Mrv0541 02231220262D          

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M  END
> <DATABASE_ID>
BMDB0005446

> <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/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C55H96O6/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/h16-17,19-21,24-28,52H,4-15,18,22-23,29-51H2,1-3H3/b19-16-,20-17-,24-21-,27-25-,28-26-/t52-/m1/s1

> <INCHI_KEY>
CQZAAIKPSLHIBC-KDJOUNIJSA-N

> <FORMULA>
C55H96O6

> <MOLECULAR_WEIGHT>
853.3471

> <EXACT_MASS>
852.720690804

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
110.2651758932241

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.65

> <JCHEM_LOGP>
18.892814061000003

> <ALOGPS_LOGS>
-8.05

> <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>
265.2773

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.61e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005446

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

> <SYNONYMS>
1-palmitoleoyl-2-linoleoyl-3-linoleoyl-glycerol; TAG(16:1/18:2/18:2); TAG(16:1n7/18:2n6/18:2n6); TAG(16:1w7/18:2w6/18:2w6); TAG(52:5); TG(16:1/18:2/18:2); TG(16:1n7/18:2n6/18:2n6); TG(16:1w7/18:2w6/18:2w6); TG(52:5); Tracylglycerol(16:1/18:2/18:2); Tracylglycerol(16:1n7/18:2n6/18:2n6); Tracylglycerol(16:1w7/18:2w6/18:2w6); Tracylglycerol(52:5); Triacylglycerol; Triglyceride

$$$$