1-(13Z-docosenoyl)-2-(13Z,16Z-docosadienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol TG(22:1(13Z)/22:2(13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))
  Mrv1652304062002422D          

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M  END
> <DATABASE_ID>
BMDB0105553

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C69H118O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25-30,34,37,43,46,66H,4-6,8-9,11-15,17,20,22-24,31-33,35-36,38-42,44-45,47-65H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,29-26-,30-27-,37-34-,46-43-/t66-/m1/s1

> <INCHI_KEY>
XUHWPRAFNNDCAY-NAERCIRHSA-N

> <FORMULA>
C69H118O6

> <MOLECULAR_WEIGHT>
1043.697

> <EXACT_MASS>
1042.89284152

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
193

> <JCHEM_AVERAGE_POLARIZABILITY>
136.69870635359746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-[(13Z)-docos-13-enoyloxy]-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
10.86

> <JCHEM_LOGP>
24.031010401000003

> <ALOGPS_LOGS>
-8.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867990076221

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
333.04109999999974

> <JCHEM_ROTATABLE_BOND_COUNT>
60

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.91e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[(13Z)-docos-13-enoyloxy]-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0105553

> <GENERIC_NAME>
TG(22:1(13Z)/22:2(13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))

$$$$