Mrv0541 02231221102D          

 47 46  0  0  1  0            999 V2000
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   17.1911   -4.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2228   -3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9372   -2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6517   -3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5097   -3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2243   -2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9387   -3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6532   -2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007199

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O5/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/h11,13-14,16-17,19,22,24,28,30,39,42H,3-10,12,15,18,20-21,23,25-27,29,31-38H2,1-2H3/b13-11-,16-14-,19-17-,24-22-,30-28-/t39-/m0/s1

> <INCHI_KEY>
UUDOMEYLXRMHOC-FXHMYPJMSA-N

> <FORMULA>
C41H70O5

> <MOLECULAR_WEIGHT>
642.9915

> <EXACT_MASS>
642.52232535

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
81.36472627529204

> <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 (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <ALOGPS_LOGP>
9.82

> <JCHEM_LOGP>
12.860897488666666

> <ALOGPS_LOGS>
-7.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784009030257

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772744501663

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
200.8879

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007199

> <GENERIC_NAME>
DG(18:1(11Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <SYNONYMS>
1-vaccenoyl-2-arachidonoyl-sn-glycerol; DAG(18:1/20:4); DAG(18:1n7/20:4n6); DAG(18:1w7/20:4w6); DAG(38:5); DG(18:1/20:4); DG(18:1n7/20:4n6); DG(18:1w7/20:4w6); DG(38:5); Diacylglycerol; Diacylglycerol(18:1/20:4); Diacylglycerol(18:1n7/20:4n6); Diacylglycerol(18:1w7/20:4w6); Diacylglycerol(38:5); Diglyceride

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