Mrv0541 05061304532D          

 30 30  0  0  0  0            999 V2000
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   -6.8761    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1617    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7327    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0183    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4120    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8409    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3065    7.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7190    8.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4133    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5395    8.2493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988    9.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  7  6  1  0  0  0  0
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  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM003810

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCC\C=C\CCCCCCCC(=O)OCC(O)C1OCC(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9+

> <INCHI_KEY>
NWGKJDSIEKMTRX-MDZDMXLPSA-N

> <FORMULA>
C24H44O6

> <MOLECULAR_WEIGHT>
428.6026

> <EXACT_MASS>
428.31378914

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.796119001853704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl (9E)-octadec-9-enoate

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
4.879954299333333

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.472613395945103

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.74629378056699

> <JCHEM_PKA_STRONGEST_BASIC>
-3.522596966141043

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
118.80349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sorbitan monooleate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4854

> <NAME>
Sorbitan oleate

> <CAS>
1338-43-8

> <SYNONYMS>
Arlacel; E494; NSC 406239; Sorbester P17; SORBITAN MONOOLEATE; Sorbitan monooleate; Sorbitan monooleate (NF); Sorbitan monooleate, BAN, USAN; Sorbitan oleate, INN; Sorbitan oleic acid; Sorbitan, mono-(9Z)-9-octadecenoate; Span 80

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Metabolite; Household Toxin; Synthetic Compound; Food Additive

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