Mrv0541 02231220262D          

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M  END
> <DATABASE_ID>
BMDB0005435

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C53H94O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19-21,23-26,50H,4-15,17-18,22,27-49H2,1-3H3/b19-16-,23-20-,24-21-,26-25-/t50-/m1/s1

> <INCHI_KEY>
PVMBAGXWHHZKFP-JMPJWMFJSA-N

> <FORMULA>
C53H94O6

> <MOLECULAR_WEIGHT>
827.3099

> <EXACT_MASS>
826.70504074

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
107.22190274259458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.67

> <JCHEM_LOGP>
18.365598387666672

> <ALOGPS_LOGS>
-8.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658679853667286

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
254.95870000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.76e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005435

> <GENERIC_NAME>
TG(16:1(9Z)/16:1(9Z)/18:2(9Z,12Z))[iso3]

> <SYNONYMS>
1-palmitoleoyl-2-palmitoleoyl-3-linoleoyl-glycerol; TAG(16:1/16:1/18:2); TAG(16:1n7/16:1n7/18:2n6); TAG(16:1w7/16:1w7/18:2w6); TAG(50:4); TG(16:1/16:1/18:2); TG(16:1n7/16:1n7/18:2n6); TG(16:1w7/16:1w7/18:2w6); TG(50:4); Tracylglycerol(16:1/16:1/18:2); Tracylglycerol(16:1n7/16:1n7/18:2n6); Tracylglycerol(16:1w7/16:1w7/18:2w6); Tracylglycerol(50:4); Triacylglycerol; Triglyceride

$$$$