Mrv0541 02231220262D          

 63 62  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
BMDB0005439

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h21,24-27,29,54H,4-20,22-23,28,30-53H2,1-3H3/b24-21-,27-25-,29-26-/t54-/m1/s1

> <INCHI_KEY>
OVEMPQUFJMCLKI-KEKYZYDQSA-N

> <FORMULA>
C57H104O6

> <MOLECULAR_WEIGHT>
885.4321

> <EXACT_MASS>
884.78329106

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
117.43306545000382

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl (11Z)-icos-11-enoate

> <ALOGPS_LOGP>
10.82

> <JCHEM_LOGP>
20.505794704333333

> <ALOGPS_LOGS>
-8.13

> <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>
272.2461

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.51e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl (11Z)-icos-11-enoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005439

> <GENERIC_NAME>
TG(16:1(9Z)/18:1(9Z)/20:1(11Z))[iso6]

> <SYNONYMS>
1-palmitoleoyl-2-oleoyl-3-eicosenoyl-glycerol; TAG(16:1/18:1/20:1); TAG(16:1n7/18:1n9/20:1n9); TAG(16:1w7/18:1w9/20:1w9); TAG(54:3); TG(16:1/18:1/20:1); TG(16:1n7/18:1n9/20:1n9); TG(16:1w7/18:1w9/20:1w9); TG(54:3); Tracylglycerol(16:1/18:1/20:1); Tracylglycerol(16:1n7/18:1n9/20:1n9); Tracylglycerol(16:1w7/18:1w9/20:1w9); Tracylglycerol(54:3); Triacylglycerol; Triglyceride

$$$$