Mrv0541 02231221262D          

 47 46  0  0  1  0            999 V2000
   22.4974   -9.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8223  -10.1271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1472   -9.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1725  -10.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4720  -10.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2955  -10.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4101  -10.9364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825  -10.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8968   -9.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6115  -10.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3258   -9.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0404  -10.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7548   -9.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4693   -9.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1837  -10.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8983   -9.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6127   -9.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3273  -10.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0416   -9.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7562   -9.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4706  -10.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1852   -9.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8995   -9.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6142  -10.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3285   -9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0431  -10.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7574   -9.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7573   -8.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4349  -11.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1494  -10.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8639  -11.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5783  -10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2928  -11.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0073  -10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7218  -10.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4363  -11.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1507  -10.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8652  -10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5797  -11.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2941  -10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0087  -10.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7231  -11.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4376  -10.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1521  -11.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8666  -10.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5810  -11.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5810  -12.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  5  1  0  0  0  0
 27 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  2  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  2  0  0  0  0
  6 46  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0007510

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26-29,39,42H,3-10,15-16,20,24-25,30-38H2,1-2H3/b13-11-,14-12-,19-17-,21-18-,23-22-,28-26-,29-27-/t39-/m0/s1

> <INCHI_KEY>
LRTUGDJPTAVCDU-SEQPGXMVSA-N

> <FORMULA>
C41H66O5

> <MOLECULAR_WEIGHT>
638.9597

> <EXACT_MASS>
638.491025222

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
78.12860665314003

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <ALOGPS_LOGP>
8.66

> <JCHEM_LOGP>
12.137054175333333

> <ALOGPS_LOGS>
-7.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.57778401056228

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273780058

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
203.12110000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007510

> <GENERIC_NAME>
DG(20:4(5Z,8Z,11Z,14Z)/18:3(6Z,9Z,12Z)/0:0)

> <SYNONYMS>
1-arachidonoyl-2-g-linolenoyl-sn-glycerol; 1-arachidonoyl-2-gamma-linolenoyl-sn-glycerol; DAG(20:4/18:3); DAG(20:4n6/18:3n6); DAG(20:4w6/18:3w6); DAG(38:7); DG(20:4/18:3); DG(20:4n6/18:3n6); DG(20:4w6/18:3w6); DG(38:7); Diacylglycerol; Diacylglycerol(20:4/18:3); Diacylglycerol(20:4n6/18:3n6); Diacylglycerol(20:4w6/18:3w6); Diacylglycerol(38:7); Diglyceride

$$$$