Mrv0541 02231221162D          

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M  END
> <DATABASE_ID>
BMDB0007308

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t37-/m0/s1

> <INCHI_KEY>
RAPBJBKXYYMYAY-CGENZCGBSA-N

> <FORMULA>
C39H64O5

> <MOLECULAR_WEIGHT>
612.9225

> <EXACT_MASS>
612.475375158

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
75.27411756683695

> <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 (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
8.63

> <JCHEM_LOGP>
11.609838501999999

> <ALOGPS_LOGS>
-7.49

> <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>
192.80250000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007308

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

> <SYNONYMS>
1,2-dia-linolenoyl-rac-glycerol; DAG(18:3/18:3); DAG(18:3n3/18:3n3); DAG(18:3w3/18:3w3); DAG(36:6); DG(18:3/18:3); DG(18:3n3/18:3n3); DG(18:3w3/18:3w3); DG(36:6); Diacylglycerol; Diacylglycerol(18:3/18:3); Diacylglycerol(18:3n3/18:3n3); Diacylglycerol(18:3w3/18:3w3); Diacylglycerol(36:6); Diglyceride

$$$$