Mrv0541 02231221102D          

 47 46  0  0  1  0            999 V2000
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   14.3636   -3.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0780   -3.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7938   -3.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5083   -3.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2228   -3.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2228   -2.5939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9001   -4.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0462   -5.8486    0.0000 O   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>
BMDB0007194

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16,39,42H,3-13,15,17-38H2,1-2H3/b16-14-/t39-/m0/s1

> <INCHI_KEY>
LQRQYCOYEWTFKW-QZEPCWIRSA-N

> <FORMULA>
C41H78O5

> <MOLECULAR_WEIGHT>
651.055

> <EXACT_MASS>
650.584925606

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
86.67133615882972

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl icosanoate

> <ALOGPS_LOGP>
10.52

> <JCHEM_LOGP>
14.308584115333332

> <ALOGPS_LOGS>
-7.63

> <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>
196.4215

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007194

> <GENERIC_NAME>
DG(18:1(11Z)/20:0/0:0)

> <SYNONYMS>
1-vaccenoyl-2-arachidonyl-sn-glycerol; DAG(18:1/20:0); DAG(18:1n7/20:0); DAG(18:1w7/20:0); DAG(38:1); DG(18:1/20:0); DG(18:1n7/20:0); DG(18:1w7/20:0); DG(38:1); Diacylglycerol; Diacylglycerol(18:1/20:0); Diacylglycerol(18:1n7/20:0); Diacylglycerol(18:1w7/20:0); Diacylglycerol(38:1); Diglyceride

$$$$