Mrv0541 02231221272D          

 51 50  0  0  1  0            999 V2000
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   16.4969   -7.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2115   -8.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9259   -7.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6405   -8.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3548   -7.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3546   -7.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744   -9.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007527

> <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/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C45H68O5/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/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,43,46H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-42H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t43-/m0/s1

> <INCHI_KEY>
NKWCJWBTGOMXKM-JNFYRXNCSA-N

> <FORMULA>
C45H68O5

> <MOLECULAR_WEIGHT>
689.0184

> <EXACT_MASS>
688.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
82.59484299120686

> <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,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
8.45

> <JCHEM_LOGP>
12.82956386533333

> <ALOGPS_LOGS>
-7.47

> <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>
224.87490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007527

> <GENERIC_NAME>
DG(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <SYNONYMS>
1-arachidonoyl-2-docosahexaenoyl-sn-glycerol; DAG(20:4/22:6); DAG(20:4n6/22:6n3); DAG(20:4w6/22:6w3); DAG(42:10); DG(20:4/22:6); DG(20:4n6/22:6n3); DG(20:4w6/22:6w3); DG(42:10); Diacylglycerol; Diacylglycerol(20:4/22:6); Diacylglycerol(20:4n6/22:6n3); Diacylglycerol(20:4w6/22:6w3); Diacylglycerol(42:10); Diglyceride

$$$$