Mrv0541 05061309372D          

 30 30  0  0  0  0            999 V2000
   -2.1719   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8273   10.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288   12.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0069   10.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8572   11.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4383    8.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   10.2509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8508    9.5608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6872    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451    9.8384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2988   10.1739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1629   11.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4157   12.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   11.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    9.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6713    9.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4703   10.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017   10.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314    9.0179    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
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 21 18  1  6  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 18 25  1  1  0  0  0
 26 20  2  0  0  0  0
 27 14  1  0  0  0  0
 19 27  1  1  0  0  0
 28 15  1  0  0  0  0
 22 28  1  6  0  0  0
 29 16  1  0  0  0  0
 29 20  1  0  0  0  0
 30 17  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016182

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](OCCO)[C@H]1OCCO

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O8/c1-2-3-4-5-6-7-8-9-10-11-20(26)29-16-18(25)21-22(28-15-13-24)19(17-30-21)27-14-12-23/h18-19,21-25H,2-17H2,1H3/t18-,19+,21-,22-/m1/s1

> <INCHI_KEY>
CRBBOOXGHMTWOC-NPDDRXJXSA-N

> <FORMULA>
C22H42O8

> <MOLECULAR_WEIGHT>
434.5641

> <EXACT_MASS>
434.28796832

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
50.159407072403496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R,3R,4S)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-hydroxyethyl dodecanoate

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.4805129493333324

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.829134209184161

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.298452202675463

> <JCHEM_PKA_STRONGEST_BASIC>
-2.746206270651208

> <JCHEM_POLAR_SURFACE_AREA>
114.68

> <JCHEM_REFRACTIVITY>
112.16789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R,3R,4S)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-hydroxyethyl dodecanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016182

> <GENERIC_NAME>
Polysorbate 60

$$$$