Mrv2104 03162315412D          

 17 17  0  0  0  0            999 V2000
    2.8556    0.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310    0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -0.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -1.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455   -0.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -1.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -0.7406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4266   -1.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412   -0.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558   -1.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701   -0.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557   -1.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599   -1.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    1.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -1.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  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
  1 16  1  0  0  0  0
  6 15  1  0  0  0  0
  9 17  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB002783

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(C[C@@H](O)CCC(O)=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1/C12H16O5/c1-17-11-4-2-8(7-10(11)14)6-9(13)3-5-12(15)16/h2,4,7,9,13-14H,3,5-6H2,1H3,(H,15,16)/t9-/s2

> <INCHI_KEY>
CFMJXTBZNIHBSJ-IMWMWJONNA-N

> <FORMULA>
C12H16O5

> <MOLECULAR_WEIGHT>
240.255

> <EXACT_MASS>
240.099773615

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0002185275861033

> <JCHEM_AVERAGE_POLARIZABILITY>
24.855841773277064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-hydroxy-5-(3-hydroxy-4-methoxyphenyl)pentanoic acid

> <JCHEM_LOGP>
1.096744986

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.996230194268934

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.897519503871608

> <JCHEM_PKA_STRONGEST_BASIC>
-2.739466444365412

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
61.2822

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-hydroxy-5-(3-hydroxy-4-methoxyphenyl)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$