Mrv1652304052015042D          

 70 69  0  0  1  0            999 V2000
    9.7873    5.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6102   11.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6609    8.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3274    6.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4204   11.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9309    7.5216    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
   28.6904   10.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3908    6.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6776    7.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5005   10.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6609    6.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4877    6.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7706    9.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1208    5.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0278    7.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5807    9.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3107    5.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8379    7.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1208    9.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0406    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3780    7.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8508   10.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1882    7.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3908   11.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7283    8.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5384    8.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1208   12.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0785    8.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8886    8.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3107   12.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2305    6.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4287    9.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0406   12.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9604    7.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2388    9.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2305   13.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1503    7.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7789    9.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6904   12.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8803    8.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5891    9.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8803   12.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0701    8.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1292   10.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3402   12.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8001    9.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9393   10.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5300   12.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9098   10.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8296   11.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6397   11.1075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.9900    9.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4794   10.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9900   11.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4499    8.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2093   11.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2600   10.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7199   10.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2895   10.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1798   11.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3908    4.7152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.8508    8.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.7706    5.0270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.9309    9.7044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.2010   11.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.6609   12.6667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.5807   13.6021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.9604   13.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0996   10.4839    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  2  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 25  2  0  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 28  1  0  0  0  0
 32 21  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  2  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
 52 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 47  1  0  0  0  0
 54 48  1  0  0  0  0
 55 49  1  0  0  0  0
 56 53  2  0  0  0  0
 57 54  2  0  0  0  0
 58 55  2  0  0  0  0
 59 50  1  0  0  0  0
 59 53  1  0  0  0  0
 60 51  1  0  0  0  0
 60 54  1  0  0  0  0
 52 61  1  1  0  0  0
 61 55  1  0  0  0  0
 62 15  1  0  0  0  0
 63 17  1  0  0  0  0
 64 18  1  0  0  0  0
 65 20  1  0  0  0  0
 66 25  1  0  0  0  0
 67 28  1  0  0  0  0
 68 34  1  0  0  0  0
 69 37  1  0  0  0  0
 52 70  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0100195

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h15,17-18,20,25,28,34,37,52H,4-14,16,19,21-24,26-27,29-33,35-36,38-51H2,1-3H3/b18-15-,20-17-,28-25-,37-34-/t52-/m1/s1

> <INCHI_KEY>
MGSBTOPMZSCVHO-BZELGPTESA-N

> <FORMULA>
C55H98O6

> <MOLECULAR_WEIGHT>
855.383

> <EXACT_MASS>
854.736340876

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
159

> <JCHEM_AVERAGE_POLARIZABILITY>
112.43017580215458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl icosanoate

> <ALOGPS_LOGP>
10.79

> <JCHEM_LOGP>
19.254735717666666

> <ALOGPS_LOGS>
-8.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658686010866605

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
264.16069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.56e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl icosanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0100195

> <GENERIC_NAME>
TG(20:0/18:3(6Z,9Z,12Z)/14:1(9Z))

$$$$