Mrv1652309272007352D          

 15 14  0  0  0  0            999 V2000
 2500.0020 2500.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7169 2500.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4318 2500.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1468 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8617 2500.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4318 2499.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2871 2500.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5722 2500.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8552 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1382 2500.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5722 2499.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0020 2499.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7169 2499.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2871 2499.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0020 2501.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB093570

> <DATABASE_NAME>
foodb

> <SMILES>
COC(=O)CC(O)(CC(=O)OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O7/c1-14-5(9)3-8(13,7(11)12)4-6(10)15-2/h13H,3-4H2,1-2H3,(H,11,12)

> <INCHI_KEY>
XLYPVOJLUJUWKA-UHFFFAOYSA-N

> <FORMULA>
C8H12O7

> <MOLECULAR_WEIGHT>
220.177

> <EXACT_MASS>
220.058302726

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.55718543871535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoic acid

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-1.03089934

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.347594523707244

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3240097428133266

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1860065322612074

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
45.1621

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB093570

> <GENERIC_NAME>
1,5-Dimethyl citrate

$$$$