Eriodictyol 6-C-glucoside
  Mrv2104 06072104222D          

 32 35  0  0  1  0            999 V2000
    0.0000   -0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -2.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202   -2.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627   -2.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -2.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021   -2.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877   -2.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 31 11  1  0  0  0  0
  6 31  2  0  0  0  0
  2 32  2  0  0  0  0
 32 31  1  0  0  0  0
  3  2  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000402

> <DATABASE_NAME>
phytohub

> <SMILES>
OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(CC2=O)C2=CC(O)=C(O)C=C2)C=C1O

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

> <INCHI_KEY>
FNJRUYGFVNGXTL-UHFFFAOYSA-N

> <FORMULA>
C21H22O11

> <MOLECULAR_WEIGHT>
450.396

> <EXACT_MASS>
450.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2940842665412963

> <JCHEM_AVERAGE_POLARIZABILITY>
44.11539050110881

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.22577817633333408

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.849608268145452

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.421984550478682

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791926269403

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
106.38899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$