Mrv0541 02231221142D          

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M  END
> <DATABASE_ID>
BMDB0007273

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H64O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13-14,16-18,21,23,35,38H,3-10,12,15,19-20,22,24-34H2,1-2H3/b13-11-,16-14-,18-17-,23-21-/t35-/m0/s1

> <INCHI_KEY>
NMSWJOWPISSOTH-CCABUEPZSA-N

> <FORMULA>
C37H64O5

> <MOLECULAR_WEIGHT>
588.9011

> <EXACT_MASS>
588.475375158

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
73.76914578684185

> <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 (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

> <ALOGPS_LOGP>
9.39

> <JCHEM_LOGP>
11.444544485333331

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.57778401057255

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737755664

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
181.36730000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007273

> <GENERIC_NAME>
DG(18:3(6Z,9Z,12Z)/16:1(9Z)/0:0)

> <SYNONYMS>
1-g-linolenoyl-2-palmitoleoyl-sn-glycerol; 1-gamma-linolenoyl-2-palmitoleoyl-sn-glycerol; DAG(18:3/16:1); DAG(18:3n6/16:1n7); DAG(18:3w6/16:1w7); DAG(34:4); DG(18:3/16:1); DG(18:3n6/16:1n7); DG(18:3w6/16:1w7); DG(34:4); Diacylglycerol; Diacylglycerol(18:3/16:1); Diacylglycerol(18:3n6/16:1n7); Diacylglycerol(18:3w6/16:1w7); Diacylglycerol(34:4); Diglyceride

$$$$