Mrv2104 03162315172D          

 17 17  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4288    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  6  0  0  0
  6 12  1  0  0  0  0
 10 16  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  3  15  16  17
M  SBL   1  1  13
M  SMT   1 CO2H
M  SAP   1  1  16  10  1
M  END
> <DATABASE_ID>
PHUB002781

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/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-/m1/s1

> <INCHI_KEY>
CFMJXTBZNIHBSJ-SECBINFHSA-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>
24.823898426034106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$