Mrv0541 02231221102D          

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M  END
> <DATABASE_ID>
BMDB0007193

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18,20,24,26,37,40H,3-5,7,9-11,16-17,19,21-23,25,27-36H2,1-2H3/b8-6-,14-12-,15-13-,20-18-,26-24-/t37-/m0/s1

> <INCHI_KEY>
RJZXOVDQLWQIPM-MUYODOAPSA-N

> <FORMULA>
C39H66O5

> <MOLECULAR_WEIGHT>
614.9383

> <EXACT_MASS>
614.491025222

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
77.80856549095375

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

> <ALOGPS_LOGP>
9.30

> <JCHEM_LOGP>
11.971760158666665

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010567555

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737777513

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
191.68590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007193

> <GENERIC_NAME>
DG(18:1(11Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <SYNONYMS>
1-vaccenoyl-2-stearidonoyl-sn-glycerol; DAG(18:1/18:4); DAG(18:1n7/18:4n3); DAG(18:1w7/18:4w3); DAG(36:5); DG(18:1/18:4); DG(18:1n7/18:4n3); DG(18:1w7/18:4w3); DG(36:5); Diacylglycerol; Diacylglycerol(18:1/18:4); Diacylglycerol(18:1n7/18:4n3); Diacylglycerol(18:1w7/18:4w3); Diacylglycerol(36:5); Diglyceride

$$$$