Mrv0541 02231220252D          

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M  END
> <DATABASE_ID>
YMDB01306

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C55H102O6/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/h21,24-25,27,52H,4-20,22-23,26,28-51H2,1-3H3/b24-21-,27-25-/t52-/m1/s1

> <INCHI_KEY>
SZXNLYZNXCGSMY-JWVPJFKJSA-N

> <FORMULA>
C55H102O6

> <MOLECULAR_WEIGHT>
859.3948

> <EXACT_MASS>
858.767640996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
114.55934358372019

> <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)-octadec-9-enoate

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
19.978579031000002

> <ALOGPS_LOGS>
-8.05

> <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>
261.9275

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.69e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propyl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB01306

> <GENERIC_NAME>
TG(16:1(9Z)/18:0/18:1(9Z))

> <SYNONYMS>
1-palmitoleoyl-2-stearoyl-3-oleoyl-glycerol; TAG(16:1/18:0/18:1); TAG(16:1n7/18:0/18:1n9); TAG(16:1w7/18:0/18:1w9); TAG(52:2); TG(16:1/18:0/18:1); TG(16:1n7/18:0/18:1n9); TG(16:1w7/18:0/18:1w9); TG(52:2); Tracylglycerol(16:1/18:0/18:1); Tracylglycerol(16:1n7/18:0/18:1n9); Tracylglycerol(16:1w7/18:0/18:1w9); Tracylglycerol(52:2); Triacylglycerol; triacylglycerols; Triglycerid; Triglyceride; triglycerides; Triglyzerid

$$$$