Mrv0541 02231220252D          

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M  END
> <DATABASE_ID>
BMDB0005425

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16,19,21,24-25,27,52H,4-15,17-18,20,22-23,26,28-51H2,1-3H3/b19-16-,24-21-,27-25-/t52-/m1/s1

> <INCHI_KEY>
HLYOUKKBNQIMLH-CYRKDGISSA-N

> <FORMULA>
C55H100O6

> <MOLECULAR_WEIGHT>
857.3789

> <EXACT_MASS>
856.751990932

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
113.17217095893918

> <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 (9Z,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.79

> <JCHEM_LOGP>
19.616657374333336

> <ALOGPS_LOGS>
-8.11

> <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>
263.0441

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.60e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005425

> <GENERIC_NAME>
TG(16:1(9Z)/18:0/18:2(9Z,12Z))[iso6]

> <SYNONYMS>
1-palmitoleoyl-2-stearoyl-3-linoleoyl-glycerol; TAG(16:1/18:0/18:2); TAG(16:1n7/18:0/18:2n6); TAG(16:1w7/18:0/18:2w6); TAG(52:3); TG(16:1/18:0/18:2); TG(16:1n7/18:0/18:2n6); TG(16:1w7/18:0/18:2w6); TG(52:3); Tracylglycerol(16:1/18:0/18:2); Tracylglycerol(16:1n7/18:0/18:2n6); Tracylglycerol(16:1w7/18:0/18:2w6); Tracylglycerol(52:3); Triacylglycerol; Triglyceride

$$$$