1-docosanoyl-2-(15Z-tetracosenoyl)-3-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycerol TG(22:0/24:1(15Z)/22:5(4Z,7Z,10Z,13Z,16Z))
  Mrv1652304052016242D          

 78 77  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
BMDB0100835

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C71H126O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-41-44-47-50-53-56-59-62-65-71(74)77-68(66-75-69(72)63-60-57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2)67-76-70(73)64-61-58-55-52-49-46-43-40-37-33-30-27-24-21-18-15-12-9-6-3/h17,20,25-26,28-29,36,39,45,48,54,57,68H,4-16,18-19,21-24,27,30-35,37-38,40-44,46-47,49-53,55-56,58-67H2,1-3H3/b20-17-,28-25-,29-26-,39-36-,48-45-,57-54-/t68-/m1/s1

> <INCHI_KEY>
ZKQUKOHIWIWUQI-WRZFEERNSA-N

> <FORMULA>
C71H126O6

> <MOLECULAR_WEIGHT>
1075.783

> <EXACT_MASS>
1074.955441777

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
203

> <JCHEM_AVERAGE_POLARIZABILITY>
143.31116449628735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(docosanoyloxy)propan-2-yl (15Z)-tetracos-15-enoate

> <ALOGPS_LOGP>
10.90

> <JCHEM_LOGP>
25.64399104433333

> <ALOGPS_LOGS>
-8.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.56701392859847

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
340.0098999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
64

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.54e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(docosanoyloxy)propan-2-yl (15Z)-tetracos-15-enoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0100835

> <GENERIC_NAME>
TG(22:0/24:1(15Z)/22:5(4Z,7Z,10Z,13Z,16Z))

$$$$