Mrv0541 02241221192D          

 19 19  0  0  1  0            999 V2000
   -0.7145   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1270   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  6  0  0  0
 11 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
M  END
> <DATABASE_ID>
CHEM023223

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O8/c12-6-2-1-5(3-7(6)13)4-11(19,10(17)18)8(14)9(15)16/h1-3,8,12-14,19H,4H2,(H,15,16)(H,17,18)/t8-,11-/m1/s1

> <INCHI_KEY>
PHFSBARLASYIFM-LDYMZIIASA-N

> <FORMULA>
C11H12O8

> <MOLECULAR_WEIGHT>
272.2082

> <EXACT_MASS>
272.05321736

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
23.853115389459724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioic acid

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
-0.34683827833333347

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.478309639175053

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.993995451018399

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3986610823586405

> <JCHEM_POLAR_SURFACE_AREA>
155.52

> <JCHEM_REFRACTIVITY>
59.50750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fukiic acid

> <CAS>
35388-56-8

$$$$