Eriodictyol 7-O-glucoside
  Mrv2104 06072104222D          

 32 35  0  0  1  0            999 V2000
   -2.1434   -3.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.9852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.7477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.3352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.7477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -0.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.5727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -1.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000379

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@H](OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14?,16-,18-,19+,20-,21+/m1/s1

> <INCHI_KEY>
RAFHNDRXYHOLSH-MMQMLBMASA-N

> <FORMULA>
C21H22O11

> <MOLECULAR_WEIGHT>
450.396

> <EXACT_MASS>
450.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03439104870014808

> <JCHEM_AVERAGE_POLARIZABILITY>
43.72565127085762

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
0.2634746353333332

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.314679762936745

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.536153776183703

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437586574

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
105.41510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$