Mrv0541 02231220232D          

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M  END
> <DATABASE_ID>
BMDB0005380

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h16,19,21,24-26,28,31,36,39,52H,4-15,17-18,20,22-23,27,29-30,32-35,37-38,40-51H2,1-3H3/b19-16-,24-21-,26-25-,31-28-,39-36-/t52-/m1/s1

> <INCHI_KEY>
BURBQZUNMNAKMA-UQVRGOOMSA-N

> <FORMULA>
C55H96O6

> <MOLECULAR_WEIGHT>
853.3471

> <EXACT_MASS>
852.720690804

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
111.10216282137344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.71

> <JCHEM_LOGP>
18.892814061000003

> <ALOGPS_LOGS>
-8.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565907583667802

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
265.27729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.47e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005380

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

> <SYNONYMS>
1-palmitoyl-2-palmitoleoyl-3-arachidonoyl-glycerol; TAG(16:0/16:1/20:4); TAG(16:0/16:1n7/20:4n6); TAG(16:0/16:1w7/20:4w6); TAG(52:5); TG(16:0/16:1/20:4); TG(16:0/16:1n7/20:4n6); TG(16:0/16:1w7/20:4w6); TG(52:5); Tracylglycerol(16:0/16:1/20:4); Tracylglycerol(16:0/16:1n7/20:4n6); Tracylglycerol(16:0/16:1w7/20:4w6); Tracylglycerol(52:5); Triacylglycerol; Triglyceride

$$$$