Mrv0541 02241220532D          

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M  END
> <DATABASE_ID>
FDB010327

> <DATABASE_NAME>
foodb

> <SMILES>
OCC(O)CO.OC(=O)CC(O)(CC(O)=O)CC(O)=O.CCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O2.C7H10O7.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-4(9)1-7(14,2-5(10)11)3-6(12)13;4-1-3(6)2-5/h2-17H2,1H3,(H,19,20);14H,1-3H2,(H,8,9)(H,10,11)(H,12,13);3-6H,1-2H2

> <INCHI_KEY>
HFJHNGKIVAKCIW-UHFFFAOYSA-N

> <FORMULA>
C28H54O12

> <MOLECULAR_WEIGHT>
582.7212

> <EXACT_MASS>
582.361527192

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.63508281542834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(carboxymethyl)-3-hydroxypentanedioic acid; octadecanoic acid; propane-1,2,3-triol

> <JCHEM_LOGP>
7.145720107666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
86.28559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(carboxymethyl)-3-hydroxypentanedioic acid; glycerol; stearic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010327

> <GENERIC_NAME>
Stearyl monoglyceridyl citrate

$$$$