Mrv0541 02231221342D          

 49 48  0  0  1  0            999 V2000
   20.5291   -3.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8540   -4.1277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1788   -3.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2042   -4.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5037   -4.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3271   -4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4418   -4.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852   -3.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996   -4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2141   -3.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286   -4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6431   -3.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576   -4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0721   -3.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7865   -4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5010   -3.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2155   -3.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9299   -4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6445   -3.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3589   -4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0734   -3.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7879   -4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5023   -3.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2168   -4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9313   -3.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6458   -4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3603   -3.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0747   -4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7892   -3.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7892   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -4.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810   -5.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8955   -4.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6100   -4.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3244   -5.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0390   -4.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7534   -4.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4679   -5.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1824   -4.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8969   -4.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6113   -5.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3258   -4.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0403   -4.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7548   -5.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4693   -4.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1837   -5.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8982   -4.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6127   -5.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6127   -6.1448    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  1  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  1  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 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>
BMDB0007628

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C43H74O5/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/h6,8,12,14,17-19,23,28,30,41,44H,3-5,7,9-11,13,15-16,20-22,24-27,29,31-40H2,1-2H3/b8-6-,14-12-,19-17-,23-18-,30-28-/t41-/m0/s1

> <INCHI_KEY>
BXPLJLDIGVRTRM-YARBERQDSA-N

> <FORMULA>
C43H74O5

> <MOLECULAR_WEIGHT>
671.0447

> <EXACT_MASS>
670.553625478

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
85.16482910013217

> <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 (13Z)-docos-13-enoate

> <ALOGPS_LOGP>
10.13

> <JCHEM_LOGP>
13.750034818666665

> <ALOGPS_LOGS>
-7.78

> <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>
210.08990000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007628

> <GENERIC_NAME>
DG(22:1(13Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <SYNONYMS>
1-erucoyl-2-stearidonoyl-sn-glycerol; DAG(22:1/18:4); DAG(22:1n9/18:4n3); DAG(22:1w9/18:4w3); DAG(40:5); DG(22:1/18:4); DG(22:1n9/18:4n3); DG(22:1w9/18:4w3); DG(40:5); Diacylglycerol; Diacylglycerol(22:1/18:4); Diacylglycerol(22:1n9/18:4n3); Diacylglycerol(22:1w9/18:4w3); Diacylglycerol(40:5); Diglyceride

$$$$