Mrv1652310061800292D          

 49 48  0  0  1  0            999 V2000
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  -11.8788   -6.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9296   -8.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2454   -7.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4532   -6.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3024   -7.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7120   -6.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0277   -6.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6752   -5.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2865   -6.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9909   -5.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6022   -7.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2496   -5.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8609   -6.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5654   -5.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8241   -5.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7671   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4513   -6.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1767   -7.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3943   -7.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4354   -6.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530   -8.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511   -7.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688   -7.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099   -6.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2275   -7.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -7.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5433   -7.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844   -7.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8020   -7.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001   -7.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177   -7.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -8.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -7.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -7.6812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.1018   -6.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6922   -7.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4164   -5.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0479   -4.5208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6224   -4.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1399   -5.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097   -8.0434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
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 14 12  1  0  0  0  0
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 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
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 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
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 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
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 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
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 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 33  1  0  0  0  0
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 41 38  2  0  0  0  0
 42 39  2  0  0  0  0
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 43 38  1  0  0  0  0
 37 44  1  6  0  0  0
 44 39  1  0  0  0  0
 45 11  1  0  0  0  0
 46 13  1  0  0  0  0
 47 17  1  0  0  0  0
 48 18  1  0  0  0  0
 37 49  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0007109

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,37,40H,3-10,12,14-16,19-36H2,1-2H3/b13-11-,18-17-/t37-/m0/s1

> <INCHI_KEY>
MVAYIPZWUCBXOE-PKQDJGPXSA-N

> <FORMULA>
C39H72O5

> <MOLECULAR_WEIGHT>
620.986

> <EXACT_MASS>
620.537975414

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
80.28369687591044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (11Z,14Z)-icosa-11,14-dienoate

> <ALOGPS_LOGP>
10.27

> <JCHEM_LOGP>
13.057525128666665

> <ALOGPS_LOGS>
-7.70

> <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>
188.33610000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007109

> <GENERIC_NAME>
DG(16:0/20:2(11Z,14Z)/0:0)

> <SYNONYMS>
1-palmitoyl-2-eicosadienoyl-sn-glycerol; DAG(16:0/20:2); DAG(16:0/20:2n6); DAG(16:0/20:2w6); DAG(36:2); DG(16:0/20:2); DG(16:0/20:2n6); DG(16:0/20:2w6); DG(36:2); Diacylglycerol; Diacylglycerol(16:0/20:2); Diacylglycerol(16:0/20:2n6); Diacylglycerol(16:0/20:2w6); Diacylglycerol(36:2); Diglyceride

$$$$