NP-MRD: Showing NP-Card for Quercetin 3-acetate 7,3',4'-tri-O-sulfate (NP0053203)

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Record Information

Version

2.0

Created at

2022-04-27 23:57:08 UTC

Updated at

2022-04-27 23:57:08 UTC

NP-MRD ID

NP0053203

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quercetin 3-acetate 7,3',4'-tri-O-sulfate

Description

Quercetin 3-acetate 7,3',4'-tri-o-sulfate belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). Quercetin 3-acetate 7,3',4'-tri-O-sulfate is found in Flaveria bidentis . Quercetin 3-acetate 7,3',4'-tri-o-sulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241514392D          

 37 39  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   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
    0.7145   -2.8875    0.0000 O   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 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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.1270    0.0000 O   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 C   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
    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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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 C   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    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.1105    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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 31 37  2  0  0  0  0
 22 37  1  0  0  0  0
M  END

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
   -0.8512   -4.9043   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -3.7307   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233   -3.6998   -1.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -2.6064    0.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -1.5276    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -0.3694   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667   -0.1157   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314    1.0739   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401    1.4480   -1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783    0.6356   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0711    1.0716   -1.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9102    2.0818   -0.0680 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.8867    1.3432    0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6918    3.1392   -0.8343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404    2.8961    0.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -0.5368   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442   -1.3916    0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9673   -1.1926    1.8089 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.4443   -1.4554    1.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2614   -2.2587    2.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406    0.2731    2.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051   -0.8796   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    0.5793   -0.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257    0.4503   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    1.4850   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450    1.3692   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976    2.4068   -1.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0372    3.5450   -0.0411 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.5470    3.6565    0.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4960    3.1309    1.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591    5.0735   -0.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3361    0.2084   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.8286   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0558   -2.0211    0.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -0.6984   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -1.7225    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435   -2.8112    0.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   -4.7912    1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264   -5.1009   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768   -5.8059   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153    1.7173   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709    2.3834   -1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4233    3.6365    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2625    0.6493    3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932   -1.7941    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606    2.4255   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1812    5.5404    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4112    0.1302   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593   -2.1077    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 31  1  0
 28 29  2  0
 28 30  2  0
 26 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 15  1  0
 12 13  2  0
 12 14  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 21  1  0
 18 19  2  0
 18 20  2  0
 16 22  2  0
 36  5  1  0
 22  7  1  0
 35 24  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 25 46  1  0
 31 47  1  0
 32 48  1  0
 34 49  1  0
  8 41  1  0
  9 42  1  0
 15 43  1  0
 21 44  1  0
 22 45  1  0
M  END


  Mrv1533004241514392D          

 37 39  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   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
    0.7145   -2.8875    0.0000 O   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 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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.1270    0.0000 O   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 C   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
    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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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 C   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
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   -3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.1105    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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 31 37  2  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0053203

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=C(OC2=CC(OS(O)(=O)=O)=CC(O)=C2C1=O)C1=CC=C(OS(O)(=O)=O)C(OS(O)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H12O17S3/c1-7(18)30-17-15(20)14-10(19)5-9(32-35(21,22)23)6-13(14)31-16(17)8-2-3-11(33-36(24,25)26)12(4-8)34-37(27,28)29/h2-6,19H,1H3,(H,21,22,23)(H,24,25,26)(H,27,28,29)

> <INCHI_KEY>
LCINYMHJQYBADK-UHFFFAOYSA-N

> <FORMULA>
C17H12O17S3

> <MOLECULAR_WEIGHT>
584.45

> <EXACT_MASS>
583.923662448

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
48.68939660948545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(acetyloxy)-2-[3,4-bis(sulfooxy)phenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
0.641185721

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-2.7366155315650262

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.253954519495333

> <JCHEM_PKA_STRONGEST_BASIC>
-5.45548527898516

> <JCHEM_POLAR_SURFACE_AREA>
263.62999999999994

> <JCHEM_REFRACTIVITY>
115.98909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(acetyloxy)-2-[3,4-bis(sulfooxy)phenyl]-5-hydroxy-4-oxochromen-7-yl]oxidanesulfonic 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  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       9.336  -0.770   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      10.106   0.564   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.566  -2.104   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   27  S   UNK     0      -5.335   1.540   0.000  0.00  0.00           S+0
HETATM   28  O   UNK     0      -6.668   0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.105   2.874   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.565   0.206   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   33  S   UNK     0      -0.000   4.620   0.000  0.00  0.00           S+0
HETATM   34  O   UNK     0       0.770   3.286   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.770   5.954   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16   10   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    8   20                                                  
CONECT   20   19    5   21                                                  
CONECT   21   20                                                            
CONECT   22    6   23   37                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   25   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   31   22                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

View in JSmol

Synonyms

Value	Source
Quercetin 3-acetate 7,3',4'-tri-O-sulphate	Generator
Quercetin 3-acetic acid 7,3',4'-tri-O-sulfuric acid	Generator
Quercetin 3-acetic acid 7,3',4'-tri-O-sulphuric acid	Generator

Chemical Formula

C₁₇H₁₂O₁₇S₃

Average Mass

584.4500 Da

Monoisotopic Mass

583.92366 Da

IUPAC Name

[3-(acetyloxy)-2-[3,4-bis(sulfooxy)phenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid

Traditional Name

[3-(acetyloxy)-2-[3,4-bis(sulfooxy)phenyl]-5-hydroxy-4-oxochromen-7-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=C(OC2=CC(OS(O)(=O)=O)=CC(O)=C2C1=O)C1=CC=C(OS(O)(=O)=O)C(OS(O)(=O)=O)=C1

InChI Identifier

InChI=1S/C17H12O17S3/c1-7(18)30-17-15(20)14-10(19)5-9(32-35(21,22)23)6-13(14)31-16(17)8-2-3-11(33-36(24,25)26)12(4-8)34-37(27,28)29/h2-6,19H,1H3,(H,21,22,23)(H,24,25,26)(H,27,28,29)

InChI Key

LCINYMHJQYBADK-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, 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
Flaveria bidentis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavones

Alternative Parents

Substituents

5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Phenylsulfate
Benzopyran
Arylsulfate
1-benzopyran
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Pyran
Sulfuric acid monoester
Sulfate-ester
Benzenoid
Sulfuric acid ester
Organic sulfuric acid or derivatives
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12112312 )

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	-1	ALOGPS
logP	0.64	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-3.3	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	263.63 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	115.99 m³·mol⁻¹	ChemAxon
Polarizability	48.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Quercetin 3-acetate 7,3',4'-tri-O-sulfate (NP0053203)

MOL for NP0053203 (Quercetin 3-acetate 7,3',4'-tri-O-sulfate)

3D MOL for NP0053203 (Quercetin 3-acetate 7,3',4'-tri-O-sulfate)

3D SDF for NP0053203 (Quercetin 3-acetate 7,3',4'-tri-O-sulfate)

3D-SDF for NP0053203 (Quercetin 3-acetate 7,3',4'-tri-O-sulfate)

PDB for NP0053203 (Quercetin 3-acetate 7,3',4'-tri-O-sulfate)

3D PDB for NP0053203 (Quercetin 3-acetate 7,3',4'-tri-O-sulfate)

SMILES for NP0053203 (Quercetin 3-acetate 7,3',4'-tri-O-sulfate)

INCHI for NP0053203 (Quercetin 3-acetate 7,3',4'-tri-O-sulfate)

Structure for NP0053203 (Quercetin 3-acetate 7,3',4'-tri-O-sulfate)

3D Structure for NP0053203 (Quercetin 3-acetate 7,3',4'-tri-O-sulfate)