Mrv1652305221921342D          

 41 40  0  0  1  0            999 V2000
   11.2618   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1724    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5473   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4579    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5473    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7434    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8328    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7434    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8328    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1184    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1184    2.6368    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
    8.4039    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9749    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447    4.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5987    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737    5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592    3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698    4.6993    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  2  0  0  0  0
 13 11  2  0  0  0  0
 12 14  1  4  0  0  0
 13 15  1  4  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  4  0  0  0
 19 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 22 24  1  4  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 29  1  0  0  0  0
 35 30  1  0  0  0  0
 36 31  1  0  0  0  0
 37 34  2  0  0  0  0
 38 35  2  0  0  0  0
 39 32  1  0  0  0  0
 39 34  1  0  0  0  0
 33 40  1  1  0  0  0
 40 35  1  0  0  0  0
 33 41  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB024240

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H60O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h10-13,16-17,20,22,33,36H,3-9,14-15,18-19,21,23-32H2,1-2H3/t33-/m0/s1

> <INCHI_KEY>
TVHRYYQZCQWEBX-XIFFEERXSA-N

> <FORMULA>
C35H60O5

> <MOLECULAR_WEIGHT>
560.8479

> <EXACT_MASS>
560.44407503

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
70.68397537997186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(tetradec-9-enoyloxy)propan-2-yl octadeca-6,9,12-trienoate

> <ALOGPS_LOGP>
8.76

> <JCHEM_LOGP>
10.55540715533333

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010567555

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737777513

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
172.1653000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(tetradec-9-enoyloxy)propan-2-yl octadeca-6,9,12-trienoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024240

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

$$$$