Mrv0541 02231221422D          

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M  END
> <DATABASE_ID>
BMDB0007770

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H68O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,25,27,31,33,41,44H,3-4,6,8-10,15-16,20,24,26,28-30,32,34-40H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,33-31-/t41-/m0/s1

> <INCHI_KEY>
DRFDMHPDWWUHIS-QMPRAYRDSA-N

> <FORMULA>
C43H68O5

> <MOLECULAR_WEIGHT>
664.997

> <EXACT_MASS>
664.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
80.70784016015956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
8.66

> <JCHEM_LOGP>
12.664269848666665

> <ALOGPS_LOGS>
-7.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.5777840089503

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772744851383

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
213.43970000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007770

> <GENERIC_NAME>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/0:0)

> <SYNONYMS>
1-docosahexaenoyl-2-linoleoyl-sn-glycerol; DAG(22:6/18:2); DAG(22:6n3/18:2n6); DAG(22:6w3/18:2w6); DAG(40:8); DG(22:6/18:2); DG(22:6n3/18:2n6); DG(22:6w3/18:2w6); DG(40:8); Diacylglycerol; Diacylglycerol(22:6/18:2); Diacylglycerol(22:6n3/18:2n6); Diacylglycerol(22:6w3/18:2w6); Diacylglycerol(40:8); Diglyceride

$$$$