Mrv0541 02241220292D          

 18 17  0  0  0  0            999 V2000
   -4.7485    2.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218    2.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3199    2.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    2.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924    2.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658    2.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614    2.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634    2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    2.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921    3.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175    2.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    3.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462    2.6716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409    1.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387    3.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422    1.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947    3.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  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
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026720

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCCCC(O)CCC(O)CCC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O6/c13-8-2-1-3-9(14)4-5-10(15)6-7-11(16)12(17)18/h9-10,13-15H,1-8H2,(H,17,18)

> <INCHI_KEY>
OPPXDBWFRYVXHW-UHFFFAOYSA-N

> <FORMULA>
C12H22O6

> <MOLECULAR_WEIGHT>
262.2995

> <EXACT_MASS>
262.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
28.06189870387476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,8,12-trihydroxy-2-oxododecanoic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
0.11284344966666644

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.948289568045247

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.257656653629001

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922862660209142

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
64.6923

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,8,12-trihydroxy-2-oxododecanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phaseolic acid

> <CAS>
29533-15-1

$$$$