Mrv0541 02231221272D          

 51 50  0  0  1  0            999 V2000
   22.2224   -8.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5473   -8.5949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.0205   -9.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1351   -9.4042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -8.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3365   -8.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0508   -8.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7654   -8.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4798   -8.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6234   -8.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7666   -8.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4812   -8.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1956   -8.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9102   -8.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6245   -8.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3392   -8.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0535   -8.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7681   -8.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4825   -8.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4823   -7.3576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020   -9.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0165   -9.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7310   -9.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455   -9.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1599   -9.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8744   -9.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5889   -9.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0178   -9.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3060   -9.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3060  -10.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007525

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H70O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24-25,27-28,30-31,33-34,36,43,46H,3-10,15-16,21,23,26,29,32,35,37-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t43-/m0/s1

> <INCHI_KEY>
JGRJCDZHLPRXHG-DHCTVBCHSA-N

> <FORMULA>
C45H70O5

> <MOLECULAR_WEIGHT>
691.0343

> <EXACT_MASS>
690.52232535

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
84.04206704392291

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

> <ALOGPS_LOGP>
8.72

> <JCHEM_LOGP>
13.191485521999999

> <ALOGPS_LOGS>
-7.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577783786925774

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477371598667

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
223.75830000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007525

> <GENERIC_NAME>
DG(20:4(5Z,8Z,11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <SYNONYMS>
1-arachidonoyl-2-docosapentaenoyl-sn-glycerol; 1-arachidonoyl-2-osbondoyl-sn-glycerol; DAG(20:4/22:5); DAG(20:4n6/22:5n6); DAG(20:4w6/22:5w6); DAG(42:9); DG(20:4/22:5); DG(20:4n6/22:5n6); DG(20:4w6/22:5w6); DG(42:9); Diacylglycerol; Diacylglycerol(20:4/22:5); Diacylglycerol(20:4n6/22:5n6); Diacylglycerol(20:4w6/22:5w6); Diacylglycerol(42:9); Diglyceride

$$$$