Mrv0541 02231221102D          

 47 46  0  0  1  0            999 V2000
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    6.3967   -2.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1112   -3.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2547   -2.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9692   -2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6837   -3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3982   -2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1127   -3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5417   -3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2561   -2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9707   -3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6851   -2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3996   -3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1141   -2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1141   -2.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2231   -4.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9376   -5.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5453   -4.1479    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
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
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 10  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007196

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H74O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,39,42H,3-10,12,15,18,20-38H2,1-2H3/b13-11-,16-14-,19-17-/t39-/m0/s1

> <INCHI_KEY>
OIXPTJDLWKBDKU-UEUWINCVSA-N

> <FORMULA>
C41H74O5

> <MOLECULAR_WEIGHT>
647.0233

> <EXACT_MASS>
646.553625478

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
84.2701048728168

> <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 (11Z,14Z)-icosa-11,14-dienoate

> <ALOGPS_LOGP>
10.33

> <JCHEM_LOGP>
13.584740801999997

> <ALOGPS_LOGS>
-7.81

> <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>
198.6547

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007196

> <GENERIC_NAME>
DG(18:1(11Z)/20:2(11Z,14Z)/0:0)

> <SYNONYMS>
1-vaccenoyl-2-eicosadienoyl-sn-glycerol; DAG(18:1/20:2); DAG(18:1n7/20:2n6); DAG(18:1w7/20:2w6); DAG(38:3); DG(18:1/20:2); DG(18:1n7/20:2n6); DG(18:1w7/20:2w6); DG(38:3); Diacylglycerol; Diacylglycerol(18:1/20:2); Diacylglycerol(18:1n7/20:2n6); Diacylglycerol(18:1w7/20:2w6); Diacylglycerol(38:3); Diglyceride

$$$$