Mrv0541 02241200552D          

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M  END
> <DATABASE_ID>
BMDB0010425

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](COC(=O)CCCCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h19,21-22,24,52H,4-18,20,23,25-51H2,1-3H3/b22-19-,24-21-/t52-/m1/s1

> <INCHI_KEY>
QOKAQJJBGBHKQF-BHSMRSOWSA-N

> <FORMULA>
C55H102O6

> <MOLECULAR_WEIGHT>
859.3948

> <EXACT_MASS>
858.767640996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
115.17997422505223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propyl (11Z)-octadec-11-enoate

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
19.978579031000002

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366684

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
261.9275

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.70e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propyl (11Z)-octadec-11-enoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010425

> <GENERIC_NAME>
TG(16:1(9Z)/18:0/18:1(11Z))[iso6]

$$$$