Mrv1652304052010532D          

 69 68  0  0  1  0            999 V2000
   23.7266    9.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841    2.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920   12.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9044    9.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619    2.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   11.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4345   10.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920    2.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6123   10.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698    2.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698   10.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1425   11.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   10.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3203   10.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619   10.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8505   11.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841   10.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0282   11.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    9.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5584   12.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7362   12.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3838   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5616   11.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2092   10.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888    1.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3870   10.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0347    9.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    9.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4634    2.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2125    9.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    8.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    3.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8601    8.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682    8.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6380    3.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0379    8.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6380    8.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9904    4.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6855    8.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4602    8.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8126    4.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8633    8.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    7.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1650    4.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5109    7.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443    7.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1617    5.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5141    6.4811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7522    7.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9872    4.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6887    7.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1046    8.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4570    4.2432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2189    7.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2221    7.0914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    5.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3363    6.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397    0.0387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    0.1743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9108   12.9913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2664   12.8556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6919    6.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 26  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 24  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 44 41  1  0  0  0  0
 45 42  1  0  0  0  0
 46 43  1  0  0  0  0
 47 44  1  0  0  0  0
 48 45  1  0  0  0  0
 49 46  1  0  0  0  0
 50 47  1  0  0  0  0
 51 48  1  0  0  0  0
 52 49  1  0  0  0  0
 55 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 50  1  0  0  0  0
 57 51  1  0  0  0  0
 58 52  1  0  0  0  0
 59 56  2  0  0  0  0
 60 57  2  0  0  0  0
 61 58  2  0  0  0  0
 62 53  1  0  0  0  0
 62 56  1  0  0  0  0
 63 54  1  0  0  0  0
 63 57  1  0  0  0  0
 55 64  1  1  0  0  0
 64 58  1  0  0  0  0
 65 20  1  0  0  0  0
 66 23  1  0  0  0  0
 67 25  1  0  0  0  0
 68 27  1  0  0  0  0
 55 69  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0098120

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC\C([H])=C(\[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C58H108O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-31-26-23-20-17-14-11-8-5-2/h20,23,25,27,55H,4-19,21-22,24,26,28-54H2,1-3H3/b23-20-,27-25-/t55-/m0/s1

> <INCHI_KEY>
JWCBWTCIOPJBTC-NIVQFDLGSA-N

> <FORMULA>
C58H108O6

> <MOLECULAR_WEIGHT>
901.496

> <EXACT_MASS>
900.814591198

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
172

> <JCHEM_AVERAGE_POLARIZABILITY>
121.36828058264192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(11Z)-octadec-11-enoyloxy]-3-(pentadecanoyloxy)propan-2-yl (13Z)-docos-13-enoate

> <ALOGPS_LOGP>
10.75

> <JCHEM_LOGP>
21.312285025999998

> <ALOGPS_LOGS>
-8.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
275.7305

> <JCHEM_ROTATABLE_BOND_COUNT>
55

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.50e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(11Z)-octadec-11-enoyloxy]-3-(pentadecanoyloxy)propan-2-yl (13Z)-docos-13-enoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0098120

> <GENERIC_NAME>
TG(15:0/22:1(13Z)/18:1(11Z))

$$$$