Mrv0541 02231220252D          

 65 64  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
BMDB0005428

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C59H110O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h21,24-25,27,56H,4-20,22-23,26,28-55H2,1-3H3/b24-21-,27-25-/t56-/m1/s1

> <INCHI_KEY>
XOCUQHRPEPNSJE-HVYAKTSASA-N

> <FORMULA>
C59H110O6

> <MOLECULAR_WEIGHT>
915.5011

> <EXACT_MASS>
914.830241252

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
123.01403261608779

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.75

> <JCHEM_LOGP>
21.756853691000003

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366684

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
280.33149999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
56

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.08e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005428

> <GENERIC_NAME>
TG(16:1(9Z)/20:0/20:1(11Z))[iso6]

> <SYNONYMS>
1-palmitoleoyl-2-arachidonyl-3-eicosenoyl-glycerol; TAG(16:1/20:0/20:1); TAG(16:1n7/20:0/20:1n9); TAG(16:1w7/20:0/20:1w9); TAG(56:2); TG(16:1/20:0/20:1); TG(16:1n7/20:0/20:1n9); TG(16:1w7/20:0/20:1w9); TG(56:2); Tracylglycerol(16:1/20:0/20:1); Tracylglycerol(16:1n7/20:0/20:1n9); Tracylglycerol(16:1w7/20:0/20:1w9); Tracylglycerol(56:2); Triacylglycerol; Triglyceride

$$$$