Mrv0541 02231220252D          

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M  END
> <DATABASE_ID>
BMDB0005426

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16,19,21,24-25,27,30,32,38,41,54H,4-15,17-18,20,22-23,26,28-29,31,33-37,39-40,42-53H2,1-3H3/b19-16-,24-21-,27-25-,32-30-,41-38-/t54-/m1/s1

> <INCHI_KEY>
ITWBZDOMDJKFCH-PXZCBWGVSA-N

> <FORMULA>
C57H100O6

> <MOLECULAR_WEIGHT>
881.4003

> <EXACT_MASS>
880.751990932

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
115.29791836884402

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <ALOGPS_LOGP>
10.81

> <JCHEM_LOGP>
19.781951391

> <ALOGPS_LOGS>
-8.17

> <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>
274.47929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.98e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005426

> <GENERIC_NAME>
TG(16:1(9Z)/18:0/20:4(5Z,8Z,11Z,14Z))[iso6]

> <SYNONYMS>
1-palmitoleoyl-2-stearoyl-3-arachidonoyl-glycerol; TAG(16:1/18:0/20:4); TAG(16:1n7/18:0/20:4n6); TAG(16:1w7/18:0/20:4w6); TAG(54:5); TG(16:1/18:0/20:4); TG(16:1n7/18:0/20:4n6); TG(16:1w7/18:0/20:4w6); TG(54:5); Tracylglycerol(16:1/18:0/20:4); Tracylglycerol(16:1n7/18:0/20:4n6); Tracylglycerol(16:1w7/18:0/20:4w6); Tracylglycerol(54:5); Triacylglycerol; Triglyceride

$$$$