Mrv0541 02231221292D          

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M  END
> <DATABASE_ID>
BMDB0007536

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,22-23,39,42H,3-4,6,8-10,12,15,18,20-21,24-38H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,23-22-/t39-/m0/s1

> <INCHI_KEY>
UOOVTLWGFPLTTE-CNEYRVONSA-N

> <FORMULA>
C41H70O5

> <MOLECULAR_WEIGHT>
642.9915

> <EXACT_MASS>
642.52232535

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
80.8931187683084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

> <ALOGPS_LOGP>
9.77

> <JCHEM_LOGP>
12.860897488666666

> <ALOGPS_LOGS>
-7.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
200.88790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007536

> <GENERIC_NAME>
DG(20:4(8Z,11Z,14Z,17Z)/18:1(11Z)/0:0)

> <SYNONYMS>
1-eicsoate; 1-eicsoatetraenoyl-2-vaccenoyl-sn-glycerol; 1-eicsoic acid; DAG(20:4/18:1); DAG(20:4n3/18:1n7); DAG(20:4w3/18:1w7); DAG(38:5); DG(20:4/18:1); DG(20:4n3/18:1n7); DG(20:4w3/18:1w7); DG(38:5); Diacylglycerol; Diacylglycerol(20:4/18:1); Diacylglycerol(20:4n3/18:1n7); Diacylglycerol(20:4w3/18:1w7); Diacylglycerol(38:5); Diglyceride

$$$$