Mrv1652310081917272D          

 17 17  0  0  1  0            999 V2000
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
  8 12  1  6  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
  8 17  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB093637

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@](O)(CCC(O)=O)CC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O5/c12-8(1-2-11(15)16)3-7-4-9(13)6-10(14)5-7/h4-6,8,12-14H,1-3H2,(H,15,16)/t8-/m0/s1

> <INCHI_KEY>
QKRQBODPNMXFLS-QMMMGPOBSA-N

> <FORMULA>
C11H14O5

> <MOLECULAR_WEIGHT>
226.228

> <EXACT_MASS>
226.084123551

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.742795766711538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-5-(3,5-dihydroxyphenyl)-4-hydroxypentanoic acid

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.9508509299999999

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.30535151681497

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.969356111357695

> <JCHEM_PKA_STRONGEST_BASIC>
-2.755130814767302

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
56.79990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-5-(3,5-dihydroxyphenyl)-4-hydroxypentanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB093637

> <GENERIC_NAME>
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid

$$$$