Mrv2104 06072104292D          

 34 37  0  0  1  0            999 V2000
    6.0602   -0.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747    0.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2037   -1.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747   -2.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2037   -0.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457   -2.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312   -1.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    0.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747    2.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312   -0.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   -1.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598   -1.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898    0.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4892   -1.5402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7747   -1.9527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4892   -0.7151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0602   -1.5401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7747   -0.3026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3457   -1.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    0.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    0.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    2.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167   -0.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -0.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023   -0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502   -0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502    0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18  2  1  1  0  0  0
  2 20  1  0  0  0  0
 14  3  1  1  0  0  0
 15  4  1  6  0  0  0
 16  5  1  6  0  0  0
  6 19  1  0  0  0  0
  7 19  2  0  0  0  0
  8 24  1  0  0  0  0
  8 29  1  0  0  0  0
  9 22  1  0  0  0  0
 10 27  1  0  0  0  0
 11 30  2  0  0  0  0
 12 31  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  2  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001141

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=CC(=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-8(23)10(3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)/t14-,16-,17+,19-,21+/m0/s1

> <INCHI_KEY>
LBJLXDMWOKJIPQ-JENRNSKYSA-N

> <FORMULA>
C21H18O13

> <MOLECULAR_WEIGHT>
478.362

> <EXACT_MASS>
478.07474064

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.934640399979624

> <JCHEM_AVERAGE_POLARIZABILITY>
43.98939576121393

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.20850590866666624

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.381265427455614

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9417101101561176

> <JCHEM_PKA_STRONGEST_BASIC>
-3.731998669970974

> <JCHEM_POLAR_SURFACE_AREA>
223.67

> <JCHEM_REFRACTIVITY>
108.874

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quercetin-3'-glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$