Mrv0541 05061306272D          

 30 29  0  0  0  0            999 V2000
   -0.4638    3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  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  2  0  0  0  0
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 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 21  2  1  0  0  0  0
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 22 20  1  0  0  0  0
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 30 22  1  0  0  0  0
 30 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005864

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)30-22(19-25)20-29-21(2)24(27)28/h10-11,21-22,25H,3-9,12-20H2,1-2H3,(H,27,28)/b11-10-

> <INCHI_KEY>
KOLAFJFESDNVMY-KHPPLWFESA-N

> <FORMULA>
C24H44O6

> <MOLECULAR_WEIGHT>
428.6026

> <EXACT_MASS>
428.31378914

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.80052215715358

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propoxy}propanoic acid

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
6.299129607333333

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.578923359564634

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6188640717719527

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9830064315471567

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
119.75579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propoxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
GLYCERYL LACTOOLEATE

> <CAS>
30283-16-0

$$$$