Mrv0541 02241221172D          

 36 36  0  0  0  0            999 V2000
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    5.3963   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819   -1.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2529   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -1.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950   -1.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4421   -0.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    1.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1328    1.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5177   -1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8253   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1121   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2555   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
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 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016180

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCC(=O)OCCOCC(OCCO)C1OCC(OCCO)C1OCCO

> <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

> <INCHI_KEY>
HMFKFHLTUCJZJO-UHFFFAOYSA-N

> <FORMULA>
C26H50O10

> <MOLECULAR_WEIGHT>
522.6692

> <EXACT_MASS>
522.34039782

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
60.33383710205124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[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>
134.25490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
peg-80 sorbitan laurate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016180

> <GENERIC_NAME>
Polysorbate 20

$$$$