianus. myricetin-3-O-alpha-L-3''-acetylarabinofuranoside was first documented in 2006 (Torres-Mendoza, D.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101043D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202101043D          

 55 58  0  0  0  0            999 V2000
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   -0.8862   -2.4519    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960   -1.9912   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073   -1.6355   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789   -0.6653    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578    0.4185   -1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144   -0.5379   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658    2.9364    3.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975    3.8370    4.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566    3.1311    2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3582    1.6274   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271    1.7437   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717    4.7443    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5585    4.4749    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    2.3161   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052   -0.4580   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529   -2.8155   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965   -3.9635   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  9  6  1  0  0  0  0
 24 23  1  0  0  0  0
 31 32  1  0  0  0  0
 32 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 23  1  0  0  0  0
  7  8  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
  6  5  1  0  0  0  0
 32 33  2  0  0  0  0
 12 11  1  0  0  0  0
 13 14  1  0  0  0  0
  5  4  1  0  0  0  0
 14 22  2  0  0  0  0
  5 34  1  0  0  0  0
 22 20  1  0  0  0  0
 26 25  1  0  0  0  0
 20 18  2  0  0  0  0
 28 29  1  0  0  0  0
 18 16  1  0  0  0  0
 29 31  2  0  0  0  0
 16 15  2  0  0  0  0
 15 14  1  0  0  0  0
 24 25  2  0  0  0  0
 16 17  1  0  0  0  0
 24 31  1  0  0  0  0
 18 19  1  0  0  0  0
 34 35  1  0  0  0  0
 20 21  1  0  0  0  0
 34 10  1  0  0  0  0
  4  2  1  0  0  0  0
 10 11  1  0  0  0  0
  2  3  2  0  0  0  0
 10  9  1  0  0  0  0
  2  1  1  0  0  0  0
  5 39  1  1  0  0  0
 34 54  1  1  0  0  0
 10 44  1  6  0  0  0
  6 40  1  6  0  0  0
 35 55  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 43  1  0  0  0  0
 28 52  1  0  0  0  0
 25 50  1  0  0  0  0
 27 51  1  0  0  0  0
 30 53  1  0  0  0  0
 22 49  1  0  0  0  0
 15 45  1  0  0  0  0
 17 46  1  0  0  0  0
 19 47  1  0  0  0  0
 21 48  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032201

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])O[H])=C(OC2=C1[H])C1=C([H])C(O[H])=C(O[H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O13/c1-7(24)32-20-14(6-23)34-22(18(20)31)35-21-17(30)15-10(26)4-9(25)5-13(15)33-19(21)8-2-11(27)16(29)12(28)3-8/h2-5,14,18,20,22-23,25-29,31H,6H2,1H3/t14-,18-,20-,22+/m1/s1

> <INCHI_KEY>
SRDDHGFGQXBGTD-YFCKSIHTSA-N

> <FORMULA>
C22H20O13

> <MOLECULAR_WEIGHT>
492.389

> <EXACT_MASS>
492.090390704

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
46.531952276993685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5S)-5-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl acetate

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
0.6230597346666669

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.741261190623707

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3673025258735585

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9818692370452693

> <JCHEM_POLAR_SURFACE_AREA>
212.67

> <JCHEM_REFRACTIVITY>
114.44539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5S)-5-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   -2.5884   -5.8693   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955   -4.4546   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9512   -3.8031    0.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -3.9981   -0.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -2.6470   -0.5577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5612   -1.5940   -1.3788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7506   -0.9593   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1611    0.2400   -1.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291   -0.5214   -1.6724 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548   -0.8897   -1.1172 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7593   -0.3164    0.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964    0.6980    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152    1.9043    0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811    2.2646    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    2.7975    2.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595    3.1534    3.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424    3.6675    4.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079    2.9835    2.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192    3.3327    2.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270    2.4559    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977    2.2856    0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890    2.1151    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    2.9277    0.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    2.7272    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    3.7977    0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8392    3.6475    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    4.7188    0.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    2.4434   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121    1.3776   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9210    0.2167   -0.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743    1.5197    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124    0.4207   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838   -0.6825   -0.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -2.4145   -1.0033 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8566   -3.0283   -2.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369   -6.5073   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633   -6.2249   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063   -5.9187   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   -2.4519    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960   -1.9912   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073   -1.6355   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789   -0.6653    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578    0.4185   -1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144   -0.5379   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658    2.9364    3.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975    3.8370    4.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566    3.1311    2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3582    1.6274   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271    1.7437   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717    4.7443    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5585    4.4749    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    2.3161   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052   -0.4580   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529   -2.8155   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965   -3.9635   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  9  6  1  0
 24 23  1  0
 31 32  1  0
 32 12  1  0
 12 13  2  0
 13 23  1  0
  7  8  1  0
 26 27  1  0
 26 28  2  0
 29 30  1  0
  6  5  1  0
 32 33  2  0
 12 11  1  0
 13 14  1  0
  5  4  1  0
 14 22  2  0
  5 34  1  0
 22 20  1  0
 26 25  1  0
 20 18  2  0
 28 29  1  0
 18 16  1  0
 29 31  2  0
 16 15  2  0
 15 14  1  0
 24 25  2  0
 16 17  1  0
 24 31  1  0
 18 19  1  0
 34 35  1  0
 20 21  1  0
 34 10  1  0
  4  2  1  0
 10 11  1  0
  2  3  2  0
 10  9  1  0
  2  1  1  0
  5 39  1  1
 34 54  1  1
 10 44  1  6
  6 40  1  6
 35 55  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
 28 52  1  0
 25 50  1  0
 27 51  1  0
 30 53  1  0
 22 49  1  0
 15 45  1  0
 17 46  1  0
 19 47  1  0
 21 48  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.588  -5.869  -0.592  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.296  -4.455  -0.199  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.951  -3.803   0.599  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.199  -3.998  -0.862  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.814  -2.647  -0.558  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.561  -1.594  -1.379  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.751  -0.959  -0.654  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.161   0.240  -1.337  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.629  -0.521  -1.672  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.655  -0.890  -1.117  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.759  -0.316   0.194  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.696   0.698   0.287  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.415   1.904   0.821  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.081   2.265   1.350  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.018   2.797   2.649  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.260   3.153   3.162  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.342   3.668   4.424  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.408   2.983   2.405  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.619   3.333   2.937  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.327   2.456   1.123  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.498   2.286   0.437  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.089   2.115   0.583  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.339   2.928   0.979  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.629   2.727   0.566  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.512   3.798   0.703  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.839   3.648   0.310  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.669   4.719   0.460  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.300   2.443  -0.215  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.412   1.378  -0.346  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.921   0.217  -0.863  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.074   1.520   0.041  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.112   0.421  -0.086  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.484  -0.683  -0.480  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.625  -2.414  -1.003  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.857  -3.028  -2.280  0.00  0.00           O+0
HETATM   36  H   UNK     0      -1.737  -6.507  -0.342  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.463  -6.225  -0.040  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.806  -5.919  -1.662  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.886  -2.452   0.521  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.896  -1.991  -2.344  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.607  -1.636  -0.609  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.479  -0.665   0.364  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.458   0.419  -1.997  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.414  -0.538  -1.823  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.866   2.936   3.266  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.297   3.837   4.556  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.257   3.131   2.220  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.358   1.627  -0.282  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.027   1.744  -0.434  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.172   4.744   1.114  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.559   4.475   0.153  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.333   2.316  -0.522  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.205  -0.458  -0.873  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.353  -2.816  -0.292  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.597  -3.963  -2.188  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   34   39                                             
CONECT    6    7    9    5   40                                             
CONECT    7    6    8   41   42                                             
CONECT    8    7   43                                                       
CONECT    9    6   10                                                       
CONECT   10   34   11    9   44                                             
CONECT   11   12   10                                                       
CONECT   12   32   13   11                                                  
CONECT   13   12   23   14                                                  
CONECT   14   13   22   15                                                  
CONECT   15   16   14   45                                                  
CONECT   16   18   15   17                                                  
CONECT   17   16   46                                                       
CONECT   18   20   16   19                                                  
CONECT   19   18   47                                                       
CONECT   20   22   18   21                                                  
CONECT   21   20   48                                                       
CONECT   22   14   20   49                                                  
CONECT   23   24   13                                                       
CONECT   24   23   25   31                                                  
CONECT   25   26   24   50                                                  
CONECT   26   27   28   25                                                  
CONECT   27   26   51                                                       
CONECT   28   26   29   52                                                  
CONECT   29   30   28   31                                                  
CONECT   30   29   53                                                       
CONECT   31   32   29   24                                                  
CONECT   32   31   12   33                                                  
CONECT   33   32                                                            
CONECT   34    5   35   10   54                                             
CONECT   35   34   55                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44   10                                                            
CONECT   45   15                                                            
CONECT   46   17                                                            
CONECT   47   19                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   25                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
CONECT   53   30                                                            
CONECT   54   34                                                            
CONECT   55   35                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

RDKit          3D

55 58  0  0  0  0  0  0  0  0999 V2000
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    6.6687    4.7188    0.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    2.4434   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4633   -6.2249   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063   -5.9187   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   -2.4519    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960   -1.9912   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073   -1.6355   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789   -0.6653    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578    0.4185   -1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144   -0.5379   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658    2.9364    3.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975    3.8370    4.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566    3.1311    2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3582    1.6274   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271    1.7437   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5585    4.4749    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    2.3161   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052   -0.4580   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529   -2.8155   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965   -3.9635   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  9  6  1  0
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 31 32  1  0
 32 12  1  0
 12 13  2  0
 13 23  1  0
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 32 33  2  0
 12 11  1  0
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  5  4  1  0
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 22 20  1  0
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 18 16  1  0
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 18 19  1  0
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 20 21  1  0
 34 10  1  0
  4  2  1  0
 10 11  1  0
  2  3  2  0
 10  9  1  0
  2  1  1  0
  5 39  1  1
 34 54  1  1
 10 44  1  6
  6 40  1  6
 35 55  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
 28 52  1  0
 25 50  1  0
 27 51  1  0
 30 53  1  0
 22 49  1  0
 15 45  1  0
 17 46  1  0
 19 47  1  0
 21 48  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₀O₁₃

Average Mass

492.3890 Da

Monoisotopic Mass

492.09039 Da

IUPAC Name

(2R,3S,4R,5S)-5-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl acetate

Traditional Name

(2R,3S,4R,5S)-5-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(=O)C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])O[H])=C(OC2=C1[H])C1=C([H])C(O[H])=C(O[H])C(O[H])=C1[H]

InChI Identifier

InChI=1S/C22H20O13/c1-7(24)32-20-14(6-23)34-22(18(20)31)35-21-17(30)15-10(26)4-9(25)5-13(15)33-19(21)8-2-11(27)16(29)12(28)3-8/h2-5,14,18,20,22-23,25-29,31H,6H2,1H3/t14-,18-,20-,22+/m1/s1

InChI Key

SRDDHGFGQXBGTD-YFCKSIHTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Calycolpus warszewiczianus	JEOL database	Torres-Mendoza, D., J. Nat. Prod. 69, 826 (2006)

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	1.44	ALOGPS
logP	0.62	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	114.45 m³·mol⁻¹	ChemAxon
Polarizability	46.53 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

Torres-Mendoza, D. (2006). Torres-Mendoza, D., J. Nat. Prod. 69, 826 (2006) . J. Nat. Prod..

Showing NP-Card for myricetin-3-O-alpha-L-3''-acetylarabinofuranoside (NP0032201)

MOL for NP0032201 (myricetin-3-O-alpha-L-3''-acetylarabinofuranoside)

3D MOL for NP0032201 (myricetin-3-O-alpha-L-3''-acetylarabinofuranoside)

3D SDF for NP0032201 (myricetin-3-O-alpha-L-3''-acetylarabinofuranoside)

3D-SDF for NP0032201 (myricetin-3-O-alpha-L-3''-acetylarabinofuranoside)

PDB for NP0032201 (myricetin-3-O-alpha-L-3''-acetylarabinofuranoside)

3D PDB for NP0032201 (myricetin-3-O-alpha-L-3''-acetylarabinofuranoside)

SMILES for NP0032201 (myricetin-3-O-alpha-L-3''-acetylarabinofuranoside)

INCHI for NP0032201 (myricetin-3-O-alpha-L-3''-acetylarabinofuranoside)

Structure for NP0032201 (myricetin-3-O-alpha-L-3''-acetylarabinofuranoside)

3D Structure for NP0032201 (myricetin-3-O-alpha-L-3''-acetylarabinofuranoside)