Mrv0541 05061306322D          

 31 30  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8874    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    7.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    7.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 21  2  0  0  0  0
 26 21  1  0  0  0  0
 27 22  2  0  0  0  0
 28 23  2  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 18  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007573

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-22(27)20-24(30,23(28)29)19-21(25)26/h30H,2-20H2,1H3,(H,25,26)(H,28,29)

> <INCHI_KEY>
REVZBRXEBPWDRA-UHFFFAOYSA-N

> <FORMULA>
C24H44O7

> <MOLECULAR_WEIGHT>
444.602

> <EXACT_MASS>
444.308703762

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
53.413704333539954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2-[2-(octadecyloxy)-2-oxoethyl]butanedioic acid

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
6.371066928666667

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.211148864743463

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4105084702686934

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185856760331263

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
118.68059999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-2-[2-(octadecyloxy)-2-oxoethyl]butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
STEARYL CITRATE

> <CAS>
1337-33-3

$$$$