DG(i-12:0/0:0/20:3(8Z,11Z,14Z)-O(5,6))
  Mrv1652309192117162D          

 41 41  0  0  1  0            999 V2000
   24.1444   -6.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2217   -6.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1443   -5.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2603   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1828   -8.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5458   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5458   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8317   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1176   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4035   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6894   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9753   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2612   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5471   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8329   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1188   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4047   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4047   -7.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7157   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0016   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2875   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5734   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5734   -4.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8592   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1451   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4310   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6060   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8919   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1778   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3528   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6386   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9245   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0996   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3855   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6714   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9572   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2431   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5290   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  6  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4 20  1  0  0  0  0
  5  3  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 17 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  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
M  END
> <DATABASE_ID>
HMDB0298316

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/CC1OC1CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H60O6/c1-4-5-6-7-8-9-10-11-12-13-17-20-24-32-33(41-32)25-22-27-35(38)40-29-31(36)28-39-34(37)26-21-18-15-14-16-19-23-30(2)3/h8-9,11-12,17,20,30-33,36H,4-7,10,13-16,18-19,21-29H2,1-3H3/b9-8-,12-11-,20-17-/t31-,32?,33?/m1/s1

> <INCHI_KEY>
KXJVSFRPAAKVBR-ORHILHFRSA-N

> <FORMULA>
C35H60O6

> <MOLECULAR_WEIGHT>
576.859

> <EXACT_MASS>
576.438989652

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
71.30566748647331

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-[(4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoyl)oxy]propyl 10-methylundecanoate

> <ALOGPS_LOGP>
8.33

> <JCHEM_LOGP>
9.459860681666665

> <ALOGPS_LOGS>
-7.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221427687596

> <JCHEM_PKA_STRONGEST_BASIC>
-3.397503747529445

> <JCHEM_POLAR_SURFACE_AREA>
85.36

> <JCHEM_REFRACTIVITY>
170.5172

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-[(4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoyl)oxy]propyl 10-methylundecanoate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0298316

> <GENERIC_NAME>
DG(i-12:0/0:0/20:3(8Z,11Z,14Z)-O(5,6))

$$$$