Mrv0541 02231221272D          

 51 50  0  0  1  0            999 V2000
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   18.6009   -8.4966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.0741   -9.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1886   -9.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3900   -8.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044   -8.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5348   -8.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2491   -8.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9637   -8.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6781   -8.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3927   -8.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1071   -8.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8217   -8.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5360   -8.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5358   -7.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -9.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700   -9.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007521

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H80O5/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/h12,14,18,20,25,27,31,33,43,46H,3-11,13,15-17,19,21-24,26,28-30,32,34-42H2,1-2H3/b14-12-,20-18-,27-25-,33-31-/t43-/m0/s1

> <INCHI_KEY>
DAABORBMJVTYLX-RQEFIOFBSA-N

> <FORMULA>
C45H80O5

> <MOLECULAR_WEIGHT>
701.1137

> <EXACT_MASS>
700.60057567

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
90.95601614429793

> <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 docosanoate

> <ALOGPS_LOGP>
10.63

> <JCHEM_LOGP>
15.001093805333332

> <ALOGPS_LOGS>
-7.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010567285

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737778694

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
218.17530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.41e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007521

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

> <SYNONYMS>
1-arachidonoyl-2-behenoyl-sn-glycerol; DAG(20:4/22:0); DAG(20:4n6/22:0); DAG(20:4w6/22:0); DAG(42:4); DG(20:4/22:0); DG(20:4n6/22:0); DG(20:4w6/22:0); DG(42:4); Diacylglycerol; Diacylglycerol(20:4/22:0); Diacylglycerol(20:4n6/22:0); Diacylglycerol(20:4w6/22:0); Diacylglycerol(42:4); Diglyceride

$$$$