Mrv0541 02231221182D          

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M  END
> <DATABASE_ID>
BMDB0007353

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](CO)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C43H64O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,32,34,41,44H,3-4,9-10,15-16,20,24-25,30-31,33,35-40H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-,34-32-/t41-/m0/s1

> <INCHI_KEY>
DPABDECPOHTCEX-NMFPTBMGSA-N

> <FORMULA>
C43H64O5

> <MOLECULAR_WEIGHT>
660.9653

> <EXACT_MASS>
660.475375158

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
78.97388708779296

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
8.15

> <JCHEM_LOGP>
11.94042653533333

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.57778378693104

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477371596363

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
215.67290000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007353

> <GENERIC_NAME>
DG(18:4(6Z,9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <SYNONYMS>
1-stearidonoyl-2-docosahexaenoyl-sn-glycerol; DAG(18:4/22:6); DAG(18:4n3/22:6n3); DAG(18:4w3/22:6w3); DAG(40:10); DG(18:4/22:6); DG(18:4n3/22:6n3); DG(18:4w3/22:6w3); DG(40:10); Diacylglycerol; Diacylglycerol(18:4/22:6); Diacylglycerol(18:4n3/22:6n3); Diacylglycerol(18:4w3/22:6w3); Diacylglycerol(40:10); Diglyceride

$$$$