NP-MRD: Showing NP-Card for Pelargonidin 3-glucoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside) (NP0060976)

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Record Information

Version

2.0

Created at

2022-04-28 05:55:17 UTC

Updated at

2022-04-28 05:55:17 UTC

NP-MRD ID

NP0060976

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pelargonidin 3-glucoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside)

Description

7-[[6-O-[4-(beta-D-Glucopyranosyloxy)benzoyl]-beta-D-glucopyranosyl]oxy]-4',5-dihydroxy-3-(beta-D-glucopyranosyloxy)anthocyanidin belongs to the class of organic compounds known as anthocyanidin-7-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C7-position. Thus, 7-[[6-O-[4-(beta-D-glucopyranosyloxy)benzoyl]-beta-D-glucopyranosyl]oxy]-4',5-dihydroxy-3-(beta-D-glucopyranosyloxy)anthocyanidin is considered to be a flavonoid. Pelargonidin 3-glucoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside) is found in Delphinium hybridum. Based on a literature review very few articles have been published on 7-[[6-O-[4-(beta-D-Glucopyranosyloxy)benzoyl]-beta-D-glucopyranosyl]oxy]-4',5-dihydroxy-3-(beta-D-glucopyranosyloxy)anthocyanidin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207552D          

 62 68  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  1  0  0  0
 18 19  1  0  0  0  0
 15 20  1  6  0  0  0
 14 21  1  1  0  0  0
 13 22  1  6  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
  3 30  1  0  0  0  0
  1 31  1  0  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 36 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 45 48  1  0  0  0  0
 49 48  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 49 54  1  0  0  0  0
 53 55  1  1  0  0  0
 55 56  1  0  0  0  0
 52 57  1  6  0  0  0
 51 58  1  1  0  0  0
 50 59  1  6  0  0  0
 35 60  1  6  0  0  0
 34 61  1  1  0  0  0
 33 62  1  6  0  0  0
M  CHG  1   7   1
M  END

     RDKit          3D

107113  0  0  0  0  0  0  0  0999 V2000
    5.2146    3.0388   -3.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275    2.3927   -2.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8603    2.6005   -1.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529    3.5030   -1.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644    3.4709   -0.9665 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0983    2.2365   -0.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    1.9517    0.2106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2339    0.6767    0.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    0.3135    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278   -1.0510    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223   -1.5046    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3718   -2.8515    0.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604   -0.5879    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4779   -0.9800    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4728    0.0157    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7610   -0.3910    0.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1527   -1.8051   -0.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3087   -3.3294   -2.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5970   -2.9610   -3.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8222    5.6314    0.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8642    1.6497    0.2469 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.9096    0.7712    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935    1.2085    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986    2.0693    1.5115 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2050    2.3124    2.5533 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3885    2.5706    1.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770    4.1029    0.3415 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0040    5.0408    0.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    1.4675   -1.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201    1.2719   -2.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2329    0.3950   -2.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1280   -0.3186   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2330   -1.5425   -1.1215 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.0746   -3.4263   -0.0119 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.2015   -2.9687    1.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1401   -2.6392    0.6737 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4085   -2.9444    0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1914   -0.6695    1.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4175   -0.6738   -0.6908 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3563   -0.7211   -1.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4921    3.3228   -2.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3726    1.8026   -3.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
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 44 92  1  0
 59104  1  1
 60105  1  0
 57102  1  1
 58103  1  0
 55100  1  1
 56101  1  0
M  CHG  1  36   1
M  END


  Mrv1652304282207552D          

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 32 31  1  1  0  0  0
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 51 58  1  1  0  0  0
 50 59  1  6  0  0  0
 35 60  1  6  0  0  0
 34 61  1  1  0  0  0
 33 62  1  6  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0060976

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C(=O)OC[C@H]2O[C@@H](OC3=CC(O)=C4C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=[O+]C4=C3)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H44O22/c41-12-24-27(45)30(48)33(51)38(60-24)56-18-7-3-16(4-8-18)37(54)55-14-26-29(47)32(50)34(52)39(62-26)57-19-9-21(44)20-11-23(59-40-35(53)31(49)28(46)25(13-42)61-40)36(58-22(20)10-19)15-1-5-17(43)6-2-15/h1-11,24-35,38-42,45-53H,12-14H2,(H-,43,44)/p+1/t24-,25-,26-,27-,28-,29-,30+,31+,32+,33-,34-,35-,38-,39-,40-/m1/s1

> <INCHI_KEY>
LQFOAAUHSVQTNW-WCEUWYDISA-O

> <FORMULA>
C40H45O22

> <MOLECULAR_WEIGHT>
877.777

> <EXACT_MASS>
877.239699509

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
83.72016912867991

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
-2.1801000000000035

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.376345840025195

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.531657712369424

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678946580048488

> <JCHEM_POLAR_SURFACE_AREA>
357.81

> <JCHEM_REFRACTIVITY>
210.3683

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)methyl]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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -9.336   8.470   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -13.337  10.780   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -13.337  13.860   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -14.670  11.550   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -14.670   8.470   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -12.003   6.930   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    6   31                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   30                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   15                                                            
CONECT   21   14                                                            
CONECT   22   13                                                            
CONECT   23    8   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26                                                            
CONECT   30    3                                                            
CONECT   31    1   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   62                                                  
CONECT   34   33   35   61                                                  
CONECT   35   34   36   60                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   32                                                       
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
CONECT   48   45   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51   59                                                  
CONECT   51   50   52   58                                                  
CONECT   52   51   53   57                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53   49                                                       
CONECT   55   53   56                                                       
CONECT   56   55                                                            
CONECT   57   52                                                            
CONECT   58   51                                                            
CONECT   59   50                                                            
CONECT   60   35                                                            
CONECT   61   34                                                            
CONECT   62   33                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  136    0
END

View in JSmol

Synonyms

Value	Source
7-[[6-O-[4-(b-D-Glucopyranosyloxy)benzoyl]-b-D-glucopyranosyl]oxy]-4',5-dihydroxy-3-(b-D-glucopyranosyloxy)anthocyanidin	Generator
7-[[6-O-[4-(Β-D-glucopyranosyloxy)benzoyl]-β-D-glucopyranosyl]oxy]-4',5-dihydroxy-3-(β-D-glucopyranosyloxy)anthocyanidin	Generator

Chemical Formula

C₄₀H₄₅O₂₂

Average Mass

877.7770 Da

Monoisotopic Mass

877.23970 Da

IUPAC Name

5-hydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)methyl]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=C2)C(=O)OC[C@H]2O[C@@H](OC3=CC(O)=C4C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=[O+]C4=C3)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C40H44O22/c41-12-24-27(45)30(48)33(51)38(60-24)56-18-7-3-16(4-8-18)37(54)55-14-26-29(47)32(50)34(52)39(62-26)57-19-9-21(44)20-11-23(59-40-35(53)31(49)28(46)25(13-42)61-40)36(58-22(20)10-19)15-1-5-17(43)6-2-15/h1-11,24-35,38-42,45-53H,12-14H2,(H-,43,44)/p+1/t24-,25-,26-,27-,28-,29-,30+,31+,32+,33-,34-,35-,38-,39-,40-/m1/s1

InChI Key

LQFOAAUHSVQTNW-WCEUWYDISA-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
Delphinium hybridum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-7-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-7-O-Glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Anthocyanidin-7-o-glycoside
Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzoate ester
Benzopyran
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Polyol
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.81	ALOGPS
logP	-2.2	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.53	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	357.81 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	210.37 m³·mol⁻¹	ChemAxon
Polarizability	83.72 Å³	ChemAxon
Number of Rings	7	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

100914224

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pelargonidin 3-glucoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside) (NP0060976)

MOL for NP0060976 (Pelargonidin 3-glucoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside))

3D MOL for NP0060976 (Pelargonidin 3-glucoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside))

3D SDF for NP0060976 (Pelargonidin 3-glucoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside))

3D-SDF for NP0060976 (Pelargonidin 3-glucoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside))

PDB for NP0060976 (Pelargonidin 3-glucoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside))

3D PDB for NP0060976 (Pelargonidin 3-glucoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside))

SMILES for NP0060976 (Pelargonidin 3-glucoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside))

INCHI for NP0060976 (Pelargonidin 3-glucoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside))

Structure for NP0060976 (Pelargonidin 3-glucoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside))

3D Structure for NP0060976 (Pelargonidin 3-glucoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside))