Mrv0541 02231220222D          

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M  END
> <DATABASE_ID>
YMDB01286

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19,21-22,24,48H,4-18,20,23,25-47H2,1-3H3/b22-19-,24-21-/t48-/m0/s1

> <INCHI_KEY>
RUOVJPPUXXFZPC-YZEIBMOJSA-N

> <FORMULA>
C51H94O6

> <MOLECULAR_WEIGHT>
803.2885

> <EXACT_MASS>
802.70504074

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
106.30931675251216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propan-2-yl (9Z)-hexadec-9-enoate

> <ALOGPS_LOGP>
10.67

> <JCHEM_LOGP>
18.200304371

> <ALOGPS_LOGS>
-8.03

> <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>
243.52350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.52e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propan-2-yl (9Z)-hexadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB01286

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

> <SYNONYMS>
1-palmitoyl-2-palmitoleoyl-3-palmitoleoyl-glycerol; TAG(16:0/16:1/16:1); TAG(16:0/16:1n7/16:1n7); TAG(16:0/16:1w7/16:1w7); TAG(48:2); TG(16:0/16:1/16:1); TG(16:0/16:1n7/16:1n7); TG(16:0/16:1w7/16:1w7); TG(48:2); Tracylglycerol(16:0/16:1/16:1); Tracylglycerol(16:0/16:1n7/16:1n7); Tracylglycerol(16:0/16:1w7/16:1w7); Tracylglycerol(48:2); Triacylglycerol; triacylglycerols; Triglycerid; Triglyceride; triglycerides; Triglyzerid

$$$$