Mrv1652304052019192D          

 65 64  0  0  0  0            999 V2000
   14.8500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0250    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    8.5737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    8.5737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2625    7.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0250    8.5737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    8.5737    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  2  0  0  0  0
 18 15  2  0  0  0  0
 19 16  2  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 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  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
 48 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 43  1  0  0  0  0
 50 44  1  0  0  0  0
 51 45  1  0  0  0  0
 52 49  2  0  0  0  0
 53 50  2  0  0  0  0
 54 51  2  0  0  0  0
 55 46  1  0  0  0  0
 55 49  1  0  0  0  0
 56 47  1  0  0  0  0
 56 50  1  0  0  0  0
 57 48  1  0  0  0  0
 57 51  1  0  0  0  0
 58 14  1  0  0  0  0
 59 15  1  0  0  0  0
 60 16  1  0  0  0  0
 61 17  1  0  0  0  0
 62 18  1  0  0  0  0
 63 19  1  0  0  0  0
 64 23  1  0  0  0  0
 65 24  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0102244

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCC)=C(/[H])CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C([H])=C(\[H])CCCC)OC(=O)CCCCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C51H90O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-33-36-39-42-45-51(54)57-48(46-55-49(52)43-40-37-34-31-28-20-17-14-11-8-5-2)47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3/h14-19,23-24,48H,4-13,20-22,25-47H2,1-3H3/b17-14-,18-15-,19-16-,24-23-

> <INCHI_KEY>
DPAPWTPQHLIVQZ-HMORJWIESA-N

> <FORMULA>
C51H90O6

> <MOLECULAR_WEIGHT>
799.275

> <EXACT_MASS>
798.673740618

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
103.14348467523999

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis[(9Z)-tetradec-9-enoyloxy]propan-2-yl (11Z,14Z)-icosa-11,14-dienoate

> <ALOGPS_LOGP>
10.55

> <JCHEM_LOGP>
17.47646105766667

> <ALOGPS_LOGS>
-8.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
245.75670000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.29e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis[(9Z)-tetradec-9-enoyloxy]propan-2-yl (11Z,14Z)-icosa-11,14-dienoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0102244

> <GENERIC_NAME>
TG(14:1(9Z)/20:2n6/14:1(9Z))

$$$$