Mrv0541 02241201032D          

 66 65  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
BMDB0010523

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C59H98O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-28,30-32,34,40,43,56H,4-7,9-10,12-15,18,21-24,29,33,35-39,41-42,44-55H2,1-3H3/b11-8-,19-16-,20-17-,28-25-,30-26-,31-27-,34-32-,43-40-/t56-/m0/s1

> <INCHI_KEY>
XNGDOXDLMRJKAE-MZTMMRPESA-N

> <FORMULA>
C59H98O6

> <MOLECULAR_WEIGHT>
903.4058

> <EXACT_MASS>
902.736340868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
115.21133768619757

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <ALOGPS_LOGP>
10.49

> <JCHEM_LOGP>
19.585323751

> <ALOGPS_LOGS>
-8.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565907583667825

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
287.03110000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010523

> <GENERIC_NAME>
TG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6]

$$$$