Mrv1652304052016122D          

 68 67  0  0  1  0            999 V2000
   11.1018   -6.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4959  -23.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5346   -7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5511   -7.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0465  -23.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9091   -6.5393    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
   33.4210  -22.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7330   -6.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244   -7.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9716  -21.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1075   -5.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6482   -7.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3461  -21.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9313   -5.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0976   -8.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8968  -20.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3807   -6.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9215   -8.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2712  -19.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0062   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3709   -9.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8219  -18.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1947   -9.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1963  -18.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6441   -9.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4680   -9.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9174  -10.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7412  -10.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7470  -17.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1906  -11.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0145  -11.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9231  -17.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4556   -7.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4639  -11.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4737  -16.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0811   -8.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2877  -11.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6498  -16.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5305   -9.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7371  -12.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2005  -16.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1560   -9.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5610  -12.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3766  -16.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6054  -10.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0104  -13.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9272  -15.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2309  -11.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8342  -12.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1034  -15.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7552  -13.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5569  -14.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3807  -14.2796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.6803  -12.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2836  -13.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6540  -14.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5042  -12.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9091  -14.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0285  -14.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3058  -12.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1075  -13.6310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8301  -14.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3058   -4.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2046   -6.3664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.0202  -18.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.1214  -16.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9313  -13.5877    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  2  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  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 25  2  0  0  0  0
 31 29  1  0  0  0  0
 32 31  1  0  0  0  0
 33 30  1  0  0  0  0
 34 21  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
 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
 54 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 49  1  0  0  0  0
 56 50  1  0  0  0  0
 57 51  1  0  0  0  0
 58 55  2  0  0  0  0
 59 56  2  0  0  0  0
 60 57  2  0  0  0  0
 61 52  1  0  0  0  0
 61 55  1  0  0  0  0
 62 53  1  0  0  0  0
 62 56  1  0  0  0  0
 54 63  1  6  0  0  0
 63 57  1  0  0  0  0
 64 15  1  0  0  0  0
 65 18  1  0  0  0  0
 66 25  1  0  0  0  0
 67 30  1  0  0  0  0
 54 68  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0100743

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h15,18,25,30,54H,4-14,16-17,19-24,26-29,31-53H2,1-3H3/b18-15-,30-25-/t54-/m1/s1

> <INCHI_KEY>
XQGOXUBPPLKVPV-FLHZLDQWSA-N

> <FORMULA>
C57H106O6

> <MOLECULAR_WEIGHT>
887.469

> <EXACT_MASS>
886.798941133

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
119.52937167113795

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl docosanoate

> <ALOGPS_LOGP>
10.76

> <JCHEM_LOGP>
20.867716361000003

> <ALOGPS_LOGS>
-8.06

> <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>
271.12949999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.67e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl docosanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0100743

> <GENERIC_NAME>
TG(22:0/18:1(9Z)/14:1(9Z))

$$$$