NP-MRD: Showing NP-Card for Quercetin 3,3'-di-O-sulfate (NP0053199)

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Record Information

Version

2.0

Created at

2022-04-27 23:57:01 UTC

Updated at

2022-04-27 23:57:01 UTC

NP-MRD ID

NP0053199

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quercetin 3,3'-di-O-sulfate

Description

Quercetin 3,3'-di-O-sulfate is found in Centaurea bracteata and Flaveria chloraefolia.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304202017562D          

 30 32  0  0  0  0            999 V2000
10001.0516 9997.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7659 9998.3974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10002.1777 9999.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.3542 9999.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4782 9997.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6277 9997.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2056 9997.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.768010001.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7794 9999.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.053710002.1084    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10003.190510000.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.641910002.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.465410002.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.337310001.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2057 9999.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4911 9999.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4911 9998.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2056 9997.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.480410000.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.766010000.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.051410000.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0514 9999.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7659 9999.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4804 9999.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6290 9999.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9145 9999.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9145 9998.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6290 9997.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3435 9998.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3435 9999.2248    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  2  0  0  0  0
  2  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  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  2  0  0  0  0
 24 19  1  0  0  0  0
 20  8  1  0  0  0  0
 19 11  1  0  0  0  0
 18  7  1  0  0  0  0
 16  9  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
  1 29  1  0  0  0  0
 30 22  1  0  0  0  0
 28  6  2  0  0  0  0
 26 15  2  0  0  0  0
 18 27  2  0  0  0  0
M  END

     RDKit          3D

 40 42  0  0  0  0  0  0  0  0999 V2000
    3.4290    2.0657    0.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    1.1506    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    1.4034    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    2.6273    0.9597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888    3.9490   -0.0414 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.7201    4.6752    0.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547    4.8687   -0.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631    3.3007   -1.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796    0.4094    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384    0.5086    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692    1.4881    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9466    1.5371    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    0.5698    1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0989    0.5934    1.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -0.4308    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -1.3917   -0.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676   -2.8459    0.5113 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.9451   -3.1638    0.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627   -3.9752   -0.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205   -2.6306    2.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109   -0.4662   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860   -0.7601   -0.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324   -0.9898   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -2.2414   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   -2.5214   -1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853   -3.7527   -1.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6849   -1.5800   -1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662   -0.3132   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3567    0.5885   -0.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521   -0.0489   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    2.5443   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986    2.2562    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3325    2.3221    2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5494    1.2995    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558   -2.6239    2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556   -1.2110   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -3.0187   -1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022   -3.9112   -2.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099   -1.7761   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4628    1.4952   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  8  1  0
  5  6  2  0
  5  7  2  0
  3  9  2  0
  9 22  1  0
 22 23  1  0
 23 24  2  0
  9 10  1  0
 10 21  2  0
 21 15  1  0
 15 16  1  0
 16 17  1  0
 17 20  1  0
 17 18  2  0
 17 19  2  0
 15 13  2  0
 13 14  1  0
 13 12  1  0
 12 11  2  0
 24 25  1  0
 11 10  1  0
 23 30  1  0
 26 38  1  0
 27 39  1  0
 29 40  1  0
  8 31  1  0
 24 37  1  0
 21 36  1  0
 20 35  1  0
 14 34  1  0
 12 33  1  0
 11 32  1  0
M  END


  Mrv1652304202017562D          

 30 32  0  0  0  0            999 V2000
10001.0516 9997.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7659 9998.3974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10002.1777 9999.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.3542 9999.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4782 9997.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6277 9997.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2056 9997.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.768010001.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7794 9999.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.053710002.1084    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10003.190510000.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.641910002.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.465410002.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.337310001.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2057 9999.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4911 9999.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4911 9998.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2056 9997.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.480410000.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.766010000.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.051410000.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0514 9999.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7659 9999.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4804 9999.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6290 9999.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9145 9999.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9145 9998.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6290 9997.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3435 9998.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3435 9999.2248    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  2  0  0  0  0
  2  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  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  2  0  0  0  0
 24 19  1  0  0  0  0
 20  8  1  0  0  0  0
 19 11  1  0  0  0  0
 18  7  1  0  0  0  0
 16  9  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
  1 29  1  0  0  0  0
 30 22  1  0  0  0  0
 28  6  2  0  0  0  0
 26 15  2  0  0  0  0
 18 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0053199

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(O)=C2C(=O)C(OS(O)(=O)=O)=C(OC2=C1)C1=CC(OS(O)(=O)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-8(17)10(3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)

> <INCHI_KEY>
CVENNDDRCHLONB-UHFFFAOYSA-N

> <FORMULA>
C15H10O13S2

> <MOLECULAR_WEIGHT>
462.35

> <EXACT_MASS>
461.95628273

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
38.66150834577261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
1.8556727713333334

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.341732560013596

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.0325948559740423

> <JCHEM_PKA_STRONGEST_BASIC>
-4.865071948565263

> <JCHEM_POLAR_SURFACE_AREA>
214.18999999999997

> <JCHEM_REFRACTIVITY>
96.84579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quercetin 3,3'-bissulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  O   UNK     0    8668.6308662.905   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0    8669.9638663.675   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0    8670.7328665.006   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8669.1958665.006   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8671.2938662.905   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8665.9728661.364   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8663.3178661.364   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8669.9678669.834   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8660.6558665.990   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0    8668.6348670.602   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0    8672.6228668.297   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8667.8658671.932   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8669.4028671.932   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8667.2968669.830   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    8663.3178665.989   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8661.9838665.219   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8661.9838663.679   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8663.3178662.909   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8671.2978667.530   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8669.9638668.300   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8668.6298667.529   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8668.6298665.990   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8669.9638665.220   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8671.2978665.990   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0    8665.9748665.990   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0    8664.6408665.220   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8664.6408663.679   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8665.9748662.910   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8667.3088663.679   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8667.3088665.220   0.000  0.00  0.00           C+0
CONECT    1    2   29                                                       
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6   28                                                            
CONECT    7   18                                                            
CONECT    8   10   20                                                       
CONECT    9   16                                                            
CONECT   10    8   12   13   14                                             
CONECT   11   19                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14   10                                                            
CONECT   15   16   26                                                       
CONECT   16   15   17    9                                                  
CONECT   17   16   18                                                       
CONECT   18   17    7   27                                                  
CONECT   19   20   24   11                                                  
CONECT   20   19   21    8                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   26   30                                                       
CONECT   26   27   25   15                                                  
CONECT   27   26   28   18                                                  
CONECT   28   27   29    6                                                  
CONECT   29   28   30    1                                                  
CONECT   30   29   25   22                                                  
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Value	Source
Quercetin 3,3'-bis(hydrogen sulfate)	ChEBI
Quercetin 3,3'-bis(hydrogen sulfuric acid)	Generator
Quercetin 3,3'-bis(hydrogen sulphate)	Generator
Quercetin 3,3'-bis(hydrogen sulphuric acid)	Generator
Quercetin 3,3'-bissulfuric acid	Generator
Quercetin 3,3'-bissulphate	Generator
Quercetin 3,3'-bissulphuric acid	Generator
Quercetin 3,3'-di-O-sulfuric acid	Generator
Quercetin 3,3'-di-O-sulphate	Generator
Quercetin 3,3'-di-O-sulphuric acid	Generator

Chemical Formula

C₁₅H₁₀O₁₃S₂

Average Mass

462.3500 Da

Monoisotopic Mass

461.95628 Da

IUPAC Name

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

Traditional Name

quercetin 3,3'-bissulfate

CAS Registry Number

Not Available

SMILES

OC1=CC(O)=C2C(=O)C(OS(O)(=O)=O)=C(OC2=C1)C1=CC(OS(O)(=O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-8(17)10(3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)

InChI Key

CVENNDDRCHLONB-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
Centaurea bracteata	LOTUS Database	35616633
Flaveria chloraefolia	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-sulfated flavonoids. These are flavonoids that are sulfated at the 3-ring position of the flavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Sulfated flavonoids

Direct Parent

3-sulfated flavonoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

quercetin bissulfate (CHEBI:17875 )
trihydroxyflavone (CHEBI:17875 )
flavonols (C01155 )
Flavones and Flavonols (C01155 )
Flavones and Flavonols (LMPK12112308 )

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	-0.43	ALOGPS
logP	1.86	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-3	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	214.19 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	96.85 m³·mol⁻¹	ChemAxon
Polarizability	38.66 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00004960

Chemspider ID

Not Available

KEGG Compound ID

C01155

BioCyc ID

QUERCETIN-33-BISSULFATE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

17875

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Quercetin 3,3'-di-O-sulfate (NP0053199)

MOL for NP0053199 (Quercetin 3,3'-di-O-sulfate)

3D MOL for NP0053199 (Quercetin 3,3'-di-O-sulfate)

3D SDF for NP0053199 (Quercetin 3,3'-di-O-sulfate)

3D-SDF for NP0053199 (Quercetin 3,3'-di-O-sulfate)

PDB for NP0053199 (Quercetin 3,3'-di-O-sulfate)

3D PDB for NP0053199 (Quercetin 3,3'-di-O-sulfate)

SMILES for NP0053199 (Quercetin 3,3'-di-O-sulfate)

INCHI for NP0053199 (Quercetin 3,3'-di-O-sulfate)

Structure for NP0053199 (Quercetin 3,3'-di-O-sulfate)

3D Structure for NP0053199 (Quercetin 3,3'-di-O-sulfate)