TG(15:0/20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z))
Mrv1652312191802302D
65 64 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
17.0025 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2884 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5742 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8601 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1460 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4318 -4.9579 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
18.8620 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1478 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4337 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7196 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0054 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2913 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5771 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7521 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0380 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3239 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4989 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7847 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0705 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3564 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6423 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9281 -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
16.8646 -6.6227 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
14.6113 -6.6227 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
12.3581 -6.6227 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
10.1047 -6.6227 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
7.2482 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5341 -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 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
24 6 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
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 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
45 5 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 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 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
M END
> <DATABASE_ID>
BMDB0063371
> <DATABASE_NAME>
bmdb
> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C58H100O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,31,33,39,42,55H,4-15,18,21-24,29-30,32,34-38,40-41,43-54H2,1-3H3/b19-16-,20-17-,27-25-,28-26-,33-31-,42-39-/t55-/m0/s1
> <INCHI_KEY>
YRIVSXDJQGUUPE-OWIPWKCVSA-N
> <FORMULA>
C58H100O6
> <MOLECULAR_WEIGHT>
893.432
> <EXACT_MASS>
892.75199094
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
164
> <JCHEM_AVERAGE_POLARIZABILITY>
115.81177019399311
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(pentadecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
> <ALOGPS_LOGP>
10.75
> <JCHEM_LOGP>
19.864598399333335
> <ALOGPS_LOGS>
-8.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.56590758366778
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
280.1969
> <JCHEM_ROTATABLE_BOND_COUNT>
51
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.98e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(pentadecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0063371
> <GENERIC_NAME>
TG(15:0/20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso6]
$$$$