Mrv0541 02231221302D          

 51 50  0  0  1  0            999 V2000
   23.5091   -6.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8340   -6.6600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1588   -6.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1842   -6.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4837   -6.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3071   -7.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4217   -7.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1941   -6.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9086   -6.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6231   -6.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3375   -6.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0520   -6.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7665   -6.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4810   -6.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1955   -6.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9099   -6.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6244   -6.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3389   -6.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0533   -6.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7679   -6.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4823   -6.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1968   -6.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9113   -6.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6258   -6.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3402   -6.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0547   -6.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7692   -6.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7692   -5.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5886   -7.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3032   -7.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0176   -7.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7321   -7.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4466   -7.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1611   -7.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8755   -7.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5900   -7.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3045   -7.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0190   -7.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7335   -7.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4479   -7.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1624   -7.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8769   -7.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5913   -7.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3058   -7.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0203   -7.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7348   -7.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4493   -7.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1637   -7.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8782   -7.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5927   -7.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5927   -8.6772    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  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  1  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  1  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  2  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>
BMDB0007554

> <DATABASE_NAME>
bmdb

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

> <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/h6,8,11-14,17-20,22,24-25,27-28,30,34,36,43,46H,3-5,7,9-10,15-16,21,23,26,29,31-33,35,37-42H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,36-34-/t43-/m0/s1

> <INCHI_KEY>
PGJUXLOMVCPELB-QVWQVYLSSA-N

> <FORMULA>
C45H70O5

> <MOLECULAR_WEIGHT>
691.0343

> <EXACT_MASS>
690.52232535

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
84.41424497431757

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

> <ALOGPS_LOGP>
8.68

> <JCHEM_LOGP>
13.191485521999999

> <ALOGPS_LOGS>
-7.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577783786931047

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834773715963587

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
223.75830000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007554

> <GENERIC_NAME>
DG(20:4(8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

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

$$$$