Mrv1652303302019452D
64 63 0 0 1 0 999 V2000
34.9065 2.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4711 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4724 -1.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1920 2.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1855 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1868 -1.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1920 3.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9013 -1.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4775 3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6158 -1.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4775 4.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3289 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3302 -1.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7631 4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0434 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0447 -1.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7631 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7579 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7592 -1.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0486 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4724 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4737 -1.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3341 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1868 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1881 -1.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6197 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9013 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1881 -0.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9052 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6158 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9026 -0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1907 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3302 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9026 0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4762 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0447 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6171 1.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7618 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7592 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6171 2.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0473 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4737 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 2.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3328 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1881 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 3.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6184 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9026 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0460 3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4749 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0460 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7605 5.7158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.9039 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6171 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0460 4.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9039 6.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6171 6.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1894 5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7605 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7605 6.5408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
7 4 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
13 10 1 0 0 0 0
14 11 1 0 0 0 0
15 12 1 0 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
18 15 1 0 0 0 0
19 16 2 0 0 0 0
20 17 1 0 0 0 0
21 18 2 0 0 0 0
19 22 1 4 0 0 0
23 20 1 0 0 0 0
21 24 1 4 0 0 0
25 22 1 0 0 0 0
26 23 1 0 0 0 0
27 24 1 0 0 0 0
28 25 2 0 0 0 0
29 26 1 0 0 0 0
30 27 2 0 0 0 0
28 31 1 4 0 0 0
32 29 1 0 0 0 0
30 33 1 4 0 0 0
34 31 1 0 0 0 0
35 32 1 0 0 0 0
36 33 1 0 0 0 0
37 34 1 0 0 0 0
38 35 1 0 0 0 0
39 36 1 0 0 0 0
40 37 1 0 0 0 0
41 38 1 0 0 0 0
42 39 1 0 0 0 0
43 40 1 0 0 0 0
44 41 1 0 0 0 0
45 42 1 0 0 0 0
46 43 1 0 0 0 0
47 44 1 0 0 0 0
48 45 1 0 0 0 0
49 46 1 0 0 0 0
50 47 1 0 0 0 0
51 48 1 0 0 0 0
54 52 1 0 0 0 0
54 53 1 0 0 0 0
55 49 1 0 0 0 0
56 50 1 0 0 0 0
57 51 1 0 0 0 0
58 55 2 0 0 0 0
59 56 2 0 0 0 0
60 57 2 0 0 0 0
61 52 1 0 0 0 0
61 55 1 0 0 0 0
62 53 1 0 0 0 0
62 56 1 0 0 0 0
54 63 1 1 0 0 0
63 57 1 0 0 0 0
54 64 1 1 0 0 0
M END
> <DATABASE_ID>
FDB023689
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25,27-28,30,54H,4-15,17,20,22-24,26,29,31-53H2,1-3H3/t54-/m0/s1
> <INCHI_KEY>
PJHDLKOEJMDTBE-XSMLMOGHSA-N
> <FORMULA>
C57H102O6
> <MOLECULAR_WEIGHT>
883.4162
> <EXACT_MASS>
882.767640996
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
165
> <JCHEM_AVERAGE_POLARIZABILITY>
115.49054633808215
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-1-(octadeca-9,12-dienoyloxy)-3-(octadecanoyloxy)propan-2-yl octadeca-9,12-dienoate
> <ALOGPS_LOGP>
10.80
> <JCHEM_LOGP>
20.143873047666673
> <ALOGPS_LOGS>
-8.13
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
273.36269999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
52
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.52e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(octadeca-9,12-dienoyloxy)-3-(octadecanoyloxy)propan-2-yl octadeca-9,12-dienoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023689
> <GENERIC_NAME>
TG(18:0/18:2(9Z,12Z)/18:2(9Z,12Z))[iso3]
$$$$