1-(9Z,12Z-octadecadienoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycerol TG(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z))
Mrv1652304062005012D
68 67 0 0 1 0 999 V2000
24.1443 -6.4802 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
22.2219 -6.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1442 -5.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2606 -7.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4330 -8.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9384 -8.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.4298 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4298 -4.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7156 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0015 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2873 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5732 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8591 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1450 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4308 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7167 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8916 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1775 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4633 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6383 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9242 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2101 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4959 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7818 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0676 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7185 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7185 -9.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0044 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2902 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5761 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7511 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0370 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3228 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4978 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7837 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0695 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2445 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5304 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8162 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9912 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2771 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5629 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7379 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0238 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3096 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4846 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7705 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0563 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5462 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5462 -5.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8320 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1179 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4038 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6897 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9755 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1505 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4363 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7222 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8972 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1831 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4689 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6439 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9297 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2156 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3906 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6765 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9623 -7.0358 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 0 0 0 0
2 7 1 1 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
4 8 1 0 0 0 0
5 3 1 0 0 0 0
8 9 2 0 0 0 0
8 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 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 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 1 0 0 0 0
25 26 1 0 0 0 0
27 6 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
50 5 1 0 0 0 0
50 51 2 0 0 0 0
50 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
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 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 2 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
M END
> <DATABASE_ID>
FDB108600
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
> <INCHI_IDENTIFIER>
InChI=1S/C61H94O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h7-8,10-11,16-21,25-28,30-33,37-38,40-41,46,49,58H,4-6,9,12-15,22-24,29,34-36,39,42-45,47-48,50-57H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,28-25-,31-30-,32-26-,33-27-,40-37-,41-38-,49-46-/t58-/m1/s1
> <INCHI_KEY>
KHZKNJQRNASWBG-FILMJQPRSA-N
> <FORMULA>
C61H94O6
> <MOLECULAR_WEIGHT>
923.417
> <EXACT_MASS>
922.705040747
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
161
> <JCHEM_AVERAGE_POLARIZABILITY>
114.48867490932878
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
> <ALOGPS_LOGP>
9.47
> <JCHEM_LOGP>
19.02677445433333
> <ALOGPS_LOGS>
-8.07
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.566980739304025
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
300.69949999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
48
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.89e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB108600
> <GENERIC_NAME>
TG(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z))
$$$$