Mrv0541 02231221362D          

 51 50  0  0  1  0            999 V2000
   20.2876   -7.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6125   -7.6127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9373   -7.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9627   -7.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2622   -7.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0856   -8.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2002   -8.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437   -7.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582   -7.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727   -7.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872   -7.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016   -7.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161   -7.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306   -7.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5450   -7.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2595   -7.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9740   -7.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6885   -7.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4030   -7.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1174   -7.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8319   -7.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5464   -7.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2608   -7.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9754   -7.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6898   -7.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4043   -7.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1188   -7.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8333   -7.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5477   -7.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5477   -6.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -8.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106   -8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2250   -8.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395   -8.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6540   -8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3685   -8.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0830   -8.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7974   -8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5119   -8.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2264   -8.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9408   -8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6553   -8.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3698   -8.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0843   -8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7988   -8.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5132   -8.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2277   -8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9422   -8.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6566   -8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3711   -8.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3711   -9.6298    0.0000 O   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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  5  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
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 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50  6  1  0  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0007665

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C45H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,26,28,32,34,43,46H,3-5,7,9-10,15-16,21-25,27,29-31,33,35-42H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,28-26-,34-32-/t43-/m0/s1

> <INCHI_KEY>
WBIRVCRBSRMBFT-QLPWDAOLSA-N

> <FORMULA>
C45H74O5

> <MOLECULAR_WEIGHT>
695.0661

> <EXACT_MASS>
694.553625478

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
87.15891601561188

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl (13Z,16Z)-docosa-13,16-dienoate

> <ALOGPS_LOGP>
9.56

> <JCHEM_LOGP>
13.915328835333332

> <ALOGPS_LOGS>
-7.75

> <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>
221.52510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007665

> <GENERIC_NAME>
DG(22:2(13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <SYNONYMS>
1-docosadienoyl-2-eicosapentaenoyl-sn-glycerol; DAG(22:2/20:5); DAG(22:2n6/20:5n3); DAG(22:2w6/20:5w3); DAG(42:7); DG(22:2/20:5); DG(22:2n6/20:5n3); DG(22:2w6/20:5w3); DG(42:7); Diacylglycerol; Diacylglycerol(22:2/20:5); Diacylglycerol(22:2n6/20:5n3); Diacylglycerol(22:2w6/20:5w3); Diacylglycerol(42:7); Diglyceride

$$$$