Mrv0541 02231221072D          

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M  END
> <DATABASE_ID>
BMDB0007143

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
MUYDIVLBRBWUDW-JCIONVESSA-N

> <FORMULA>
C39H64O5

> <MOLECULAR_WEIGHT>
612.9225

> <EXACT_MASS>
612.475375158

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
75.77823177950222

> <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 (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

> <ALOGPS_LOGP>
8.70

> <JCHEM_LOGP>
11.609838501999999

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784009030257

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772744501663

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
192.8025

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007143

> <GENERIC_NAME>
DG(16:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <SYNONYMS>
1-palmitoleoyl-2-eicosapentaenoyl-sn-glycerol; DAG(16:1/20:5); DAG(16:1n7/20:5n3); DAG(16:1w7/20:5w3); DAG(36:6); DG(16:1/20:5); DG(16:1n7/20:5n3); DG(16:1w7/20:5w3); DG(36:6); Diacylglycerol; Diacylglycerol(16:1/20:5); Diacylglycerol(16:1n7/20:5n3); Diacylglycerol(16:1w7/20:5w3); Diacylglycerol(36:6); Diglyceride

$$$$