Mrv1533007131513522D          

 40 40  0  0  1  0            999 V2000
   -2.9887   12.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031   12.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921   12.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065   12.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   11.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   12.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010   11.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866   11.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976   11.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832   11.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942   11.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1043   12.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9257    9.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8858   11.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9297   11.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1055    9.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5474   10.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874   10.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764   11.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1840   10.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2436    8.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695   10.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7980    9.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798   11.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3882   10.0112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5805    9.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4933   12.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4131   10.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4034   12.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544   12.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5730   10.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1441   11.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6181    9.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3908   10.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7266   10.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4912    9.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7950    9.5907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2499    9.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8714   10.6543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1916    9.2884    0.0000 H   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
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 19 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 11  1  0  0  0  0
 25 23  1  0  0  0  0
 26 22  1  1  0  0  0
 26 25  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 29 14  1  0  0  0  0
 30 24  2  0  0  0  0
 31 18  1  0  0  0  0
 31 20  1  0  0  0  0
 32 15  1  0  0  0  0
 32 22  1  0  0  0  0
 33 16  1  0  0  0  0
 33 23  1  0  0  0  0
 34 19  1  0  0  0  0
 34 24  1  0  0  0  0
 35 17  1  0  0  0  0
 25 35  1  6  0  0  0
 36 21  1  0  0  0  0
 36 26  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 25 39  1  1  0  0  0
 26 40  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB016183

> <DATABASE_NAME>
foodb

> <SMILES>
[H]C(COCCOC(=O)CCCCCCCCCCC)(OCCO)[C@@]1([H])OCC([H])(OCCO)[C@@]1([H])OCCO

> <INCHI_IDENTIFIER>
InChI=1S/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3/t22?,23?,25-,26-/m1/s1

> <INCHI_KEY>
HMFKFHLTUCJZJO-HHVQYONYSA-N

> <FORMULA>
C26H50O10

> <MOLECULAR_WEIGHT>
522.676

> <EXACT_MASS>
522.34039781

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
60.16072363646846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[(2R,3R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy}ethyl dodecanoate

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.3865619326666665

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.120233757797251

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.643112502888535

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7462062693263514

> <JCHEM_POLAR_SURFACE_AREA>
133.14000000000001

> <JCHEM_REFRACTIVITY>
134.25489999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[(2R,3R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy}ethyl dodecanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016183

> <GENERIC_NAME>
Polysorbate 80

$$$$