Mrv1652307191923452D          

 49 48  0  0  1  0            999 V2000
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   16.4738   -4.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9027   -4.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6172   -4.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3317   -4.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0461   -4.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0461   -3.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8561   -5.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
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  2  7  1  1  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007197

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h14,16,20-21,24,26,30,32,41,44H,3-13,15,17-19,22-23,25,27-29,31,33-40H2,1-2H3/b16-14-,21-20-,26-24-,32-30-/t41-/m0/s1

> <INCHI_KEY>
YTSWOEQCQXAQDH-LCQCWRIZSA-N

> <FORMULA>
C43H76O5

> <MOLECULAR_WEIGHT>
673.0605

> <EXACT_MASS>
672.569275542

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
87.37470501605713

> <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 (5Z,8Z,11Z)-docosa-5,8,11-trienoate

> <ALOGPS_LOGP>
10.41

> <JCHEM_LOGP>
14.111956475333333

> <ALOGPS_LOGS>
-7.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784009030257

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772744501663

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
208.97330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007197

> <GENERIC_NAME>
DG(18:1(11Z)/20:3(5Z,8Z,11Z)/0:0)

> <SYNONYMS>
1-vaccenoyl-2-meadoyl-sn-glycerol; DAG(18:1/20:3); DAG(18:1n7/20:3n9); DAG(18:1w7/20:3w9); DAG(38:4); DG(18:1/20:3); DG(18:1n7/20:3n9); DG(18:1w7/20:3w9); DG(38:4); Diacylglycerol; Diacylglycerol(18:1/20:3); Diacylglycerol(18:1n7/20:3n9); Diacylglycerol(18:1w7/20:3w9); Diacylglycerol(38:4); Diglyceride

$$$$