Mrv0541 02231221072D          

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M  END
> <DATABASE_ID>
BMDB0007134

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H64O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,35,38H,3-4,6,8-10,12,15,19-34H2,1-2H3/b7-5-,13-11-,16-14-,18-17-/t35-/m0/s1

> <INCHI_KEY>
UUPFPLJLQPYEKS-BTMLKTQRSA-N

> <FORMULA>
C37H64O5

> <MOLECULAR_WEIGHT>
588.9011

> <EXACT_MASS>
588.475375158

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
74.26384941564645

> <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 (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
9.36

> <JCHEM_LOGP>
11.444544485333331

> <ALOGPS_LOGS>
-7.48

> <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>
181.3673

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007134

> <GENERIC_NAME>
DG(16:1(9Z)/18:3(9Z,12Z,15Z)/0:0)

> <SYNONYMS>
1-palmitoleoyl-2-a-linolenoyl-sn-glycerol; 1-palmitoleoyl-2-alpha-linolenoyl-sn-glycerol; DAG(16:1/18:3); DAG(16:1n7/18:3n3); DAG(16:1w7/18:3w3); DAG(34:4); DG(16:1/18:3); DG(16:1n7/18:3n3); DG(16:1w7/18:3w3); DG(34:4); Diacylglycerol; Diacylglycerol(16:1/18:3); Diacylglycerol(16:1n7/18:3n3); Diacylglycerol(16:1w7/18:3w3); Diacylglycerol(34:4); Diglyceride

$$$$