NP-MRD: Showing NP-Card for cyanidin 3-[3''-(O-beta-D-glucopyranosyl)-6''-(O-alpha-L-rhamnopyranosyl)+ (NP0037211)

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Record Information

Version

2.0

Created at

2021-06-20 20:11:13 UTC

Updated at

2021-06-30 00:09:16 UTC

NP-MRD ID

NP0037211

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cyanidin 3-[3''-(O-beta-D-glucopyranosyl)-6''-(O-alpha-L-rhamnopyranosyl)+

Provided By

JEOL Database JEOL Logo

Description

cyanidin 3-[3''-(O-beta-D-glucopyranosyl)-6''-(O-alpha-L-rhamnopyranosyl)+ is found in Asparagus offcinalis. cyanidin 3-[3''-(O-beta-D-glucopyranosyl)-6''-(O-alpha-L-rhamnopyranosyl)+ was first documented in 2008 (Sukaguchi, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122113D          

 94 99  0  0  0  0            999 V2000
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    0.6233    0.7846   -1.7665 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  CHG  1  21   1
M  END

     RDKit          3D

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 30 72  1  0
 27 70  1  0
 29 71  1  0
 15 64  1  0
 18 66  1  0
 39 80  1  0
M  CHG  1  21   1
M  END


  Mrv1652306202122113D          

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 30 72  1  0  0  0  0
 27 70  1  0  0  0  0
 29 71  1  0  0  0  0
 15 64  1  0  0  0  0
 18 66  1  0  0  0  0
 39 80  1  0  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_ID>
NP0037211

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=[O+]C(=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@@]3([H])O[H])C([H])=C2C(O[H])=C1[H])C1=C([H])C([H])=C(O[H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-10-21(39)24(42)26(44)31(48-10)47-9-20-23(41)30(53-32-27(45)25(43)22(40)19(8-34)51-32)28(46)33(52-20)50-18-7-13-15(37)5-12(35)6-17(13)49-29(18)11-2-3-14(36)16(38)4-11/h2-7,10,19-28,30-34,39-46H,8-9H2,1H3,(H3-,35,36,37,38)/p+1/t10-,19-,20+,21-,22-,23+,24+,25+,26+,27-,28+,30-,31+,32+,33+/m0/s1

> <INCHI_KEY>
LSIHLVAATDSBMQ-FXXZKQEUSA-O

> <FORMULA>
C33H41O20

> <MOLECULAR_WEIGHT>
757.67

> <EXACT_MASS>
757.21857014

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
74.07645586894793

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-2.7608000000000024

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.457952228819618

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388328756038065

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678621634540084

> <JCHEM_POLAR_SURFACE_AREA>
331.51

> <JCHEM_REFRACTIVITY>
179.54040000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 99  0  0  0  0  0  0  0  0999 V2000
   -3.9447    2.3428   -1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936    0.9528   -2.1437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4174    0.6749   -2.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433    1.4374   -3.5014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6354    0.7929   -3.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    1.2457   -3.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233    0.7846   -1.7665 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6446   -0.6511   -1.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -1.1618   -0.4105 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6294   -2.6067   -0.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3402   -4.7694   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7133   -5.5835    5.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0923   -4.9915    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029   -4.4289    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567   -1.1812   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -0.7562    2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    1.2379    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    2.9355    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    3.8427    3.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5858    2.0981    5.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9054    3.5412    7.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4148    2.5416    1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0295    4.1605   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  1  0
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 22 23  1  0
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 48  4  1  0
 28 29  1  0
  4  3  1  0
 14 15  1  0
  3  2  1  0
 17 18  1  0
  6  5  1  0
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 38 39  1  0
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  2  1  1  0
 48 49  1  0
 37 38  1  0
 35 34  1  0
 33 34  1  0
 31 32  1  0
  9 10  1  0
 49 90  1  0
 53 94  1  0
 52 93  1  6
  4 58  1  1
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  1
 48 89  1  6
 50 91  1  1
 51 92  1  0
 35 76  1  1
 40 81  1  6
 41 82  1  0
 42 83  1  1
 43 84  1  0
 44 85  1  6
 45 86  1  0
 38 78  1  0
 38 79  1  0
 37 77  1  1
  9 62  1  1
 46 87  1  6
 47 88  1  0
 32 74  1  0
 31 73  1  6
  7 61  1  1
  6 59  1  0
  6 60  1  0
 33 75  1  1
 16 65  1  0
 19 67  1  0
 12 63  1  0
 24 68  1  0
 25 69  1  0
 30 72  1  0
 27 70  1  0
 29 71  1  0
 15 64  1  0
 18 66  1  0
 39 80  1  0
M  CHG  1  21   1
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      -3.945   2.343  -1.528  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.794   0.953  -2.144  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.417   0.675  -2.432  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.843   1.437  -3.501  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.635   0.793  -3.914  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.541   1.246  -3.232  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.623   0.785  -1.767  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.645  -0.651  -1.736  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.613  -1.162  -0.411  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.629  -2.607  -0.462  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.590  -3.163  -0.165  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.677  -2.878  -0.986  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.939  -3.410  -0.708  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.072  -3.154  -1.499  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.919  -2.391  -2.619  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.326  -3.669  -1.178  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.448  -4.468  -0.049  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.641  -5.007   0.321  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.347  -4.748   0.751  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.102  -4.222   0.422  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.027  -4.504   1.303  0.00  0.00           O+1
HETATM   22  C   UNK     0      -0.724  -4.040   0.925  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.349  -4.509   1.824  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.017  -4.865   3.152  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.983  -5.319   4.054  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.296  -5.431   3.634  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.238  -5.872   4.515  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.653  -5.106   2.330  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.967  -5.253   1.983  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.694  -4.656   1.425  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.856  -0.717   0.371  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.759  -1.169   1.734  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.981   0.810   0.353  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.259   1.114   0.932  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.310   2.365   1.627  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.463   2.065   3.015  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.602   3.234   3.832  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.732   2.775   5.292  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.907   3.890   6.160  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.815   4.082   3.405  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.894   5.323   4.114  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.711   4.418   1.918  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.900   5.085   1.468  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.509   3.160   1.082  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.290   3.542  -0.293  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.885   1.347  -1.086  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.820   2.773  -1.075  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.756   1.528  -4.751  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.361   2.833  -4.868  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.890   0.516  -4.647  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.791   0.633  -5.762  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.704   0.740  -3.369  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.546  -0.429  -3.194  0.00  0.00           O+0
HETATM   54  H   UNK     0      -3.715   3.137  -2.244  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.965   2.499  -1.165  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.253   2.464  -0.688  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.077   0.235  -1.365  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.619   2.447  -3.136  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.385   0.819  -3.787  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.610   2.336  -3.324  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.269   1.137  -1.236  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.288  -0.802   0.110  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.541  -2.237  -1.861  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.740  -1.880  -2.805  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.184  -3.457  -1.811  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.340  -4.769  -0.316  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.445  -5.367   1.636  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.014  -4.790   3.500  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.713  -5.583   5.073  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.076  -5.890   4.011  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.092  -4.992   1.055  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.003  -4.429   0.408  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.757  -1.181  -0.050  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.518  -0.756   2.200  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.191   1.238   0.986  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.384   2.936   1.484  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.691   3.843   3.753  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.834   2.225   5.594  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.586   2.098   5.410  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.905   3.541   7.072  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.751   3.540   3.590  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.697   5.123   5.057  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.892   5.127   1.741  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.077   5.772   2.145  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.415   2.542   1.093  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.029   4.160  -0.485  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.781   1.052  -1.647  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.745   3.097  -0.953  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.196   1.373  -5.680  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.658   3.447  -5.157  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.494  -0.505  -4.677  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.840   1.590  -5.966  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.404   1.577  -3.481  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.065  -0.459  -4.029  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    3   52    1   57                                             
CONECT    3    4    2                                                       
CONECT    4    5   48    3   58                                             
CONECT    5    4    6                                                       
CONECT    6    7    5   59   60                                             
CONECT    7    8   46    6   61                                             
CONECT    8    9    7                                                       
CONECT    9    8   31   10   62                                             
CONECT   10   11    9                                                       
CONECT   11   12   22   10                                                  
CONECT   12   13   11   63                                                  
CONECT   13   14   20   12                                                  
CONECT   14   16   13   15                                                  
CONECT   15   14   64                                                       
CONECT   16   17   14   65                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17   66                                                       
CONECT   19   20   17   67                                                  
CONECT   20   19   13   21                                                  
CONECT   21   22   20                                                       
CONECT   22   11   21   23                                                  
CONECT   23   24   30   22                                                  
CONECT   24   23   25   68                                                  
CONECT   25   24   26   69                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26   70                                                       
CONECT   28   26   30   29                                                  
CONECT   29   28   71                                                       
CONECT   30   28   23   72                                                  
CONECT   31   33    9   32   73                                             
CONECT   32   31   74                                                       
CONECT   33   46   31   34   75                                             
CONECT   34   35   33                                                       
CONECT   35   44   36   34   76                                             
CONECT   36   37   35                                                       
CONECT   37   40   36   38   77                                             
CONECT   38   39   37   78   79                                             
CONECT   39   38   80                                                       
CONECT   40   42   37   41   81                                             
CONECT   41   40   82                                                       
CONECT   42   44   40   43   83                                             
CONECT   43   42   84                                                       
CONECT   44   35   42   45   85                                             
CONECT   45   44   86                                                       
CONECT   46    7   33   47   87                                             
CONECT   47   46   88                                                       
CONECT   48   50    4   49   89                                             
CONECT   49   48   90                                                       
CONECT   50   51   52   48   91                                             
CONECT   51   50   92                                                       
CONECT   52   50    2   53   93                                             
CONECT   53   52   94                                                       
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    4                                                            
CONECT   59    6                                                            
CONECT   60    6                                                            
CONECT   61    7                                                            
CONECT   62    9                                                            
CONECT   63   12                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   27                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   35                                                            
CONECT   77   37                                                            
CONECT   78   38                                                            
CONECT   79   38                                                            
CONECT   80   39                                                            
CONECT   81   40                                                            
CONECT   82   41                                                            
CONECT   83   42                                                            
CONECT   84   43                                                            
CONECT   85   44                                                            
CONECT   86   45                                                            
CONECT   87   46                                                            
CONECT   88   47                                                            
CONECT   89   48                                                            
CONECT   90   49                                                            
CONECT   91   50                                                            
CONECT   92   51                                                            
CONECT   93   52                                                            
CONECT   94   53                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  198    0
END

RDKit          3D

94 99  0  0  0  0  0  0  0  0999 V2000
   -3.9447    2.3428   -1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936    0.9528   -2.1437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4174    0.6749   -2.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5412    1.2457   -3.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233    0.7846   -1.7665 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1 56  1  0
  2 57  1  1
 48 89  1  6
 50 91  1  1
 51 92  1  0
 35 76  1  1
 40 81  1  6
 41 82  1  0
 42 83  1  1
 43 84  1  0
 44 85  1  6
 45 86  1  0
 38 78  1  0
 38 79  1  0
 37 77  1  1
  9 62  1  1
 46 87  1  6
 47 88  1  0
 32 74  1  0
 31 73  1  6
  7 61  1  1
  6 59  1  0
  6 60  1  0
 33 75  1  1
 16 65  1  0
 19 67  1  0
 12 63  1  0
 24 68  1  0
 25 69  1  0
 30 72  1  0
 27 70  1  0
 29 71  1  0
 15 64  1  0
 18 66  1  0
 39 80  1  0
M  CHG  1  21   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₁O₂₀

Average Mass

757.6700 Da

Monoisotopic Mass

757.21857 Da

IUPAC Name

3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=[O+]C(=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@@]3([H])O[H])C([H])=C2C(O[H])=C1[H])C1=C([H])C([H])=C(O[H])C(O[H])=C1[H]

InChI Identifier

InChI=1S/C33H40O20/c1-10-21(39)24(42)26(44)31(48-10)47-9-20-23(41)30(53-32-27(45)25(43)22(40)19(8-34)51-32)28(46)33(52-20)50-18-7-13-15(37)5-12(35)6-17(13)49-29(18)11-2-3-14(36)16(38)4-11/h2-7,10,19-28,30-34,39-46H,8-9H2,1H3,(H3-,35,36,37,38)/p+1/t10-,19-,20+,21-,22-,23+,24+,25+,26+,27-,28+,30-,31+,32+,33+/m0/s1

InChI Key

LSIHLVAATDSBMQ-FXXZKQEUSA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 750 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 750 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, TFA-d / CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, TFA-d / 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
Asparagus officinalis	JEOL database	Sukaguchi, Y., et al, Phytochem. 69, 1763 (2008)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.16	ALOGPS
logP	-2.8	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	331.51 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	179.54 m³·mol⁻¹	ChemAxon
Polarizability	74.08 Å³	ChemAxon
Number of Rings	6	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

Sukaguchi, Y., et al. (2008). Sukaguchi, Y., et al, Phytochem. 69, 1763 (2008). Phytochem..

Showing NP-Card for cyanidin 3-[3''-(O-beta-D-glucopyranosyl)-6''-(O-alpha-L-rhamnopyranosyl)+ (NP0037211)

MOL for NP0037211 (cyanidin 3-[3''-(O-beta-D-glucopyranosyl)-6''-(O-alpha-L-rhamnopyranosyl)+)

3D MOL for NP0037211 (cyanidin 3-[3''-(O-beta-D-glucopyranosyl)-6''-(O-alpha-L-rhamnopyranosyl)+)

3D SDF for NP0037211 (cyanidin 3-[3''-(O-beta-D-glucopyranosyl)-6''-(O-alpha-L-rhamnopyranosyl)+)

3D-SDF for NP0037211 (cyanidin 3-[3''-(O-beta-D-glucopyranosyl)-6''-(O-alpha-L-rhamnopyranosyl)+)

PDB for NP0037211 (cyanidin 3-[3''-(O-beta-D-glucopyranosyl)-6''-(O-alpha-L-rhamnopyranosyl)+)

3D PDB for NP0037211 (cyanidin 3-[3''-(O-beta-D-glucopyranosyl)-6''-(O-alpha-L-rhamnopyranosyl)+)

SMILES for NP0037211 (cyanidin 3-[3''-(O-beta-D-glucopyranosyl)-6''-(O-alpha-L-rhamnopyranosyl)+)

INCHI for NP0037211 (cyanidin 3-[3''-(O-beta-D-glucopyranosyl)-6''-(O-alpha-L-rhamnopyranosyl)+)

Structure for NP0037211 (cyanidin 3-[3''-(O-beta-D-glucopyranosyl)-6''-(O-alpha-L-rhamnopyranosyl)+)

3D Structure for NP0037211 (cyanidin 3-[3''-(O-beta-D-glucopyranosyl)-6''-(O-alpha-L-rhamnopyranosyl)+)