Mrv0541 02231221392D          

 46 45  0  0  1  0            999 V2000
   19.3461   -3.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6711   -4.3130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9958   -3.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0214   -4.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3207   -4.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1442   -5.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2588   -5.1225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010   -3.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156   -4.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300   -3.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -4.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -3.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737   -4.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8882   -4.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6027   -3.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3172   -4.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0318   -4.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7463   -3.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4609   -4.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1754   -4.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899   -3.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6045   -4.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3189   -4.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0335   -3.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7480   -4.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4626   -4.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1771   -3.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8916   -4.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6061   -3.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6061   -3.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4371   -5.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1517   -5.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -5.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5808   -5.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2955   -5.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0099   -5.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7246   -5.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4389   -5.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1423   -5.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8566   -5.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5714   -5.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2857   -5.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0005   -5.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7147   -5.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4295   -5.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4295   -6.3234    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  2  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  5  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  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  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
 45  6  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0007706

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-39(42)44-37-38(36-41)45-40(43)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,23,25,28,30,38,41H,3-10,12,14-16,19,22,24,26-27,29,31-37H2,1-2H3/b13-11-,18-17-,21-20-,25-23-,30-28-/t38-/m0/s1

> <INCHI_KEY>
MFUZLCKTCGRZIB-RBJSXUBZSA-N

> <FORMULA>
C40H68O5

> <MOLECULAR_WEIGHT>
628.9649

> <EXACT_MASS>
628.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
78.64108415417479

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(pentadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

> <ALOGPS_LOGP>
9.71

> <JCHEM_LOGP>
12.416328823666667

> <ALOGPS_LOGS>
-7.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.5777840089503

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772744851383

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
196.28690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007706

> <GENERIC_NAME>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/15:0/0:0)

> <SYNONYMS>
1-docosapentaenoyl-2-pentadecanoyl-sn-glycerol; 1-osbondoyl-2-pentadecanoyl-sn-glycerol; DAG(22:5/15:0); DAG(22:5n6/15:0); DAG(22:5w6/15:0); DAG(37:5); DG(22:5/15:0); DG(22:5n6/15:0); DG(22:5w6/15:0); DG(37:5); Diacylglycerol; Diacylglycerol(22:5/15:0); Diacylglycerol(22:5n6/15:0); Diacylglycerol(22:5w6/15:0); Diacylglycerol(37:5); Diglyceride

$$$$