Mrv0541 02231221392D          

 49 48  0  0  1  0            999 V2000
   19.3447   -3.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6697   -4.3127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9945   -3.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0199   -4.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3194   -4.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1428   -5.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2574   -5.1221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009   -3.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154   -4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -3.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444   -4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588   -3.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733   -4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8878   -4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6022   -3.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3167   -4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312   -4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7456   -3.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4602   -4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1746   -4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8891   -3.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6036   -4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3180   -4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0325   -3.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7470   -4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4615   -4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1760   -3.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8904   -4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6049   -3.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6049   -3.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823   -5.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967   -5.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112   -5.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4257   -5.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1402   -5.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8547   -5.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5692   -5.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2836   -5.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9981   -5.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7126   -5.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4270   -5.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1415   -5.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8560   -5.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5705   -5.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2850   -5.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9994   -5.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7139   -5.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4284   -5.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4284   -6.3299    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
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  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>
BMDB0007714

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H68O5/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/h6,8,11-14,17-19,21-23,25,27,31,33,41,44H,3-5,7,9-10,15-16,20,24,26,28-30,32,34-40H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,33-31-/t41-/m0/s1

> <INCHI_KEY>
GGSXFTRNBIPHPD-YWBAUMMQSA-N

> <FORMULA>
C43H68O5

> <MOLECULAR_WEIGHT>
664.997

> <EXACT_MASS>
664.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
80.9350150707428

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

> <ALOGPS_LOGP>
8.66

> <JCHEM_LOGP>
12.664269848666665

> <ALOGPS_LOGS>
-7.56

> <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>
213.43970000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007714

> <GENERIC_NAME>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/18:3(9Z,12Z,15Z)/0:0)

> <SYNONYMS>
1-docosapentaenoyl-2-a-linolenoyl-sn-glycerol; 1-docosapentaenoyl-2-alpha-linolenoyl-sn-glycerol; 1-osbondoyl-2-a-linolenoyl-sn-glycerol; 1-osbondoyl-2-alpha-linolenoyl-sn-glycerol; DAG(22:5/18:3); DAG(22:5n6/18:3n3); DAG(22:5w6/18:3w3); DAG(40:8); DG(22:5/18:3); DG(22:5n6/18:3n3); DG(22:5w6/18:3w3); DG(40:8); Diacylglycerol; Diacylglycerol(22:5/18:3); Diacylglycerol(22:5n6/18:3n3); Diacylglycerol(22:5w6/18:3w3); Diacylglycerol(40:8); Diglyceride

$$$$