Mrv0541 02231221292D          

 47 46  0  0  1  0            999 V2000
   19.6787   -8.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0036   -8.6244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3284   -8.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3538   -8.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6533   -8.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4768   -9.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5913   -9.4337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0782   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5071   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6506   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3651   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0795   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7940   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2230   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9375   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6520   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3664   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0809   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7954   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5098   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2243   -8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9388   -8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9388   -7.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162   -9.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3307   -9.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0451   -9.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7596   -9.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741   -9.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1886   -9.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9031   -9.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6175   -9.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3320   -9.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0465   -9.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7609   -9.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4754   -9.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1899   -9.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9044   -9.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6189   -9.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3333   -9.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0478   -9.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7623   -9.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7623  -10.6415    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
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  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  2  0  0  0  0
  6 46  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0007537

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,39,42H,3-4,6,8-10,12,14-16,20,24-38H2,1-2H3/b7-5-,13-11-,19-17-,21-18-,23-22-/t39-/m0/s1

> <INCHI_KEY>
RIIMVWRPHMOXFG-KGCWUKPLSA-N

> <FORMULA>
C41H70O5

> <MOLECULAR_WEIGHT>
642.9915

> <EXACT_MASS>
642.52232535

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
81.16217020507054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

> <ALOGPS_LOGP>
9.77

> <JCHEM_LOGP>
12.860897488666666

> <ALOGPS_LOGS>
-7.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
200.88790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007537

> <GENERIC_NAME>
DG(20:4(8Z,11Z,14Z,17Z)/18:1(9Z)/0:0)

> <SYNONYMS>
1-eicsoate; 1-eicsoatetraenoyl-2-oleoyl-sn-glycerol; 1-eicsoic acid; DAG(20:4/18:1); DAG(20:4n3/18:1n9); DAG(20:4w3/18:1w9); DAG(38:5); DG(20:4/18:1); DG(20:4n3/18:1n9); DG(20:4w3/18:1w9); DG(38:5); Diacylglycerol; Diacylglycerol(20:4/18:1); Diacylglycerol(20:4n3/18:1n9); Diacylglycerol(20:4w3/18:1w9); Diacylglycerol(38:5); Diglyceride

$$$$