Mrv0541 02231221412D          

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M  END
> <DATABASE_ID>
BMDB0007737

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24-25,39,42H,3-4,6,8-10,12,15,19,22-23,26-38H2,1-2H3/b7-5-,13-11-,16-14-,18-17-,21-20-,25-24-/t39-/m0/s1

> <INCHI_KEY>
ASOMWOPPVTZMNM-PHOLIVLSSA-N

> <FORMULA>
C41H68O5

> <MOLECULAR_WEIGHT>
640.9756

> <EXACT_MASS>
640.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
80.07020885784337

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
9.21

> <JCHEM_LOGP>
12.498975832

> <ALOGPS_LOGS>
-7.63

> <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>
202.00450000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007737

> <GENERIC_NAME>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/16:1(9Z)/0:0)

> <SYNONYMS>
1-docosapentaenoyl-2-palmitoleoyl-sn-glycerol; DAG(22:5/16:1); DAG(22:5n3/16:1n7); DAG(22:5w3/16:1w7); DAG(38:6); DG(22:5/16:1); DG(22:5n3/16:1n7); DG(22:5w3/16:1w7); DG(38:6); Diacylglycerol; Diacylglycerol(22:5/16:1); Diacylglycerol(22:5n3/16:1n7); Diacylglycerol(22:5w3/16:1w7); Diacylglycerol(38:6); Diglyceride

$$$$