NP-MRD: Showing NP-Card for 3'-(2'',3'',6''-Trigalloylglucosyl)-phloroacetophenone (NP0335659)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 02:37:49 UTC

Updated at

2024-09-11 02:37:49 UTC

NP-MRD ID

NP0335659

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3'-(2'',3'',6''-Trigalloylglucosyl)-phloroacetophenone

Description

Based on a literature review very few articles have been published on 3'-(2'',3'',6''-Trigalloylglucosyl)-phloroacetophenone.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262305102D          

 56 60  0  0  0  0            999 V2000
   -7.1447    0.8250    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
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    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
   -7.8592    1.2375    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
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   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
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    7.4250    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
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    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    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    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
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    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
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    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
   -5.7158    3.3000    0.0000 O   0  0  0  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
   -7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  2  0  0  0  0
 18  4  1  0  0  0  0
 19  5  2  0  0  0  0
 20  6  1  0  0  0  0
 21  7  2  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  2  0  0  0  0
 25 16  2  0  0  0  0
 25 17  1  0  0  0  0
 26 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 20  2  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  2  0  0  0  0
 29 24  1  0  0  0  0
 30 24  1  0  0  0  0
 31 28  1  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
 35 13  1  0  0  0  0
 36 10  2  0  0  0  0
 37 14  1  0  0  0  0
 38 15  1  0  0  0  0
 39 16  1  0  0  0  0
 40 17  1  0  0  0  0
 41 18  1  0  0  0  0
 42 19  1  0  0  0  0
 43 20  1  0  0  0  0
 44 21  1  0  0  0  0
 45 25  1  0  0  0  0
 46 26  1  0  0  0  0
 47 27  1  0  0  0  0
 48 28  1  0  0  0  0
 49 29  1  0  0  0  0
 50 33  2  0  0  0  0
 51 34  2  0  0  0  0
 52 35  2  0  0  0  0
 53  9  1  0  0  0  0
 53 33  1  0  0  0  0
 54 22  1  0  0  0  0
 54 30  1  0  0  0  0
 55 31  1  0  0  0  0
 55 34  1  0  0  0  0
 56 32  1  0  0  0  0
 56 35  1  0  0  0  0
M  END


  Mrv2104 05262305102D          

 56 60  0  0  0  0            999 V2000
   -7.1447    0.8250    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
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    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
   -7.8592    1.2375    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
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   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
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    7.4250    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
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    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    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    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
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    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
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    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
   -5.7158    3.3000    0.0000 O   0  0  0  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
   -7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  2  0  0  0  0
 18  4  1  0  0  0  0
 19  5  2  0  0  0  0
 20  6  1  0  0  0  0
 21  7  2  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  2  0  0  0  0
 25 16  2  0  0  0  0
 25 17  1  0  0  0  0
 26 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 20  2  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  2  0  0  0  0
 29 24  1  0  0  0  0
 30 24  1  0  0  0  0
 31 28  1  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
 35 13  1  0  0  0  0
 36 10  2  0  0  0  0
 37 14  1  0  0  0  0
 38 15  1  0  0  0  0
 39 16  1  0  0  0  0
 40 17  1  0  0  0  0
 41 18  1  0  0  0  0
 42 19  1  0  0  0  0
 43 20  1  0  0  0  0
 44 21  1  0  0  0  0
 45 25  1  0  0  0  0
 46 26  1  0  0  0  0
 47 27  1  0  0  0  0
 48 28  1  0  0  0  0
 49 29  1  0  0  0  0
 50 33  2  0  0  0  0
 51 34  2  0  0  0  0
 52 35  2  0  0  0  0
 53  9  1  0  0  0  0
 53 33  1  0  0  0  0
 54 22  1  0  0  0  0
 54 30  1  0  0  0  0
 55 31  1  0  0  0  0
 55 34  1  0  0  0  0
 56 32  1  0  0  0  0
 56 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335659

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1/C35H30O21/c1-10(36)23-14(37)8-15(38)24(29(23)49)30-32(56-35(52)13-6-20(43)27(47)21(44)7-13)31(55-34(51)12-4-18(41)26(46)19(42)5-12)28(48)22(54-30)9-53-33(50)11-2-16(39)25(45)17(40)3-11/h2-8,22,28,30-32,37-49H,9H2,1H3

> <INCHI_KEY>
AAXKOSGKHIOTGK-UHFFFAOYNA-N

> <FORMULA>
C35H30O21

> <MOLECULAR_WEIGHT>
786.604

> <EXACT_MASS>
786.127957986

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
73.79545363285601

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-(3-acetyl-2,4,6-trihydroxyphenyl)-3-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
3.916688115666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.061260935587027

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.613645062407603

> <JCHEM_PKA_STRONGEST_BASIC>
-4.609510504860444

> <JCHEM_POLAR_SURFACE_AREA>
368.19000000000005

> <JCHEM_REFRACTIVITY>
182.81590000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[6-(3-acetyl-2,4,6-trihydroxyphenyl)-3-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.004  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.671  13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.671   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.671  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.671   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669  15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -17.338  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -16.004  13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.671   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336  16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -17.338  13.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.337  10.780   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -16.004   1.540   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -17.338   3.850   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -14.671   8.470   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -12.003  16.170   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.668  16.170   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -18.672  10.780   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -16.004  15.400   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.336  17.710   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -18.672  13.860   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -12.003  11.550   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -10.669   6.160   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -13.337   9.240   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11   16                                                       
CONECT    3   11   17                                                       
CONECT    4   12   18                                                       
CONECT    5   12   19                                                       
CONECT    6   13   20                                                       
CONECT    7   13   21                                                       
CONECT    8   14   15                                                       
CONECT    9   22   53                                                       
CONECT   10    1   23   36                                                  
CONECT   11    2    3   33                                                  
CONECT   12    4    5   34                                                  
CONECT   13    6    7   35                                                  
CONECT   14    8   23   37                                                  
CONECT   15    8   24   38                                                  
CONECT   16    2   25   39                                                  
CONECT   17    3   25   40                                                  
CONECT   18    4   26   41                                                  
CONECT   19    5   26   42                                                  
CONECT   20    6   27   43                                                  
CONECT   21    7   27   44                                                  
CONECT   22    9   28   54                                                  
CONECT   23   10   14   29                                                  
CONECT   24   15   29   30                                                  
CONECT   25   16   17   45                                                  
CONECT   26   18   19   46                                                  
CONECT   27   20   21   47                                                  
CONECT   28   22   31   48                                                  
CONECT   29   23   24   49                                                  
CONECT   30   24   32   54                                                  
CONECT   31   28   32   55                                                  
CONECT   32   30   31   56                                                  
CONECT   33   11   50   53                                                  
CONECT   34   12   51   55                                                  
CONECT   35   13   52   56                                                  
CONECT   36   10                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
CONECT   49   29                                                            
CONECT   50   33                                                            
CONECT   51   34                                                            
CONECT   52   35                                                            
CONECT   53    9   33                                                       
CONECT   54   22   30                                                       
CONECT   55   31   34                                                       
CONECT   56   32   35                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₀O₂₁

Average Mass

786.6040 Da

Monoisotopic Mass

786.12796 Da

IUPAC Name

[6-(3-acetyl-2,4,6-trihydroxyphenyl)-3-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Traditional Name

[6-(3-acetyl-2,4,6-trihydroxyphenyl)-3-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O

InChI Identifier

InChI=1/C35H30O21/c1-10(36)23-14(37)8-15(38)24(29(23)49)30-32(56-35(52)13-6-20(43)27(47)21(44)7-13)31(55-34(51)12-4-18(41)26(46)19(42)5-12)28(48)22(54-30)9-53-33(50)11-2-16(39)25(45)17(40)3-11/h2-8,22,28,30-32,37-49H,9H2,1H3

InChI Key

AAXKOSGKHIOTGK-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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	3.92	ChemAxon
pKa (Strongest Acidic)	7.61	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	368.19 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	182.82 m³·mol⁻¹	ChemAxon
Polarizability	73.8 Å³	ChemAxon
Number of Rings	5	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3'-(2'',3'',6''-Trigalloylglucosyl)-phloroacetophenone (NP0335659)

MOL for NP0335659 (3'-(2'',3'',6''-Trigalloylglucosyl)-phloroacetophenone)

3D MOL for NP0335659 (3'-(2'',3'',6''-Trigalloylglucosyl)-phloroacetophenone)

3D SDF for NP0335659 (3'-(2'',3'',6''-Trigalloylglucosyl)-phloroacetophenone)

3D-SDF for NP0335659 (3'-(2'',3'',6''-Trigalloylglucosyl)-phloroacetophenone)

PDB for NP0335659 (3'-(2'',3'',6''-Trigalloylglucosyl)-phloroacetophenone)

3D PDB for NP0335659 (3'-(2'',3'',6''-Trigalloylglucosyl)-phloroacetophenone)

SMILES for NP0335659 (3'-(2'',3'',6''-Trigalloylglucosyl)-phloroacetophenone)

INCHI for NP0335659 (3'-(2'',3'',6''-Trigalloylglucosyl)-phloroacetophenone)

Structure for NP0335659 (3'-(2'',3'',6''-Trigalloylglucosyl)-phloroacetophenone)

3D Structure for NP0335659 (3'-(2'',3'',6''-Trigalloylglucosyl)-phloroacetophenone)