NP-MRD: Showing NP-Card for Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-4-O-(6-O-trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)caffeyl)-D-glucopyranoside]]-5-O-[beta-D-glucopyranoside] (NP0057863)

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Record Information

Version

2.0

Created at

2022-04-28 03:13:49 UTC

Updated at

2022-04-28 03:13:49 UTC

NP-MRD ID

NP0057863

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-4-O-(6-O-trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)caffeyl)-D-glucopyranoside]]-5-O-[beta-D-glucopyranoside]

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282205132D          

122133  0  0  1  0            999 V2000
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M  CHG  1   8   1
M  END

     RDKit          3D

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M  CHG  1  74   1
M  END


  Mrv1652304282205132D          

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 58 59  1  0  0  0  0
 54 59  1  0  0  0  0
 58 60  1  1  0  0  0
 60 61  1  0  0  0  0
 57 62  1  6  0  0  0
 56 63  1  1  0  0  0
 55 64  1  6  0  0  0
 37 65  1  6  0  0  0
 36 66  1  1  0  0  0
 35 67  1  6  0  0  0
 17 68  1  6  0  0  0
 16 69  1  1  0  0  0
 15 70  1  1  0  0  0
 71 70  1  6  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 71 76  1  0  0  0  0
 75 77  1  1  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 79 81  1  0  0  0  0
 81 82  2  0  0  0  0
 82 83  1  0  0  0  0
 83 84  2  0  0  0  0
 84 85  1  0  0  0  0
 85 86  2  0  0  0  0
 86 87  1  0  0  0  0
 87 88  2  0  0  0  0
 83 88  1  0  0  0  0
 87 89  1  0  0  0  0
 90 89  1  6  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  1  0  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 90 95  1  0  0  0  0
 94 96  1  1  0  0  0
 96 97  1  0  0  0  0
 93 98  1  1  0  0  0
 92 99  1  6  0  0  0
 91100  1  6  0  0  0
 86101  1  0  0  0  0
 74102  1  1  0  0  0
 73103  1  6  0  0  0
 72104  1  1  0  0  0
 10105  1  0  0  0  0
105106  2  0  0  0  0
106107  1  0  0  0  0
107108  2  0  0  0  0
  9108  1  0  0  0  0
107109  1  0  0  0  0
105110  1  0  0  0  0
111110  1  1  0  0  0
111112  1  0  0  0  0
112113  1  0  0  0  0
113114  1  0  0  0  0
114115  1  0  0  0  0
115116  1  0  0  0  0
111116  1  0  0  0  0
115117  1  1  0  0  0
117118  1  0  0  0  0
114119  1  6  0  0  0
113120  1  1  0  0  0
112121  1  6  0  0  0
  3122  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
NP0057863

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@H]1O[C@@H](OC2=CC(\C=C\C(=O)OC[C@@H]3O[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@H](COC(=O)\C=C\C5=CC=C(O[C@@H]6O[C@H](COC(=O)\C=C\C7=CC(O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)=C(O)C=C7)[C@@H](O)[C@H](O)[C@H]6O)C(O)=C5)O[C@H]4OC4=C([O+]=C5C=C(O)C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5=C4)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)=CC=C2O)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C78H88O44/c79-23-45-54(90)60(96)66(102)74(116-45)112-41-21-34(83)20-40-35(41)22-44(71(110-40)32-7-9-33(82)10-8-32)115-78-72(122-77-70(106)64(100)58(94)49(120-77)27-108-53(89)16-6-31-2-12-37(85)43(19-31)114-76-68(104)62(98)56(92)47(25-81)118-76)65(101)59(95)50(121-78)28-109-51(87)14-4-29-3-13-39(38(86)17-29)111-73-69(105)63(99)57(93)48(119-73)26-107-52(88)15-5-30-1-11-36(84)42(18-30)113-75-67(103)61(97)55(91)46(24-80)117-75/h1-22,45-50,54-70,72-81,90-106H,23-28H2,(H4-,82,83,84,85,86,88,89)/p+1/b14-4+/t45-,46-,47+,48-,49+,50+,54-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64+,65+,66-,67-,68+,69-,70-,72+,73-,74-,75-,76-,77+,78-/m1/s1

> <INCHI_KEY>
FFELXYXBJVVYRJ-CGROVVNOSA-O

> <FORMULA>
C78H89O44

> <MOLECULAR_WEIGHT>
1730.525

> <EXACT_MASS>
1729.472122566

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_ATOM_COUNT>
211

> <JCHEM_AVERAGE_POLARIZABILITY>
161.01178595354943

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
25

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
-2.7106000000000057

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.313830736902721

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.658809623069681

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9541356041827003

> <JCHEM_POLAR_SURFACE_AREA>
708.5500000000004

> <JCHEM_REFRACTIVITY>
405.85599999999977

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+1
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000  15.400   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.668  16.170   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.002  13.860   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.337  20.020   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      14.670  20.790   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      12.003  22.330   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      10.669  23.100   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.336  22.330   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.002  23.100   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.002  24.640   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.336  25.410   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      10.669  24.640   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       9.336  26.950   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.002  27.720   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       6.668  25.410   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       6.668  22.330   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       9.336  20.790   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       5.335  18.480   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       2.667  20.020   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       0.000  18.480   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0     -12.003   2.310   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0     -13.337   0.000   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -17.338   2.310   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -18.672   1.540   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -20.005   2.310   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0     -20.005   3.850   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0     -18.672   4.620   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0     -18.672   6.160   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0     -20.005   6.930   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0     -20.005   8.470   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0     -21.339   9.240   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0     -22.673   8.470   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0     -22.673   6.930   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0     -21.339   6.160   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0     -24.006   6.160   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0     -25.340   6.930   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0     -24.006   9.240   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0     -21.339  10.780   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0     -18.672   9.240   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0     -21.339   4.620   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      -6.042   5.257   0.000  0.00  0.00           O+0
HETATM  105  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM  109  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM  111  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM  116  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM  117  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM  118  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4  122                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10  108                                                  
CONECT   10    9   11  105                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   70                                                  
CONECT   16   15   17   69                                                  
CONECT   17   16   18   68                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   26                                                       
CONECT   32   30                                                            
CONECT   33   29   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   67                                                  
CONECT   36   35   37   66                                                  
CONECT   37   36   38   65                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
CONECT   52   49                                                            
CONECT   53   48   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56   64                                                  
CONECT   56   55   57   63                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58   54                                                       
CONECT   60   58   61                                                       
CONECT   61   60                                                            
CONECT   62   57                                                            
CONECT   63   56                                                            
CONECT   64   55                                                            
CONECT   65   37                                                            
CONECT   66   36                                                            
CONECT   67   35                                                            
CONECT   68   17                                                            
CONECT   69   16                                                            
CONECT   70   15   71                                                       
CONECT   71   70   72   76                                                  
CONECT   72   71   73  104                                                  
CONECT   73   72   74  103                                                  
CONECT   74   73   75  102                                                  
CONECT   75   74   76   77                                                  
CONECT   76   75   71                                                       
CONECT   77   75   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84   88                                                  
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87  101                                                  
CONECT   87   86   88   89                                                  
CONECT   88   87   83                                                       
CONECT   89   87   90                                                       
CONECT   90   89   91   95                                                  
CONECT   91   90   92  100                                                  
CONECT   92   91   93   99                                                  
CONECT   93   92   94   98                                                  
CONECT   94   93   95   96                                                  
CONECT   95   94   90                                                       
CONECT   96   94   97                                                       
CONECT   97   96                                                            
CONECT   98   93                                                            
CONECT   99   92                                                            
CONECT  100   91                                                            
CONECT  101   86                                                            
CONECT  102   74                                                            
CONECT  103   73                                                            
CONECT  104   72                                                            
CONECT  105   10  106  110                                                  
CONECT  106  105  107                                                       
CONECT  107  106  108  109                                                  
CONECT  108  107    9                                                       
CONECT  109  107                                                            
CONECT  110  105  111                                                       
CONECT  111  110  112  116                                                  
CONECT  112  111  113  121                                                  
CONECT  113  112  114  120                                                  
CONECT  114  113  115  119                                                  
CONECT  115  114  116  117                                                  
CONECT  116  115  111                                                       
CONECT  117  115  118                                                       
CONECT  118  117                                                            
CONECT  119  114                                                            
CONECT  120  113                                                            
CONECT  121  112                                                            
CONECT  122    3                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  266    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₈H₈₉O₄₄

Average Mass

1730.5250 Da

Monoisotopic Mass

1729.47212 Da

IUPAC Name

3-{[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@@H]1O[C@@H](OC2=CC(\C=C\C(=O)OC[C@@H]3O[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@H](COC(=O)\C=C\C5=CC=C(O[C@@H]6O[C@H](COC(=O)\C=C\C7=CC(O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)=C(O)C=C7)[C@@H](O)[C@H](O)[C@H]6O)C(O)=C5)O[C@H]4OC4=C([O+]=C5C=C(O)C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5=C4)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)=CC=C2O)[C@@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C78H88O44/c79-23-45-54(90)60(96)66(102)74(116-45)112-41-21-34(83)20-40-35(41)22-44(71(110-40)32-7-9-33(82)10-8-32)115-78-72(122-77-70(106)64(100)58(94)49(120-77)27-108-53(89)16-6-31-2-12-37(85)43(19-31)114-76-68(104)62(98)56(92)47(25-81)118-76)65(101)59(95)50(121-78)28-109-51(87)14-4-29-3-13-39(38(86)17-29)111-73-69(105)63(99)57(93)48(119-73)26-107-52(88)15-5-30-1-11-36(84)42(18-30)113-75-67(103)61(97)55(91)46(24-80)117-75/h1-22,45-50,54-70,72-81,90-106H,23-28H2,(H4-,82,83,84,85,86,88,89)/p+1/b14-4+/t45-,46-,47+,48-,49+,50+,54-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64+,65+,66-,67-,68+,69-,70-,72+,73-,74-,75-,76-,77+,78-/m1/s1

InChI Key

FFELXYXBJVVYRJ-CGROVVNOSA-O

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ipomoea nil	Plant	KNApSAcK

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	1.39	ALOGPS
logP	-2.7	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	41	ChemAxon
Hydrogen Donor Count	25	ChemAxon
Polar Surface Area	708.55 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	405.86 m³·mol⁻¹	ChemAxon
Polarizability	161.01 Å³	ChemAxon
Number of Rings	12	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

Not Available

Showing NP-Card for Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-4-O-(6-O-trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)caffeyl)-D-glucopyranoside]]-5-O-[beta-D-glucopyranoside] (NP0057863)

MOL for NP0057863 (Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-4-O-(6-O-trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)caffeyl)-D-glucopyranoside]]-5-O-[beta-D-glucopyranoside])

3D MOL for NP0057863 (Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-4-O-(6-O-trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)caffeyl)-D-glucopyranoside]]-5-O-[beta-D-glucopyranoside])

3D SDF for NP0057863 (Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-4-O-(6-O-trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)caffeyl)-D-glucopyranoside]]-5-O-[beta-D-glucopyranoside])

3D-SDF for NP0057863 (Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-4-O-(6-O-trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)caffeyl)-D-glucopyranoside]]-5-O-[beta-D-glucopyranoside])

PDB for NP0057863 (Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-4-O-(6-O-trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)caffeyl)-D-glucopyranoside]]-5-O-[beta-D-glucopyranoside])

3D PDB for NP0057863 (Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-4-O-(6-O-trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)caffeyl)-D-glucopyranoside]]-5-O-[beta-D-glucopyranoside])

SMILES for NP0057863 (Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-4-O-(6-O-trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)caffeyl)-D-glucopyranoside]]-5-O-[beta-D-glucopyranoside])

INCHI for NP0057863 (Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-4-O-(6-O-trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)caffeyl)-D-glucopyranoside]]-5-O-[beta-D-glucopyranoside])

Structure for NP0057863 (Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-4-O-(6-O-trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)caffeyl)-D-glucopyranoside]]-5-O-[beta-D-glucopyranoside])

3D Structure for NP0057863 (Pelargonidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-4-O-(6-O-trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)caffeyl)-D-glucopyranoside]]-5-O-[beta-D-glucopyranoside])