Mrv0541 02231221272D          

 47 46  0  0  1  0            999 V2000
   21.0242   -7.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3491   -8.1627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6739   -7.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6993   -8.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9988   -8.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8223   -8.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9368   -8.9720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092   -8.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4236   -7.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382   -8.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8526   -7.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5672   -8.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815   -7.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961   -7.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105   -8.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4251   -7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1395   -7.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8541   -8.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5684   -7.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830   -7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9973   -8.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7119   -7.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4263   -7.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1409   -8.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8553   -7.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5699   -8.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2842   -7.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2840   -6.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9617   -9.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6762   -8.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3906   -9.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1051   -9.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8196   -8.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5341   -9.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2486   -9.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9630   -8.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6775   -9.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3920   -9.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1064   -8.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8209   -9.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5354   -8.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2499   -9.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9644   -8.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6789   -9.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3933   -8.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1078   -9.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1078  -10.1798    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  2  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  1  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>
BMDB0007511

> <DATABASE_NAME>
bmdb

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

> <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/h6,8,11-14,17-19,21-23,27,29,39,42H,3-5,7,9-10,15-16,20,24-26,28,30-38H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,21-18-,23-22-,29-27-/t39-/m0/s1

> <INCHI_KEY>
ZUBCVQOCVGBAAF-JUCAFJEPSA-N

> <FORMULA>
C41H66O5

> <MOLECULAR_WEIGHT>
638.9597

> <EXACT_MASS>
638.491025222

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
78.30512553641825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <ALOGPS_LOGP>
8.62

> <JCHEM_LOGP>
12.137054175333333

> <ALOGPS_LOGS>
-7.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010567285

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737778694

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
203.1211

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007511

> <GENERIC_NAME>
DG(20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z)/0:0)

> <SYNONYMS>
1-arachidonoyl-2-a-linolenoyl-sn-glycerol; 1-arachidonoyl-2-alpha-linolenoyl-sn-glycerol; DAG(20:4/18:3); DAG(20:4n6/18:3n3); DAG(20:4w6/18:3w3); DAG(38:7); DG(20:4/18:3); DG(20:4n6/18:3n3); DG(20:4w6/18:3w3); DG(38:7); Diacylglycerol; Diacylglycerol(20:4/18:3); Diacylglycerol(20:4n6/18:3n3); Diacylglycerol(20:4w6/18:3w3); Diacylglycerol(38:7); Diglyceride

$$$$