1-(13Z-docosenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-3-hexadecanoyl-sn-glycerol TG(22:1(13Z)/18:3(6Z,9Z,12Z)/16:0)
Mrv1652303302022082D
66 65 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
19.1445 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4304 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7162 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0021 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2880 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5739 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8597 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0347 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3206 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6065 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8924 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1783 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4641 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0359 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3218 -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
17.3224 -8.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6083 -8.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8942 -8.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0692 -8.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3550 -8.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6409 -8.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8159 -8.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1018 -8.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3877 -8.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6735 -8.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9594 -8.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2453 -8.5575 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
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
31 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 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 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 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
M END
> <DATABASE_ID>
CDB002898
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C59H106O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h17,20,25-27,31,38,41,56H,4-16,18-19,21-24,28-30,32-37,39-40,42-55H2,1-3H3/b20-17-,27-25-,31-26-,41-38-/t56-/m1/s1
> <INCHI_KEY>
SYGZVPOWWMHXLV-QJOFUFPJSA-N
> <FORMULA>
C59H106O6
> <MOLECULAR_WEIGHT>
911.491
> <EXACT_MASS>
910.798941133
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
120.93469062473471
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (13Z)-docos-13-enoate
> <ALOGPS_LOGP>
10.84
> <JCHEM_LOGP>
21.03301037766667
> <ALOGPS_LOGS>
-8.14
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.565868601086638
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
282.5647
> <JCHEM_ROTATABLE_BOND_COUNT>
54
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.61e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (13Z)-docos-13-enoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB002898
> <GENERIC_NAME>
TG(22:1(13Z)/18:3(6Z,9Z,12Z)/16:0)
$$$$