1-(13Z-docosenoyl)-2,3-di-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycerol TG(22:1(13Z)/18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z))
Mrv1652303302022082D
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
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
14.0351 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3210 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6068 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8927 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1785 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4644 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7502 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0361 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3220 -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
17.3228 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6087 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8945 -8.1446 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
14.3554 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6412 -8.1446 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
12.1021 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3880 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6738 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9597 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2455 -8.5577 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
9.5015 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7873 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0732 -6.6227 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 2 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
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
31 6 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 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 1 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 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
M END
> <DATABASE_ID>
CDB002903
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C61H104O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h17-18,20-21,25-28,32-33,38,40-41,43,58H,4-16,19,22-24,29-31,34-37,39,42,44-57H2,1-3H3/b20-17-,21-18-,28-25-,32-26-,33-27-,41-38-,43-40-/t58-/m1/s1
> <INCHI_KEY>
XVAJMDCFUSZJIP-TUBFWVSPSA-N
> <FORMULA>
C61H104O6
> <MOLECULAR_WEIGHT>
933.497
> <EXACT_MASS>
932.783291069
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
121.53045024630946
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2,3-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (13Z)-docos-13-enoate
> <ALOGPS_LOGP>
10.75
> <JCHEM_LOGP>
20.836382737666668
> <ALOGPS_LOGS>
-8.09
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.565869235507396
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
295.1165
> <JCHEM_ROTATABLE_BOND_COUNT>
53
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.64e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (13Z)-docos-13-enoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB002903
> <GENERIC_NAME>
TG(22:1(13Z)/18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z))
$$$$