Mrv0541 02241201012D          

 66 65  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
BMDB0010500

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C59H96O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-33-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-34-31-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-27,29-31,35,37,43,46,56H,4-6,9,12-15,18,21-24,28,32-34,36,38-42,44-45,47-55H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-25-,30-29-,31-26-,37-35-,46-43-/t56-/m1/s1

> <INCHI_KEY>
JKKJXOPBDBRBKU-DFXWKPFPSA-N

> <FORMULA>
C59H96O6

> <MOLECULAR_WEIGHT>
901.3899

> <EXACT_MASS>
900.720690804

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
113.53829246847232

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(hexadecanoyloxy)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
10.30

> <JCHEM_LOGP>
19.223402094333334

> <ALOGPS_LOGS>
-8.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5670139285984925

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
288.1477

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.06e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(hexadecanoyloxy)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010500

> <GENERIC_NAME>
TG(18:3(9Z,12Z,15Z)/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

$$$$