Mrv0541 02231221272D          

 51 50  0  0  1  0            999 V2000
   19.7376   -7.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0625   -8.1333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3874   -7.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4127   -8.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7122   -8.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5357   -8.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6502   -8.9426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227   -8.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370   -7.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517   -8.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660   -7.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806   -8.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9949   -7.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7095   -7.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4239   -8.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1385   -7.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8529   -7.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5675   -8.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2818   -7.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9964   -7.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7108   -8.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4254   -7.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1397   -7.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8544   -8.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5687   -7.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2833   -8.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9976   -7.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9974   -6.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172   -9.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317   -8.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462   -9.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607   -9.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6751   -8.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896   -9.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1041   -9.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8186   -8.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331   -9.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475   -9.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9620   -8.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6765   -9.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3909   -9.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1054   -8.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8199   -9.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5343   -9.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2488   -8.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9633   -9.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6777   -8.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3922   -9.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1067   -8.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8212   -9.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8212  -10.1504    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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  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>
BMDB0007526

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H70O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30-31,33,43,46H,3-4,6,8-10,15-16,21,23,26,29,32,34-42H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-/t43-/m0/s1

> <INCHI_KEY>
HSKJOLAPTSGCSH-WKAOBNJFSA-N

> <FORMULA>
C45H70O5

> <MOLECULAR_WEIGHT>
691.0343

> <EXACT_MASS>
690.52232535

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
83.75238688463122

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
8.65

> <JCHEM_LOGP>
13.191485521999999

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010567278

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273777872

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
223.75830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007526

> <GENERIC_NAME>
DG(20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <SYNONYMS>
1-arachidonoyl-2-docosapentaenoyl-sn-glycerol; DAG(20:4/22:5); DAG(20:4n6/22:5n3); DAG(20:4w6/22:5w3); DAG(42:9); DG(20:4/22:5); DG(20:4n6/22:5n3); DG(20:4w6/22:5w3); DG(42:9); Diacylglycerol; Diacylglycerol(20:4/22:5); Diacylglycerol(20:4n6/22:5n3); Diacylglycerol(20:4w6/22:5w3); Diacylglycerol(42:9); Diglyceride

$$$$