Mrv0541 05061310122D          

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M  END
> <DATABASE_ID>
CHEM031465

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCC(O)C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CC(O)CCCCCC)OC(=O)CCCCCCC\C=C\CC(O)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27+

> <INCHI_KEY>
ZEMPKEQAKRGZGQ-YAFIDQONSA-N

> <FORMULA>
C57H104O9

> <MOLECULAR_WEIGHT>
933.4303

> <EXACT_MASS>
932.768034926

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
121.03516418372473

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(9E)-12-hydroxyoctadec-9-enoyl]oxy}-3-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}propyl (9Z)-12-hydroxyoctadec-9-enoate

> <ALOGPS_LOGP>
9.54

> <JCHEM_LOGP>
16.345639123333335

> <ALOGPS_LOGS>
-7.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.401256348683585

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.401256348683585

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8339684132006674

> <JCHEM_POLAR_SURFACE_AREA>
139.58999999999997

> <JCHEM_REFRACTIVITY>
277.25459999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(9E)-12-hydroxyoctadec-9-enoyl]oxy}-3-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}propyl (9Z)-12-hydroxyoctadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Triricinolein

> <CAS>
2540-54-7

$$$$