Mrv0541 02241200592D          

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M  END
> <DATABASE_ID>
BMDB0010472

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C55H94O6/c1-4-7-10-13-16-19-22-24-26-27-29-31-34-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-32-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-33-30-28-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-26,28-29,31,36,39,52H,4-15,18,21-23,27,30,32-35,37-38,40-51H2,1-3H3/b19-16-,20-17-,26-24-,28-25-,31-29-,39-36-/t52-/m1/s1

> <INCHI_KEY>
HQPWVNCYCOACEY-OAXWTFOCSA-N

> <FORMULA>
C55H94O6

> <MOLECULAR_WEIGHT>
851.3313

> <EXACT_MASS>
850.70504074

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
108.43556860423305

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(tetradecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <ALOGPS_LOGP>
10.61

> <JCHEM_LOGP>
18.530892404333333

> <ALOGPS_LOGS>
-8.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565907583667803

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
266.39390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.26e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(tetradecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010472

> <GENERIC_NAME>
TG(18:2(9Z,12Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso6]

$$$$