Mrv1652303302019522D          

 43 42  0  0  1  0            999 V2000
   32.3506    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3506    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6361    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6361    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9216    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2072    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4927    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7782    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7782    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0637    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0637    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3493    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6348    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9203    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2059    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4914    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7769    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190    5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0624    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3480    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046    4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335    5.4138    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  2  0  0  0  0
  8  6  1  0  0  0  0
  7  9  1  4  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  1  0  0  0  0
 13 15  1  4  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 18 20  1  4  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  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 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
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 35 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 31  1  0  0  0  0
 37 32  1  0  0  0  0
 38 33  1  0  0  0  0
 39 36  2  0  0  0  0
 40 37  2  0  0  0  0
 41 34  1  0  0  0  0
 41 36  1  0  0  0  0
 35 42  1  6  0  0  0
 42 37  1  0  0  0  0
 35 43  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB000930

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35,38H,3-4,6,8-10,12,14-16,19-34H2,1-2H3/t35-/m0/s1

> <INCHI_KEY>
RSSYCPWLZRHABI-DHUJRADRSA-N

> <FORMULA>
C37H66O5

> <MOLECULAR_WEIGHT>
590.9169

> <EXACT_MASS>
590.491025222

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
75.20656757726803

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
9.78

> <JCHEM_LOGP>
11.806466142000001

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
180.25070000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000930

> <GENERIC_NAME>
DG(18:3(9Z,12Z,15Z)/16:0/0:0)

$$$$