Mrv0541 02231221372D          

 47 46  0  0  1  0            999 V2000
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   10.0372   -7.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3241   -7.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0386   -7.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7531   -8.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3255   -7.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
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  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007678

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24-25,39,42H,3-10,12,14-16,19,22-23,26-38H2,1-2H3/b13-11-,18-17-,21-20-,25-24-/t39-/m0/s1

> <INCHI_KEY>
GWNXFBACTYTMFR-HCAHGFDZSA-N

> <FORMULA>
C41H72O5

> <MOLECULAR_WEIGHT>
645.0074

> <EXACT_MASS>
644.537975414

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
82.18569345124689

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

> <ALOGPS_LOGP>
10.14

> <JCHEM_LOGP>
13.222819145333332

> <ALOGPS_LOGS>
-7.68

> <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>
199.77130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007678

> <GENERIC_NAME>
DG(22:4(7Z,10Z,13Z,16Z)/16:0/0:0)

> <SYNONYMS>
1-adrenoyl-2-palmitoyl-sn-glycerol; DAG(22:4/16:0); DAG(22:4n6/16:0); DAG(22:4w6/16:0); DAG(38:4); DG(22:4/16:0); DG(22:4n6/16:0); DG(22:4w6/16:0); DG(38:4); Diacylglycerol; Diacylglycerol(22:4/16:0); Diacylglycerol(22:4n6/16:0); Diacylglycerol(22:4w6/16:0); Diacylglycerol(38:4); Diglyceride

$$$$