Mrv0541 02231221382D          

 49 48  0  0  1  0            999 V2000
   22.0948   -7.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4197   -7.7011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7445   -7.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7699   -7.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0694   -7.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8928   -8.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0074   -8.5104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3509   -7.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0654   -7.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799   -7.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944   -7.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2088   -7.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9233   -7.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6378   -7.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3522   -7.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0667   -7.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812   -7.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4957   -7.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2102   -7.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9246   -7.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6391   -7.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3536   -7.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0680   -7.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7826   -7.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4970   -7.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2115   -7.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9260   -7.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6405   -7.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3549   -7.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3549   -6.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0323   -8.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7468   -8.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4612   -8.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1757   -8.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8902   -8.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6047   -8.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3192   -8.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0336   -8.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7481   -8.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4626   -8.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1770   -8.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8915   -8.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6060   -8.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3205   -8.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0350   -8.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7494   -8.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4639   -8.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1784   -8.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1784   -9.7182    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 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  2  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>
BMDB0007686

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCC\C=C/C\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/h6,8,11-14,17-19,21-23,25,27-28,30,41,44H,3-5,7,9-10,15-16,20,24,26,29,31-40H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,30-28-/t41-/m0/s1

> <INCHI_KEY>
PNMCUHZHBDNJSF-YCHKYBIISA-N

> <FORMULA>
C43H68O5

> <MOLECULAR_WEIGHT>
664.997

> <EXACT_MASS>
664.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
81.22799462222808

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

> <ALOGPS_LOGP>
8.63

> <JCHEM_LOGP>
12.664269848666665

> <ALOGPS_LOGS>
-7.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010567555

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737777513

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
213.43970000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007686

> <GENERIC_NAME>
DG(22:4(7Z,10Z,13Z,16Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <SYNONYMS>
1-adrenoyl-2-stearidonoyl-sn-glycerol; DAG(22:4/18:4); DAG(22:4n6/18:4n3); DAG(22:4w6/18:4w3); DAG(40:8); DG(22:4/18:4); DG(22:4n6/18:4n3); DG(22:4w6/18:4w3); DG(40:8); Diacylglycerol; Diacylglycerol(22:4/18:4); Diacylglycerol(22:4n6/18:4n3); Diacylglycerol(22:4w6/18:4w3); Diacylglycerol(40:8); Diglyceride

$$$$