1-(6Z,9Z,12Z-octadecatrienoyl)-2-docosanoyl-3-eicosanoyl-sn-glycerol TG(18:3(6Z,9Z,12Z)/22:0/20:0)
Mrv1652303302021132D
70 69 0 0 0 0 999 V2000
24.1437 -6.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1826 -7.0350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.2214 -6.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1436 -5.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2601 -7.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4325 -8.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9378 -8.1588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.4292 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4292 -4.1864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7151 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0010 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2868 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5727 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8586 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0336 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3195 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6054 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7804 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0662 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3521 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5271 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8130 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0989 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3847 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6706 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9565 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7180 -8.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7180 -9.3289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0039 -8.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2898 -8.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5756 -8.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8615 -8.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1474 -8.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4333 -8.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7192 -8.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0050 -8.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2909 -8.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5768 -8.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8627 -8.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1485 -8.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4344 -8.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7203 -8.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0062 -8.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2921 -8.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5779 -8.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8638 -8.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1497 -8.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4356 -8.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7215 -8.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5457 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5457 -5.8511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8316 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1175 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4033 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6892 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9751 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2610 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5469 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8327 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1186 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4045 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6904 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9762 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2621 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5480 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8339 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1198 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4056 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6915 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9774 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
2 6 1 6 0 0 0
2 7 1 1 0 0 0
50 5 1 0 0 0 0
27 6 1 0 0 0 0
4 8 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 2 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 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 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 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 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
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 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 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 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
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
M END
> <DATABASE_ID>
CDB002111
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,34,40,43,60H,4-17,19-20,22-26,28-33,35-39,41-42,44-59H2,1-3H3/b21-18-,34-27-,43-40-/t60-/m0/s1
> <INCHI_KEY>
HRIZOSOLJUQKSO-LRJQFLKQSA-N
> <FORMULA>
C63H116O6
> <MOLECULAR_WEIGHT>
969.615
> <EXACT_MASS>
968.877191455
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
185
> <JCHEM_AVERAGE_POLARIZABILITY>
130.4447607217293
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-1-(icosanoyloxy)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl docosanoate
> <ALOGPS_LOGP>
10.87
> <JCHEM_LOGP>
23.17320669433333
> <ALOGPS_LOGS>
-8.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.565868619786521
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
299.8521
> <JCHEM_ROTATABLE_BOND_COUNT>
59
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.94e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(icosanoyloxy)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl docosanoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB002111
> <GENERIC_NAME>
TG(18:3(6Z,9Z,12Z)/22:0/20:0)
$$$$