Mrv0541 02231221162D          

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M  END
> <DATABASE_ID>
BMDB0007312

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21,39,42H,3-5,7,9-10,15-16,20,22-38H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,21-18-/t39-/m0/s1

> <INCHI_KEY>
GRGDLDNREYVILP-CNWVQWJYSA-N

> <FORMULA>
C41H70O5

> <MOLECULAR_WEIGHT>
642.9915

> <EXACT_MASS>
642.52232535

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
81.02791141849744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propan-2-yl (11Z,14Z)-icosa-11,14-dienoate

> <ALOGPS_LOGP>
9.74

> <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>
1.28e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007312

> <GENERIC_NAME>
DG(18:3(9Z,12Z,15Z)/20:2(11Z,14Z)/0:0)

> <SYNONYMS>
1-a-linolenoyl-2-eicosadienoyl-sn-glycerol; 1-alpha-linolenoyl-2-eicosadienoyl-sn-glycerol; DAG(18:3/20:2); DAG(18:3n3/20:2n6); DAG(18:3w3/20:2w6); DAG(38:5); DG(18:3/20:2); DG(18:3n3/20:2n6); DG(18:3w3/20:2w6); DG(38:5); Diacylglycerol; Diacylglycerol(18:3/20:2); Diacylglycerol(18:3n3/20:2n6); Diacylglycerol(18:3w3/20:2w6); Diacylglycerol(38:5); Diglyceride

$$$$