NP-MRD: Showing NP-Card for Quercetin 3-(2''-sinapoylglucoside)-3'-(6''-sinapoylglucoside)-4'-glucoside (NP0060203)

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Record Information

Version

2.0

Created at

2022-04-28 05:18:04 UTC

Updated at

2022-04-28 05:18:04 UTC

NP-MRD ID

NP0060203

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quercetin 3-(2''-sinapoylglucoside)-3'-(6''-sinapoylglucoside)-4'-glucoside

Description

[(2R,3S,4S,5R,6S)-6-[5-(3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid 3p-o-p-coumaroyl glycosides. These are flavonoid 3p-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Quercetin 3-(2''-sinapoylglucoside)-3'-(6''-sinapoylglucoside)-4'-glucoside is found in Eruca vesicaria and Eruca sativa . Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6S)-6-[5-(3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207182D          

 85 92  0  0  1  0            999 V2000
   -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
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   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0513   -0.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8592    1.2375    0.0000 O   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
   -7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 11 16  1  6  0  0  0
 10 17  1  6  0  0  0
  9 18  1  1  0  0  0
  4 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
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  2 46  1  0  0  0  0
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M  END

     RDKit          3D

145152  0  0  0  0  0  0  0  0999 V2000
    7.4180   -4.3866    4.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9943   -5.5686    3.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7340   -5.9439    3.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -5.1965    3.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -5.6231    3.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -4.8524    3.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553   -3.6582    4.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571   -2.9358    4.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904   -3.4942    3.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898   -1.7162    4.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917   -0.9199    5.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4576    0.9954    2.1140 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0670    3.8488   -1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    4.2124   -2.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    5.1198   -2.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9234    6.5108   -3.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    6.9762   -4.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296    7.9152   -4.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3408    5.1247   -7.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    5.1379   -4.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    4.2345   -4.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2406    1.4023   -4.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    0.0816   -5.1495 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.7141    1.5606   -4.6530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4311   -0.4472   -3.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3184   -1.6229   -3.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4495   -2.4206   -2.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7643   -2.0372   -2.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1478   -2.4700   -2.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4763   -1.2509   -2.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5594   -4.0339   -1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5911   -4.8224   -1.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282207182D          

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   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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   -0.0000    0.0000 C   0  0  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
    1.4289    0.8250    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
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 11 16  1  6  0  0  0
 10 17  1  6  0  0  0
  9 18  1  1  0  0  0
  4 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  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
 20 25  1  0  0  0  0
 24 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 40  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 43  1  1  0  0  0
 22 44  1  6  0  0  0
 21 45  1  1  0  0  0
  2 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 46 52  2  0  0  0  0
 52 53  1  0  0  0  0
 54 53  1  1  0  0  0
 54 55  1  0  0  0  0
 55 56  1  6  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 61 66  1  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 64 69  1  0  0  0  0
 63 70  1  0  0  0  0
 70 71  1  0  0  0  0
 55 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 54 75  1  0  0  0  0
 74 76  1  1  0  0  0
 76 77  1  0  0  0  0
 73 78  1  6  0  0  0
 72 79  1  1  0  0  0
 49 80  2  0  0  0  0
 80 81  1  0  0  0  0
 81 82  2  0  0  0  0
 82 83  1  0  0  0  0
 48 83  2  0  0  0  0
 82 84  1  0  0  0  0
 80 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0060203

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=CC(=CC=C3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)C3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(=O)\C=C\C4=CC(OC)=C(O)C(OC)=C4)C(=O)C4=C(O)C=C(O)C=C4O3)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C55H60O30/c1-73-29-11-21(12-30(74-2)39(29)62)5-9-36(60)77-20-35-43(66)46(69)49(72)54(83-35)80-27-15-23(7-8-26(27)79-53-48(71)45(68)41(64)33(18-56)81-53)50-51(44(67)38-25(59)16-24(58)17-28(38)78-50)85-55-52(47(70)42(65)34(19-57)82-55)84-37(61)10-6-22-13-31(75-3)40(63)32(14-22)76-4/h5-17,33-35,41-43,45-49,52-59,62-66,68-72H,18-20H2,1-4H3/b9-5+,10-6+/t33-,34-,35-,41-,42-,43-,45-,46+,47+,48+,49-,52-,53-,54-,55+/m1/s1

> <INCHI_KEY>
MSTNHYRQLRIDJE-PDFNOYCESA-N

> <FORMULA>
C55H60O30

> <MOLECULAR_WEIGHT>
1201.055

> <EXACT_MASS>
1200.316940532

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
115.29206231252262

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-[5-(3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
0.14899424733333091

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.931205883702955

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.374204610357558

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789670221691866

> <JCHEM_POLAR_SURFACE_AREA>
454.42000000000013

> <JCHEM_REFRACTIVITY>
282.51429999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-[5-(3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7-dihydroxy-4-oxochromen-2-yl)-2-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <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      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0     -11.296  -1.673   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0     -14.670   2.310   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   46                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16   11                                                            
CONECT   17   10                                                            
CONECT   18    9                                                            
CONECT   19    4   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   45                                                  
CONECT   22   21   23   44                                                  
CONECT   23   22   24   43                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   32                                                       
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   35                                                            
CONECT   41   34   42                                                       
CONECT   42   41                                                            
CONECT   43   23                                                            
CONECT   44   22                                                            
CONECT   45   21                                                            
CONECT   46    2   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   83                                                  
CONECT   49   48   50   80                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   46   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   75                                                  
CONECT   55   54   56   72                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   70                                                  
CONECT   64   63   65   69                                                  
CONECT   65   64   66   67                                                  
CONECT   66   65   61                                                       
CONECT   67   65   68                                                       
CONECT   68   67                                                            
CONECT   69   64                                                            
CONECT   70   63   71                                                       
CONECT   71   70                                                            
CONECT   72   55   73   79                                                  
CONECT   73   72   74   78                                                  
CONECT   74   73   75   76                                                  
CONECT   75   74   54                                                       
CONECT   76   74   77                                                       
CONECT   77   76                                                            
CONECT   78   73                                                            
CONECT   79   72                                                            
CONECT   80   49   81   85                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83   84                                                  
CONECT   83   82   48                                                       
CONECT   84   82                                                            
CONECT   85   80                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  184    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4S,5R,6S)-6-[5-(3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₅₅H₆₀O₃₀

Average Mass

1201.0550 Da

Monoisotopic Mass

1200.31694 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-[5-(3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Traditional Name

[(2R,3S,4S,5R,6S)-6-[5-(3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7-dihydroxy-4-oxochromen-2-yl)-2-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=CC(=CC=C3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)C3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(=O)\C=C\C4=CC(OC)=C(O)C(OC)=C4)C(=O)C4=C(O)C=C(O)C=C4O3)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C55H60O30/c1-73-29-11-21(12-30(74-2)39(29)62)5-9-36(60)77-20-35-43(66)46(69)49(72)54(83-35)80-27-15-23(7-8-26(27)79-53-48(71)45(68)41(64)33(18-56)81-53)50-51(44(67)38-25(59)16-24(58)17-28(38)78-50)85-55-52(47(70)42(65)34(19-57)82-55)84-37(61)10-6-22-13-31(75-3)40(63)32(14-22)76-4/h5-17,33-35,41-43,45-49,52-59,62-66,68-72H,18-20H2,1-4H3/b9-5+,10-6+/t33-,34-,35-,41-,42-,43-,45-,46+,47+,48+,49-,52-,53-,54-,55+/m1/s1

InChI Key

MSTNHYRQLRIDJE-PDFNOYCESA-N

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
Eruca vesicaria	LOTUS Database	35616633
Eruca vesicaria subsp. Sativa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 3p-o-p-coumaroyl glycosides. These are flavonoid 3p-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 3p-O-p-coumaroyl glycosides

Alternative Parents

Substituents

Flavonoid 3p-o-6-p-coumaroyl-glycoside
Flavonoid-3-o-glycoside
Hydroxyflavonoid
Flavone
7-hydroxyflavonoid
5-hydroxyflavonoid
Phenolic glycoside
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Chromone
M-dimethoxybenzene
Dimethoxybenzene
1-benzopyran
Methoxyphenol
Benzopyran
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Pyran
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	2.02	ALOGPS
logP	0.15	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	454.42 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	282.51 m³·mol⁻¹	ChemAxon
Polarizability	115.29 Å³	ChemAxon
Number of Rings	8	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

163013391

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Quercetin 3-(2''-sinapoylglucoside)-3'-(6''-sinapoylglucoside)-4'-glucoside (NP0060203)

MOL for NP0060203 (Quercetin 3-(2''-sinapoylglucoside)-3'-(6''-sinapoylglucoside)-4'-glucoside)

3D MOL for NP0060203 (Quercetin 3-(2''-sinapoylglucoside)-3'-(6''-sinapoylglucoside)-4'-glucoside)

3D SDF for NP0060203 (Quercetin 3-(2''-sinapoylglucoside)-3'-(6''-sinapoylglucoside)-4'-glucoside)

3D-SDF for NP0060203 (Quercetin 3-(2''-sinapoylglucoside)-3'-(6''-sinapoylglucoside)-4'-glucoside)

PDB for NP0060203 (Quercetin 3-(2''-sinapoylglucoside)-3'-(6''-sinapoylglucoside)-4'-glucoside)

3D PDB for NP0060203 (Quercetin 3-(2''-sinapoylglucoside)-3'-(6''-sinapoylglucoside)-4'-glucoside)

SMILES for NP0060203 (Quercetin 3-(2''-sinapoylglucoside)-3'-(6''-sinapoylglucoside)-4'-glucoside)

INCHI for NP0060203 (Quercetin 3-(2''-sinapoylglucoside)-3'-(6''-sinapoylglucoside)-4'-glucoside)

Structure for NP0060203 (Quercetin 3-(2''-sinapoylglucoside)-3'-(6''-sinapoylglucoside)-4'-glucoside)

3D Structure for NP0060203 (Quercetin 3-(2''-sinapoylglucoside)-3'-(6''-sinapoylglucoside)-4'-glucoside)