Mrv0541 05061306312D          

 18 17  0  0  0  0            999 V2000
    5.5243    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18  4  1  0  0  0  0
 18  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006826

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O9/c10-3-5(11)4-18-7(14)2-9(17,8(15)16)1-6(12)13/h5,10-11,17H,1-4H2,(H,12,13)(H,15,16)

> <INCHI_KEY>
VQENOYXMFIFHCY-UHFFFAOYSA-N

> <FORMULA>
C9H14O9

> <MOLECULAR_WEIGHT>
266.2021

> <EXACT_MASS>
266.063782046

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
23.09944915292893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid

> <ALOGPS_LOGP>
-1.97

> <JCHEM_LOGP>
-2.49723035

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.0491118426875605

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.225824578971017

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9686843448228606

> <JCHEM_POLAR_SURFACE_AREA>
161.58999999999997

> <JCHEM_REFRACTIVITY>
52.6478

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
MONOGLYCERIDE CITRATE

> <CAS>
36291-32-4

$$$$