Mrv0541 02241218272D          

 22 24  0  0  0  0            999 V2000
    0.3280   -2.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -2.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667   -1.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    0.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010    1.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056    1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234    2.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    0.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303660

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H

> <INCHI_KEY>
SBZWTSHAFILOTE-UHFFFAOYSA-N

> <FORMULA>
C15H14O7

> <MOLECULAR_WEIGHT>
306.2675

> <EXACT_MASS>
306.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
28.84175887246468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.8761108683333332

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.54750159896668

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.950550451971058

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6966922314631683

> <JCHEM_POLAR_SURFACE_AREA>
130.61

> <JCHEM_REFRACTIVITY>
75.2072

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leucocyanidin

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0303660

> <GENERIC_NAME>
Leucocyanidin

$$$$