Mrv0541 02231221202D          

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M  END
> <DATABASE_ID>
BMDB0007389

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h14,16-18,37,40H,3-13,15,19-36H2,1-2H3/b16-14-,18-17-/t37-/m0/s1

> <INCHI_KEY>
KHZWFBMNVAZGPA-JSTCSLLMSA-N

> <FORMULA>
C39H72O5

> <MOLECULAR_WEIGHT>
620.986

> <EXACT_MASS>
620.537975414

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
80.99442814731358

> <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 (11Z)-icos-11-enoate

> <ALOGPS_LOGP>
10.26

> <JCHEM_LOGP>
13.057525128666665

> <ALOGPS_LOGS>
-7.70

> <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>
188.33610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007389

> <GENERIC_NAME>
DG(20:1(11Z)/16:1(9Z)/0:0)

> <SYNONYMS>
1-eicosenoyl-2-palmitoleoyl-sn-glycerol; DAG(20:1/16:1); DAG(20:1n9/16:1n7); DAG(20:1w9/16:1w7); DAG(36:2); DG(20:1/16:1); DG(20:1n9/16:1n7); DG(20:1w9/16:1w7); DG(36:2); Diacylglycerol; Diacylglycerol(20:1/16:1); Diacylglycerol(20:1n9/16:1n7); Diacylglycerol(20:1w9/16:1w7); Diacylglycerol(36:2); Diglyceride

$$$$