Mrv0541 02231221082D          

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M  END
> <DATABASE_ID>
BMDB0007157

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H70O5/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/h14,16,35,38H,3-13,15,17-34H2,1-2H3/b16-14-/t35-/m0/s1

> <INCHI_KEY>
WEYCUJKFHUWUDC-BSNNDZOISA-N

> <FORMULA>
C37H70O5

> <MOLECULAR_WEIGHT>
594.9487

> <EXACT_MASS>
594.52232535

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
77.32737583092252

> <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 octadecanoate

> <ALOGPS_LOGP>
10.10

> <JCHEM_LOGP>
12.530309455333331

> <ALOGPS_LOGS>
-7.54

> <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>
178.0175

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007157

> <GENERIC_NAME>
DG(18:0/16:1(9Z)/0:0)

> <SYNONYMS>
1-stearoyl-2-palmitoleoyl-sn-glycerol; DAG(18:0/16:1); DAG(18:0/16:1n7); DAG(18:0/16:1w7); DAG(34:1); DG(18:0/16:1); DG(18:0/16:1n7); DG(18:0/16:1w7); DG(34:1); Diacylglycerol; Diacylglycerol(18:0/16:1); Diacylglycerol(18:0/16:1n7); Diacylglycerol(18:0/16:1w7); Diacylglycerol(34:1); Diglyceride

$$$$