NP-MRD: Showing NP-Card for Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside (NP0047136)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-03-17 20:35:14 UTC

Updated at

2022-03-17 20:35:14 UTC

NP-MRD ID

NP0047136

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241220372D          

 46 50  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9686    3.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7259    2.7713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8211    1.9518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1591    1.4596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4018    1.7868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3065    2.6063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5492    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7397    1.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2543    0.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5785    1.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3880    3.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9714    0.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9677   -0.7819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2514   -1.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5388   -0.7756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5424    0.0494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2587    0.4587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298    0.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8225   -1.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6803   -1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2940   -2.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0766   -2.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1286   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767   -2.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  2 27  1  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
  9 38  1  0  0  0  0
 12 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  6  0  0  0
 23 30  1  1  0  0  0
 22 31  1  6  0  0  0
 32 33  1  0  0  0  0
 32 37  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
 37 38  1  1  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
 34 41  1  1  0  0  0
 33 42  1  1  0  0  0
 42 46  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END


  Mrv0541 02241220372D          

 46 50  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9686    3.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7259    2.7713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8211    1.9518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1591    1.4596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4018    1.7868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3065    2.6063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5492    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7397    1.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2543    0.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5785    1.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3880    3.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9714    0.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9677   -0.7819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2514   -1.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5388   -0.7756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5424    0.0494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2587    0.4587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298    0.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8225   -1.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6803   -1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2940   -2.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0766   -2.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1286   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767   -2.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  2 27  1  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
  9 38  1  0  0  0  0
 12 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  6  0  0  0
 23 30  1  1  0  0  0
 22 31  1  6  0  0  0
 32 33  1  0  0  0  0
 32 37  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
 37 38  1  1  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
 34 41  1  1  0  0  0
 33 42  1  1  0  0  0
 42 46  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047136

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O[C@@H]2O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]2O)=C(O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O17/c1-9-19(34)22(37)24(39)28(42-9)43-12-6-15(33)18-16(7-12)44-26(11-3-4-13(31)14(32)5-11)27(21(18)36)46-29-25(40)23(38)20(35)17(45-29)8-41-10(2)30/h3-7,9,17,19-20,22-25,28-29,31-35,37-40H,8H2,1-2H3/t9-,17+,19-,20-,22+,23-,24+,25+,28-,29-/m0/s1

> <INCHI_KEY>
QBFLREGYLMFMCL-DAYMEKKUSA-N

> <FORMULA>
C29H32O17

> <MOLECULAR_WEIGHT>
652.5542

> <EXACT_MASS>
652.163949598

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
62.8222571868244

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
-0.924868012333333

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.746787827492474

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.107097784517235

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491028644426606

> <JCHEM_POLAR_SURFACE_AREA>
271.59

> <JCHEM_REFRACTIVITY>
149.0277

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -13.291   5.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.625   4.706   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.625   3.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.291   2.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.957   3.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.957   4.706   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.624   5.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.624   2.396   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.290   3.166   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.290   4.706   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.956   5.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.623   7.786   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.956   7.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.623   4.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.289   5.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.289   7.016   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.624   0.856   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.291   0.856   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.955   7.786   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.623   9.326   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -18.608   5.784   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -20.022   5.173   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -20.199   3.643   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -18.964   2.725   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -17.550   3.335   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.372   4.865   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -15.959   5.476   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -16.314   2.417   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -19.141   1.195   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -21.613   3.032   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -21.258   6.092   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.280   0.080   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.273  -1.460   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.936  -2.224   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.606  -1.448   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.612   0.092   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.950   0.856   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.282   0.868   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.269  -2.212   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.929  -3.764   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -10.603  -2.236   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.749  -4.797   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -13.210  -4.310   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -11.440  -6.306   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -10.597  -3.776   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   38                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   20                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   19                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19   16                                                            
CONECT   20   12                                                            
CONECT   21   22   26                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   28                                                  
CONECT   26   21   25   27                                                  
CONECT   27    2   26                                                       
CONECT   28   25                                                            
CONECT   29   24                                                            
CONECT   30   23                                                            
CONECT   31   22                                                            
CONECT   32   33   37                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   32   36   38                                                  
CONECT   38    9   37                                                       
CONECT   39   36                                                            
CONECT   40   35                                                            
CONECT   41   34                                                            
CONECT   42   33   46                                                       
CONECT   43   44   45   46                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   42   43                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₂O₁₇

Average Mass

652.5542 Da

Monoisotopic Mass

652.16395 Da

IUPAC Name

[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Traditional Name

[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O[C@@H]2O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]2O)=C(O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C29H32O17/c1-9-19(34)22(37)24(39)28(42-9)43-12-6-15(33)18-16(7-12)44-26(11-3-4-13(31)14(32)5-11)27(21(18)36)46-29-25(40)23(38)20(35)17(45-29)8-41-10(2)30/h3-7,9,17,19-20,22-25,28-29,31-35,37-40H,8H2,1-2H3/t9-,17+,19-,20-,22+,23-,24+,25+,28-,29-/m0/s1

InChI Key

QBFLREGYLMFMCL-DAYMEKKUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Vicia faba	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Flavone
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Hydroxyflavonoid
Cinnamic acid ester
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Glycosyl compound
O-glycosyl compound
Disaccharide
Chromone
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Fatty acid ester
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Fatty acyl
Oxane
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Hemiacetal
Secondary alcohol
Carboxylic acid ester
Ether
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Polyol
Oxacycle
Organoheterocyclic compound
Primary alcohol
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

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	0.42	ALOGPS
logP	-0.92	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	271.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	149.03 m³·mol⁻¹	ChemAxon
Polarizability	62.82 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

FDB007494

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

102470786

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside (NP0047136)

MOL for NP0047136 (Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside)

3D MOL for NP0047136 (Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside)

3D SDF for NP0047136 (Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside)

3D-SDF for NP0047136 (Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside)

PDB for NP0047136 (Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside)

3D PDB for NP0047136 (Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside)

SMILES for NP0047136 (Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside)

INCHI for NP0047136 (Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside)

Structure for NP0047136 (Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside)

3D Structure for NP0047136 (Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside)