Mrv0541 02231221412D          

 49 48  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
    6.2476   -8.6923    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   -8.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3910   -9.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1055   -8.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8200   -9.1048    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   -8.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9634   -9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6779   -9.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3924   -8.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1068   -9.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8214   -8.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5358   -9.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2503   -8.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9648   -9.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6792   -8.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3937   -9.1048    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
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  2  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  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  2  0  0  0  0
  6 48  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0007741

> <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)CCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,25,27,41,44H,3-4,6,8-10,15-16,20,24,26,28-40H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,27-25-/t41-/m0/s1

> <INCHI_KEY>
SBQQDCWXRMEXSL-NNZCLDOESA-N

> <FORMULA>
C43H70O5

> <MOLECULAR_WEIGHT>
667.0129

> <EXACT_MASS>
666.52232535

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
82.96469472858611

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
9.07

> <JCHEM_LOGP>
13.026191505333333

> <ALOGPS_LOGS>
-7.68

> <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>
212.32310000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007741

> <GENERIC_NAME>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/0:0)

> <SYNONYMS>
1-docosapentaenoyl-2-linoleoyl-sn-glycerol; DAG(22:5/18:2); DAG(22:5n3/18:2n6); DAG(22:5w3/18:2w6); DAG(40:7); DG(22:5/18:2); DG(22:5n3/18:2n6); DG(22:5w3/18:2w6); DG(40:7); Diacylglycerol; Diacylglycerol(22:5/18:2); Diacylglycerol(22:5n3/18:2n6); Diacylglycerol(22:5w3/18:2w6); Diacylglycerol(40:7); Diglyceride

$$$$