Mrv0541 02231221412D          

 51 50  0  0  1  0            999 V2000
   18.1762   -7.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8907   -7.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6052   -7.9270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3197   -7.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0342   -7.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1082   -8.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2302   -8.7072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577   -7.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722   -7.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867   -7.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012   -7.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3157   -7.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0301   -7.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446   -7.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4591   -7.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1735   -7.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8880   -7.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6025   -7.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3170   -7.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0315   -7.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7459   -7.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4604   -7.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1749   -7.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8893   -7.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6038   -7.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3183   -7.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0328   -7.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7473   -7.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4617   -7.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4617   -6.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187   -9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331   -8.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2476   -9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9621   -9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765   -8.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3910   -9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1055   -9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8200   -8.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5345   -9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2489   -9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9634   -8.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6779   -9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3924   -9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1068   -8.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8214   -9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5358   -9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2503   -8.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9648   -9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6792   -8.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3937   -9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3937   -9.9299    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  3  6  1  6  0  0  0
  3  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  1  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50  6  1  0  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0007752

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24,26-29,32,34,43,46H,3-4,9-10,15-16,21,23,25,30-31,33,35-42H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-/t43-/m0/s1

> <INCHI_KEY>
CIGBUIJNIAKRIV-QAYFXLHOSA-N

> <FORMULA>
C45H68O5

> <MOLECULAR_WEIGHT>
689.0184

> <EXACT_MASS>
688.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
82.56376318456986

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
8.38

> <JCHEM_LOGP>
12.82956386533333

> <ALOGPS_LOGS>
-7.46

> <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>
224.87490000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007752

> <GENERIC_NAME>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <SYNONYMS>
1-docosapentaenoyl-2-eicosapentaenoyl-sn-glycerol; DAG(22:5/20:5); DAG(22:5n3/20:5n3); DAG(22:5w3/20:5w3); DAG(42:10); DG(22:5/20:5); DG(22:5n3/20:5n3); DG(22:5w3/20:5w3); DG(42:10); Diacylglycerol; Diacylglycerol(22:5/20:5); Diacylglycerol(22:5n3/20:5n3); Diacylglycerol(22:5w3/20:5w3); Diacylglycerol(42:10); Diglyceride

$$$$