DG(16:1(9Z)/0:0/19:0)
  Mrv1572009081521022D          
Structure generated using tools available at www.lipidmaps.org
 44 43  0  0  0  0            999 V2000
    1.1314   -0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204   -0.9603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2902   -0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011   -0.9603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118    0.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312   -1.6710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097   -1.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225   -0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    0.2698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117    0.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117    1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387   -0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551   -0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5714   -0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2877   -0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0040   -0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7203   -0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4366   -0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1529   -0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8692   -0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5856   -0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3019   -0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0182   -0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7345   -0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4508   -0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797    1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530    1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856    1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182    1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7345    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4508    1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1672    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8835    1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5998    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3161    1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0324    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7487    1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4650    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  6  0  0  0
  2  7  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006468

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H72O5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(41)43-35-36(39)34-42-37(40)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16,36,39H,3-13,15,17-35H2,1-2H3/b16-14-/t36-/m1/s1

> <INCHI_KEY>
YFMYUYNLURJGEB-ZYODFBQNSA-N

> <FORMULA>
C38H72O5

> <MOLECULAR_WEIGHT>
608.989

> <EXACT_MASS>
608.537975418

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
81.14018169570683

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-hydroxypropyl nonadecanoate

> <ALOGPS_LOGP>
10.26

> <JCHEM_LOGP>
12.974878120333331

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221427732253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3975037475099112

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
182.6185

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-hydroxypropyl nonadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
