Mrv0541 02231221132D          

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M  END
> <DATABASE_ID>
BMDB0007265

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H70O5/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/h5,7,11-14,17-19,21-23,26,28,41,44H,3-4,6,8-10,15-16,20,24-25,27,29-40H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-/t41-/m0/s1

> <INCHI_KEY>
LRHVZVQHYQOHJX-NMJALGAOSA-N

> <FORMULA>
C43H70O5

> <MOLECULAR_WEIGHT>
667.0129

> <EXACT_MASS>
666.52232535

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
82.30189489214689

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
9.07

> <JCHEM_LOGP>
13.026191505333333

> <ALOGPS_LOGS>
-7.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572554

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737755655

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
212.32310000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007265

> <GENERIC_NAME>
DG(18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <SYNONYMS>
1-linoleoyl-2-docosapentaenoyl-sn-glycerol; DAG(18:2/22:5); DAG(18:2n6/22:5n3); DAG(18:2w6/22:5w3); DAG(40:7); DG(18:2/22:5); DG(18:2n6/22:5n3); DG(18:2w6/22:5w3); DG(40:7); Diacylglycerol; Diacylglycerol(18:2/22:5); Diacylglycerol(18:2n6/22:5n3); Diacylglycerol(18:2w6/22:5w3); Diacylglycerol(40:7); Diglyceride

$$$$