NP-MRD: Showing NP-Card for Quercetin 3-O-[(2,3,4-triacetyl-alpha-rhamnopyranosyl)-(1-6)-3-acetyl-bet+ (NP0030360)

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Record Information

Version

2.0

Created at

2021-06-19 21:44:17 UTC

Updated at

2021-06-29 23:58:17 UTC

NP-MRD ID

NP0030360

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quercetin 3-O-[(2,3,4-triacetyl-alpha-rhamnopyranosyl)-(1-6)-3-acetyl-bet+

Provided By

JEOL Database JEOL Logo

Description

Quercetin 3-O-[(2,3,4-triacetyl-alpha-rhamnopyranosyl)-(1-6)-3-acetyl-bet+ is found in Centaurium spicatum. Quercetin 3-O-[(2,3,4-triacetyl-alpha-rhamnopyranosyl)-(1-6)-3-acetyl-bet+ was first documented in 2001 (Shahat, A. A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123443D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192123443D          

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M  END
> <DATABASE_ID>
NP0030360

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]4([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])O[H])=C(OC2=C1[H])C1=C([H])C(O[H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H38O20/c1-12-28(49-13(2)36)32(51-15(4)38)33(52-16(5)39)35(48-12)47-11-23-25(44)30(50-14(3)37)27(46)34(54-23)55-31-26(45)24-21(43)9-18(40)10-22(24)53-29(31)17-6-7-19(41)20(42)8-17/h6-10,12,23,25,27-28,30,32-35,40-44,46H,11H2,1-5H3/t12-,23+,25-,27+,28-,30-,32+,33+,34-,35+/m0/s1

> <INCHI_KEY>
YYJHXDJUYFZIJA-WRMSZDOOSA-N

> <FORMULA>
C35H38O20

> <MOLECULAR_WEIGHT>
778.669

> <EXACT_MASS>
778.195643624

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
73.05520794185361

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
0.8957406663333343

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.872522805278203

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3724055531852

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6634709825006917

> <JCHEM_POLAR_SURFACE_AREA>
289.8

> <JCHEM_REFRACTIVITY>
176.75109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,5-dihydroxy-6-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 97  0  0  0  0  0  0  0  0999 V2000
   -2.7052   -6.4848    1.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285   -5.3299    2.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8155   -5.3180    1.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479   -4.2995    2.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113   -3.0905    2.8735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8797   -2.2072    3.8336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2611   -3.0464    4.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   -1.3392    3.0707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5221   -1.1651    3.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -0.4011    3.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191    1.0101    3.2244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.5530    2.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    1.3760    0.9935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6667    2.0173    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    1.9764    0.5209 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0184    1.6078   -0.8686 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    2.5041   -1.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958    2.0018   -3.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    3.5774   -1.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849    1.4044    1.3889 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2495    2.0453    1.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    1.4387    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3054    2.2342   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943    0.3965   -0.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788    1.6491    2.8758 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6526    3.0799    3.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561    3.4646    4.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    4.9583    4.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461    2.7041    5.3598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -1.9383    1.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856   -1.8635    0.9114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4166   -2.7018   -0.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -1.9584   -1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108   -1.9819   -1.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -2.7610   -1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156   -4.1455   -1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -4.8732   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860   -4.2145   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -4.9231    0.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114   -2.8459   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155   -2.2662   -0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -2.1148   -1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793   -1.2500   -3.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523   -0.4997   -3.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937    0.1743   -4.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331    0.9687   -5.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368    1.6162   -6.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277    1.0978   -5.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815    0.4171   -3.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673    0.5831   -3.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -0.3844   -3.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815   -1.1076   -1.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -0.9844   -1.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0068   -2.3277    1.5758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8252   -1.1850    1.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690   -7.3171    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207   -6.1924    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   -6.8132    2.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361   -3.3683    3.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404   -1.5279    4.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   -3.8134    4.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849   -0.3523    2.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526   -2.1463    3.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737   -0.7333    4.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531    1.2592    4.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070    0.3051    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162    1.8483   -0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975    3.0968    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139    1.6109    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    3.0689    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9318    0.9343   -3.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838    2.5265   -3.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332    2.1878   -3.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788    0.3248    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9449    1.7303   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8475    2.3064    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0589    3.2287   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    1.2033    3.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389    5.2527    5.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711    5.3795    3.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837    5.3411    4.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826   -0.8107    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -4.6688   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142   -5.9412   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   -4.2526    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498   -1.2964   -0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444   -1.0488   -1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    0.0833   -5.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    2.1052   -6.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668    1.7160   -5.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1913    0.0464   -2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816   -2.9450    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819   -0.8668    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  1  0
 15 20  1  0
 20 25  1  0
 25 11  1  0
 11 12  1  0
 12 13  1  0
 13 15  1  0
 11 10  1  0
 20 21  1  0
 52 53  2  0
 45 46  1  0
 44 45  2  0
 44 43  1  0
 35 42  2  0
 48 49  1  0
 46 48  2  0
 51 52  1  0
 49 51  2  0
 42 40  1  0
 46 47  1  0
 31 54  1  0
 54  5  1  0
  5  6  1  0
  6  8  1  0
  8 30  1  0
 30 31  1  0
  6  7  1  0
  5  4  1  0
 54 55  1  0
 10  9  1  0
 33 32  1  0
 52 33  1  0
 26 27  1  0
 49 50  1  0
 27 28  1  0
 40 38  2  0
 21 22  1  0
 33 34  2  0
 22 23  1  0
 38 37  1  0
 16 17  1  0
 34 43  1  0
 17 18  1  0
 37 36  2  0
 27 29  2  0
 36 35  1  0
 22 24  2  0
 44 51  1  0
 17 19  2  0
  4  2  1  0
 38 39  1  0
  2  3  2  0
 34 35  1  0
  2  1  1  0
 15 16  1  0
 13 14  1  0
 25 26  1  0
  8  9  1  0
 31 32  1  0
 42 87  1  0
 37 84  1  0
 36 83  1  0
 39 85  1  0
 41 86  1  0
 45 88  1  0
 48 90  1  0
 47 89  1  0
 50 91  1  0
 15 70  1  6
 11 65  1  1
 14 67  1  0
 14 68  1  0
 14 69  1  0
 13 66  1  1
 25 78  1  1
 20 74  1  1
  7 61  1  0
 31 82  1  6
  6 60  1  1
  5 59  1  1
 54 92  1  6
 55 93  1  0
  9 63  1  0
  9 64  1  0
  8 62  1  6
 28 79  1  0
 28 80  1  0
 28 81  1  0
 23 75  1  0
 23 76  1  0
 23 77  1  0
 18 71  1  0
 18 72  1  0
 18 73  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.705  -6.485   1.808  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.628  -5.330   2.045  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.816  -5.318   1.757  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.948  -4.300   2.614  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.711  -3.091   2.874  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.880  -2.207   3.834  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.261  -3.046   4.820  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.849  -1.339   3.071  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.522  -1.165   3.824  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.438  -0.401   3.081  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.319   1.010   3.224  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.715   1.553   2.395  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.488   1.376   0.994  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.667   2.017   0.264  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.850   1.976   0.521  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.018   1.608  -0.869  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.655   2.504  -1.669  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.696   2.002  -3.079  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.115   3.577  -1.309  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.985   1.404   1.389  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.249   2.045   1.089  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.051   1.439   0.176  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.305   2.234  -0.017  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.794   0.397  -0.416  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.679   1.649   2.876  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.653   3.080   3.109  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.756   3.465   4.408  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.735   4.958   4.508  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.846   2.704   5.360  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.563  -1.938   1.797  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.686  -1.863   0.911  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.417  -2.702  -0.221  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.118  -1.958  -1.348  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.911  -1.982  -1.945  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.223  -2.761  -1.410  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.116  -4.146  -1.187  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.198  -4.873  -0.686  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.386  -4.215  -0.412  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.445  -4.923   0.078  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.511  -2.846  -0.633  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.716  -2.266  -0.341  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.441  -2.115  -1.135  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.579  -1.250  -3.074  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.552  -0.500  -3.681  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.194   0.174  -4.848  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.133   0.969  -5.498  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.737   1.616  -6.630  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.428   1.098  -5.005  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.781   0.417  -3.842  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.067   0.583  -3.403  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.845  -0.384  -3.179  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.182  -1.108  -1.947  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.291  -0.984  -1.431  0.00  0.00           O+0
HETATM   54  C   UNK     0      -4.007  -2.328   1.576  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.825  -1.185   1.888  0.00  0.00           O+0
HETATM   56  H   UNK     0      -3.269  -7.317   1.377  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.921  -6.192   1.106  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.271  -6.813   2.756  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.636  -3.368   3.396  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.540  -1.528   4.385  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.901  -3.813   4.332  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.285  -0.352   2.878  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.053  -2.146   3.956  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.674  -0.733   4.820  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.053   1.259   4.256  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.507   0.305   0.761  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.616   1.848  -0.816  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.698   3.097   0.449  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.614   1.611   0.634  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.817   3.069   0.623  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.932   0.934  -3.094  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.484   2.527  -3.626  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.733   2.188  -3.559  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.079   0.325   1.214  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.945   1.730  -0.747  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.848   2.306   0.929  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.059   3.229  -0.397  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.490   1.203   3.466  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.839   5.253   5.556  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.571   5.380   3.944  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.784   5.341   4.130  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.783  -0.811   0.619  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.813  -4.669  -1.403  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.114  -5.941  -0.512  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.150  -4.253   0.187  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.650  -1.296  -0.492  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.544  -1.049  -1.308  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.189   0.083  -5.251  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.493   2.105  -6.997  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.167   1.716  -5.505  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.191   0.046  -2.589  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.582  -2.945   0.878  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.182  -0.867   1.034  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   54    6    4   59                                             
CONECT    6    5    8    7   60                                             
CONECT    7    6   61                                                       
CONECT    8    6   30    9   62                                             
CONECT    9   10    8   63   64                                             
CONECT   10   11    9                                                       
CONECT   11   25   12   10   65                                             
CONECT   12   11   13                                                       
CONECT   13   12   15   14   66                                             
CONECT   14   13   67   68   69                                             
CONECT   15   20   13   16   70                                             
CONECT   16   17   15                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   71   72   73                                             
CONECT   19   17                                                            
CONECT   20   15   25   21   74                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   75   76   77                                             
CONECT   24   22                                                            
CONECT   25   20   11   26   78                                             
CONECT   26   27   25                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   79   80   81                                             
CONECT   29   27                                                            
CONECT   30    8   31                                                       
CONECT   31   54   30   32   82                                             
CONECT   32   33   31                                                       
CONECT   33   32   52   34                                                  
CONECT   34   33   43   35                                                  
CONECT   35   42   36   34                                                  
CONECT   36   37   35   83                                                  
CONECT   37   38   36   84                                                  
CONECT   38   40   37   39                                                  
CONECT   39   38   85                                                       
CONECT   40   41   42   38                                                  
CONECT   41   40   86                                                       
CONECT   42   35   40   87                                                  
CONECT   43   44   34                                                       
CONECT   44   45   43   51                                                  
CONECT   45   46   44   88                                                  
CONECT   46   45   48   47                                                  
CONECT   47   46   89                                                       
CONECT   48   49   46   90                                                  
CONECT   49   48   51   50                                                  
CONECT   50   49   91                                                       
CONECT   51   52   49   44                                                  
CONECT   52   53   51   33                                                  
CONECT   53   52                                                            
CONECT   54   31    5   55   92                                             
CONECT   55   54   93                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61    7                                                            
CONECT   62    8                                                            
CONECT   63    9                                                            
CONECT   64    9                                                            
CONECT   65   11                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   14                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   18                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   20                                                            
CONECT   75   23                                                            
CONECT   76   23                                                            
CONECT   77   23                                                            
CONECT   78   25                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   31                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   39                                                            
CONECT   86   41                                                            
CONECT   87   42                                                            
CONECT   88   45                                                            
CONECT   89   47                                                            
CONECT   90   48                                                            
CONECT   91   50                                                            
CONECT   92   54                                                            
CONECT   93   55                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  194    0
END

RDKit          3D

93 97  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₈O₂₀

Average Mass

778.6690 Da

Monoisotopic Mass

778.19564 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,5-dihydroxy-6-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-4-yl acetate

Traditional Name

(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,5-dihydroxy-6-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-4-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(=O)C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]4([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])O[H])=C(OC2=C1[H])C1=C([H])C(O[H])=C(O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C35H38O20/c1-12-28(49-13(2)36)32(51-15(4)38)33(52-16(5)39)35(48-12)47-11-23-25(44)30(50-14(3)37)27(46)34(54-23)55-31-26(45)24-21(43)9-18(40)10-22(24)53-29(31)17-6-7-19(41)20(42)8-17/h6-10,12,23,25,27-28,30,32-35,40-44,46H,11H2,1-5H3/t12-,23+,25-,27+,28-,30-,32+,33+,34-,35+/m0/s1

InChI Key

YYJHXDJUYFZIJA-WRMSZDOOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Schenkia spicata	JEOL database	Shahat, A. A., et al, Magn. Reson. Chem. 39, 625 (2001)

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	2.83	ALOGPS
logP	0.9	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	289.8 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	176.75 m³·mol⁻¹	ChemAxon
Polarizability	73.06 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

Not Available

References

General References

Shahat, A. A., et al. (2001). Shahat, A. A., et al, Magn. Reson. Chem. 39, 625 (2001). Mag. Reson. Chem..

Showing NP-Card for Quercetin 3-O-[(2,3,4-triacetyl-alpha-rhamnopyranosyl)-(1-6)-3-acetyl-bet+ (NP0030360)

MOL for NP0030360 (Quercetin 3-O-[(2,3,4-triacetyl-alpha-rhamnopyranosyl)-(1-6)-3-acetyl-bet+)

3D MOL for NP0030360 (Quercetin 3-O-[(2,3,4-triacetyl-alpha-rhamnopyranosyl)-(1-6)-3-acetyl-bet+)

3D SDF for NP0030360 (Quercetin 3-O-[(2,3,4-triacetyl-alpha-rhamnopyranosyl)-(1-6)-3-acetyl-bet+)

3D-SDF for NP0030360 (Quercetin 3-O-[(2,3,4-triacetyl-alpha-rhamnopyranosyl)-(1-6)-3-acetyl-bet+)

PDB for NP0030360 (Quercetin 3-O-[(2,3,4-triacetyl-alpha-rhamnopyranosyl)-(1-6)-3-acetyl-bet+)

3D PDB for NP0030360 (Quercetin 3-O-[(2,3,4-triacetyl-alpha-rhamnopyranosyl)-(1-6)-3-acetyl-bet+)

SMILES for NP0030360 (Quercetin 3-O-[(2,3,4-triacetyl-alpha-rhamnopyranosyl)-(1-6)-3-acetyl-bet+)

INCHI for NP0030360 (Quercetin 3-O-[(2,3,4-triacetyl-alpha-rhamnopyranosyl)-(1-6)-3-acetyl-bet+)

Structure for NP0030360 (Quercetin 3-O-[(2,3,4-triacetyl-alpha-rhamnopyranosyl)-(1-6)-3-acetyl-bet+)

3D Structure for NP0030360 (Quercetin 3-O-[(2,3,4-triacetyl-alpha-rhamnopyranosyl)-(1-6)-3-acetyl-bet+)