Mrv0541 02241201512D          

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M  END
> <DATABASE_ID>
BMDB0011708

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h16,19,25-28,51H,4-15,17-18,20-24,29-50H2,1-3H3/b19-16-,27-25-,28-26-/t51-/m1/s1

> <INCHI_KEY>
AFUGNQFGFOCTMS-GBFVOJRPSA-N

> <FORMULA>
C54H98O6

> <MOLECULAR_WEIGHT>
843.3523

> <EXACT_MASS>
842.736340868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
109.92259420492431

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.76

> <JCHEM_LOGP>
19.17208870933333

> <ALOGPS_LOGS>
-8.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
258.4431000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.44e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011708

> <GENERIC_NAME>
TG(15:0/18:1(9Z)/18:2(9Z,12Z))[iso6]

$$$$