Mrv0541 02231221072D          

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M  END
> <DATABASE_ID>
BMDB0007150

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24,26,30,32,39,42H,3-4,6,8-10,12,15,19,22-23,25,27-29,31,33-38H2,1-2H3/b7-5-,13-11-,16-14-,18-17-,21-20-,26-24-,32-30-/t39-/m0/s1

> <INCHI_KEY>
HVNZXEWOOPDEBR-DWOBMRGOSA-N

> <FORMULA>
C41H66O5

> <MOLECULAR_WEIGHT>
638.9597

> <EXACT_MASS>
638.491025222

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
79.45550712262843

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
8.70

> <JCHEM_LOGP>
12.137054175333333

> <ALOGPS_LOGS>
-7.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577783786931047

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834773715963587

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
203.1211

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007150

> <GENERIC_NAME>
DG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <SYNONYMS>
1-palmitoleoyl-2-docosahexaenoyl-sn-glycerol; DAG(16:1/22:6); DAG(16:1n7/22:6n3); DAG(16:1w7/22:6w3); DAG(38:7); DG(16:1/22:6); DG(16:1n7/22:6n3); DG(16:1w7/22:6w3); DG(38:7); Diacylglycerol; Diacylglycerol(16:1/22:6); Diacylglycerol(16:1n7/22:6n3); Diacylglycerol(16:1w7/22:6w3); Diacylglycerol(38:7); Diglyceride

$$$$