Mrv1652305221921502D          

 47 46  0  0  1  0            999 V2000
   12.9118   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5237   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1973   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8092   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4828   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0947   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7684   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3802   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0539   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6658   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3394   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9513   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6249   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2368   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9105   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5224   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9105   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8079   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4815   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7671   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381   -4.0954    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
    4.3381   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0921   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 13 15  1  4  0  0  0
 14 16  1  4  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 19 20  1  4  0  0  0
 21 18  2  0  0  0  0
 22 20  1  0  0  0  0
 21 23  1  4  0  0  0
 24 22  2  0  0  0  0
 25 23  1  0  0  0  0
 24 26  1  4  0  0  0
 27 25  2  0  0  0  0
 28 26  1  0  0  0  0
 27 29  1  4  0  0  0
 30 28  2  0  0  0  0
 31 29  1  0  0  0  0
 30 32  1  4  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 39 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 35  1  0  0  0  0
 41 36  1  0  0  0  0
 42 37  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  2  0  0  0  0
 45 38  1  0  0  0  0
 45 40  1  0  0  0  0
 39 46  1  6  0  0  0
 46 41  1  0  0  0  0
 39 47  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB024479

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCC=CCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-22,24-25,27-28,30,39,42H,3-10,15-16,20,23,26,29,31-38H2,1-2H3/t39-/m0/s1

> <INCHI_KEY>
BMJLMYAYQSJGQQ-KDXMTYKHSA-N

> <FORMULA>
C41H66O5

> <MOLECULAR_WEIGHT>
638.9597

> <EXACT_MASS>
638.491025222

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
78.26098629043611

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(octadeca-6,9,12-trienoyloxy)propan-2-yl icosa-5,8,11,14-tetraenoate

> <ALOGPS_LOGP>
8.67

> <JCHEM_LOGP>
12.137054175333333

> <ALOGPS_LOGS>
-7.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784009030246

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98347727445017

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
203.12110000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(octadeca-6,9,12-trienoyloxy)propan-2-yl icosa-5,8,11,14-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024479

> <GENERIC_NAME>
DG(18:3(6Z,9Z,12Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

$$$$