Mrv0541 02231220232D          

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M  END
> <DATABASE_ID>
BMDB0005377

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C53H98O6/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/h21,24-26,50H,4-20,22-23,27-49H2,1-3H3/b24-21-,26-25-/t50-/m1/s1

> <INCHI_KEY>
TWJCMQZMAPGUSG-JMFJKIOKSA-N

> <FORMULA>
C53H98O6

> <MOLECULAR_WEIGHT>
831.3416

> <EXACT_MASS>
830.736340868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
110.40526898452572

> <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 (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
10.72

> <JCHEM_LOGP>
19.089441701000002

> <ALOGPS_LOGS>
-8.06

> <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>
252.72550000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.27e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005377

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

> <SYNONYMS>
1-palmitoyl-2-palmitoleoyl-3-oleoyl-glycerol; TAG(16:0/16:1/18:1); TAG(16:0/16:1n7/18:1n9); TAG(16:0/16:1w7/18:1w9); TAG(50:2); TG(16:0/16:1/18:1); TG(16:0/16:1n7/18:1n9); TG(16:0/16:1w7/18:1w9); TG(50:2); Tracylglycerol(16:0/16:1/18:1); Tracylglycerol(16:0/16:1n7/18:1n9); Tracylglycerol(16:0/16:1w7/18:1w9); Tracylglycerol(50:2); Triacylglycerol; Triglyceride

$$$$