NP-MRD: Showing NP-Card for 6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl)oxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0330641)

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Record Information

Version

2.0

Created at

2022-09-12 16:11:05 UTC

Updated at

2022-09-12 16:11:05 UTC

NP-MRD ID

NP0330641

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl)oxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Description

6-({2-Carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. 6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl)oxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is found in Medicago truncatula. 6-({2-Carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241506292D          

 56 61  0  0  0  0            999 V2000
   -4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   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
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   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
    2.1434   -0.4125    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
    2.8579    0.8250    0.0000 O   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  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
   -2.1434    1.2375    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
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    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
   -5.7158   -6.6000    0.0000 O   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   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 21 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 33 39  1  0  0  0  0
 17 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 10 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  7 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
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  5 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
M  END

     RDKit          3D

 90 95  0  0  0  0  0  0  0  0999 V2000
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   -1.2027   -0.7332    3.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9727    0.8418    1.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280    0.1199    0.5313 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1744    0.1162   -0.6632 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3277   -0.3713   -2.0998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4453   -1.4746   -2.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888    0.8031   -2.9868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2295    0.6819   -3.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072    2.1211   -2.3073 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6156    3.1135   -3.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    3.8664   -3.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387    3.2069   -4.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    2.2344   -1.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651    1.1306   -0.4657 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6516    0.6654    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845    1.2586    1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102    1.3218    2.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5191   -2.4271   -1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1613   -0.2690   -0.0363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1112   -1.5121   -0.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820   -0.2849    1.0697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2685   -0.9883    0.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4435   -0.2184    0.6144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4015   -0.8387    1.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6918   -0.4061    1.2188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0289    0.7228    2.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1981    1.2183    2.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2986    1.2749    2.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2356    1.2048   -0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3784   -0.4137   -2.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8679    1.1441   -2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1969    2.8273   -5.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    1.5547    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815    1.7338    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2707    2.1356    4.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1513    0.1390    2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7631   -0.6788    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6301   -1.8068    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52 51  1  0
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 28 29  1  0
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M  END


  Mrv1533004241506292D          

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   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 O   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   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 21 32  1  0  0  0  0
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 33 39  1  0  0  0  0
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 40 42  1  0  0  0  0
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 44 45  1  0  0  0  0
  7 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
  5 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330641

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(O)C(OC2C(O)C(OC3C(O)C(O)C(OC3OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)C(O)=O)OC(C2O)C(O)=O)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H34O23/c34-9-3-1-8(2-4-9)13-7-12(36)15-11(35)5-10(6-14(15)51-13)50-33-27(19(40)18(39)25(55-33)29(46)47)56-32-22(43)23(21(42)26(54-32)30(48)49)52-31-20(41)16(37)17(38)24(53-31)28(44)45/h1-7,16-27,31-35,37-43H,(H,44,45)(H,46,47)(H,48,49)

> <INCHI_KEY>
VBGVAYOUVPCTIL-UHFFFAOYSA-N

> <FORMULA>
C33H34O23

> <MOLECULAR_WEIGHT>
798.612

> <EXACT_MASS>
798.149087355

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
73.39900931943149

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
-2.142226637

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9563988010386515

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4473128422732047

> <JCHEM_PKA_STRONGEST_BASIC>
-6.394826028326475

> <JCHEM_POLAR_SURFACE_AREA>
375.65

> <JCHEM_REFRACTIVITY>
169.48710000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl)oxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0      -8.002 -13.860   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -10.669  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   52                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   50                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   45                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   43                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   40                                                  
CONECT   18   17   19                                                       
CONECT   19   18   12   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   25   32                                                  
CONECT   32   31   21                                                       
CONECT   33   29   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   33                                                       
CONECT   40   17   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   10   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44    7   46                                                  
CONECT   46   45                                                            
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50    5   51                                                       
CONECT   51   50   52   54                                                  
CONECT   52   51    2   53                                                  
CONECT   53   52                                                            
CONECT   54   51   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Value	Source
6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₃₃H₃₄O₂₃

Average Mass

798.6120 Da

Monoisotopic Mass

798.14909 Da

IUPAC Name

6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl)oxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC2C(O)C(OC3C(O)C(O)C(OC3OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)C(O)=O)OC(C2O)C(O)=O)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C33H34O23/c34-9-3-1-8(2-4-9)13-7-12(36)15-11(35)5-10(6-14(15)51-13)50-33-27(19(40)18(39)25(55-33)29(46)47)56-32-22(43)23(21(42)26(54-32)30(48)49)52-31-20(41)16(37)17(38)24(53-31)28(44)45/h1-7,16-27,31-35,37-43H,(H,44,45)(H,46,47)(H,48,49)

InChI Key

VBGVAYOUVPCTIL-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Medicago truncatula	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glucuronides

Alternative Parents

Substituents

Flavonoid-7-o-glucuronide
Oligosaccharide
Flavonoid-7-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Chromone
Benzopyran
1-benzopyran
Tricarboxylic acid or derivatives
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Beta-hydroxy acid
1-hydroxy-4-unsubstituted benzenoid
Pyran
Oxane
Benzenoid
Monocyclic benzene moiety
Hydroxy acid
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Polyol
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.63	ALOGPS
logP	-2.1	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.45	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	375.65 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	169.49 m³·mol⁻¹	ChemAxon
Polarizability	73.4 Å³	ChemAxon
Number of Rings	6	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

LOTUS database [Link]

Showing NP-Card for 6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl)oxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0330641)

MOL for NP0330641 (6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl)oxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for NP0330641 (6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl)oxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for NP0330641 (6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl)oxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for NP0330641 (6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl)oxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for NP0330641 (6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl)oxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for NP0330641 (6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl)oxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for NP0330641 (6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl)oxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for NP0330641 (6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl)oxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for NP0330641 (6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl)oxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for NP0330641 (6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl)oxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)