Mrv1652303302019472D
66 65 0 0 1 0 999 V2000
2.1186 -2.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9215 8.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8990 -3.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8646 -1.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8537 7.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5772 -3.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9324 -1.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1078 6.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3231 -3.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6784 -0.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0400 6.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0013 -3.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7462 0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2940 5.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7472 -3.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4921 0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2262 4.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4254 -4.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5600 1.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4802 4.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1713 -3.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3059 1.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4124 3.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8495 -4.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3737 2.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6664 3.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5954 -3.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1197 2.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9883 3.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6633 -3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9335 3.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2423 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6116 3.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4092 -2.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5642 4.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3576 3.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4770 -1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8182 3.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0357 3.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2230 -1.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1401 4.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7817 3.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2908 -0.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3941 3.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4598 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0368 -0.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3263 2.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2058 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1046 0.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5803 2.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8839 3.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8505 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4781 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0540 3.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7321 2.8676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.9022 3.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6299 3.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9184 1.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9700 3.9247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6977 4.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2402 2.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1562 2.7501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3080 2.9851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6643 2.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8000 3.6898 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 1 0 0 0 0
20 17 2 0 0 0 0
21 18 2 0 0 0 0
22 19 1 0 0 0 0
20 23 1 4 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
28 29 1 4 0 0 0
30 26 2 0 0 0 0
31 27 2 0 0 0 0
32 29 1 0 0 0 0
30 33 1 4 0 0 0
34 32 1 0 0 0 0
31 35 1 4 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
52 49 1 0 0 0 0
53 50 1 0 0 0 0
56 54 1 0 0 0 0
56 55 1 0 0 0 0
57 51 1 0 0 0 0
58 52 1 0 0 0 0
59 53 1 0 0 0 0
60 57 2 0 0 0 0
61 58 2 0 0 0 0
62 59 2 0 0 0 0
63 54 1 0 0 0 0
63 57 1 0 0 0 0
64 55 1 0 0 0 0
64 58 1 0 0 0 0
56 65 1 6 0 0 0
65 59 1 0 0 0 0
56 66 1 6 0 0 0
M END
> <DATABASE_ID>
FDB023748
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](COC(=O)CCCCCCCCCC=CCCCCCCCC)(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C59H104O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h17-18,20-21,25-28,30-31,56H,4-16,19,22-24,29,32-55H2,1-3H3/t56-/m1/s1
> <INCHI_KEY>
UHEJWASONFIROS-LXXIDKMWSA-N
> <FORMULA>
C59H104O6
> <MOLECULAR_WEIGHT>
909.4535
> <EXACT_MASS>
908.78329106
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
118.47297616209542
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2,3-bis(octadeca-9,12-dienoyloxy)propyl icos-11-enoate
> <ALOGPS_LOGP>
10.81
> <JCHEM_LOGP>
20.671088721
> <ALOGPS_LOGS>
-8.19
> <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>
283.6813
> <JCHEM_ROTATABLE_BOND_COUNT>
53
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.91e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-bis(octadeca-9,12-dienoyloxy)propyl icos-11-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023748
> <GENERIC_NAME>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/20:1(11Z))[iso3]
$$$$