Mrv0541 02251201102D
66 65 0 0 1 0 999 V2000
7.8732 -1.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0291 -1.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8086 -0.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7441 0.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6796 1.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8355 2.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6150 2.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7709 3.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5505 3.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7064 4.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4859 4.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6418 5.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4214 5.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5773 6.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3569 6.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5128 7.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8891 8.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2923 7.7635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4482 8.5737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.8246 9.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0450 8.8437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4214 9.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5773 10.1939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6418 9.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0182 9.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2387 9.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6150 9.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8355 9.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2118 10.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4323 9.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2764 9.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7441 7.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 7.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8086 6.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0291 6.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4054 6.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6259 6.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0022 7.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2227 6.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5990 7.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8195 7.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2278 8.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8514 8.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6310 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7869 9.3838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2546 8.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0342 8.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1901 9.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9696 9.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5933 8.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3728 9.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9965 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7760 8.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3997 8.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1792 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3351 9.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1147 9.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2706 10.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0501 10.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2060 11.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9856 11.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1415 12.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6687 8.3036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
9 8 1 4 0 0 0
9 10 2 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
18 19 2 0 0 0 0
18 20 1 0 0 0 0
21 20 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 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 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
35 34 1 4 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
38 37 1 4 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
21 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
56 55 1 4 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
59 58 1 4 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
21 66 1 6 0 0 0
M END
> <DATABASE_ID>
FDB027635
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](COC(=O)CCCCCCCCCC=CCC=CCCCCC)(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
> <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/h16-17,19-20,25-28,30-31,56H,4-15,18,21-24,29,32-55H2,1-3H3/t56-/m1/s1
> <INCHI_KEY>
XSSVDQWPTCJEQD-LXXIDKMWSA-N
> <FORMULA>
C59H104O6
> <MOLECULAR_WEIGHT>
909.4535
> <EXACT_MASS>
908.78329106
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
121.47564430502666
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl icosa-11,14-dienoate
> <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>
5.92e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl icosa-11,14-dienoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027635
> <GENERIC_NAME>
TG(18:2(9Z,12Z)/18:1(9Z)/20:2(11Z,14Z))[iso6]
$$$$