1-(9Z,12Z,15Z-octadecatrienoyl)-2,3-di-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycerol TG(18:3(9Z,12Z,15Z)/18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z))
Mrv1652303302021182D
64 63 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
16.8912 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1771 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4630 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6380 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9239 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2097 -4.9578 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
17.3224 -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
16.1501 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4360 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7219 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8969 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1827 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4686 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6436 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9295 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2154 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5012 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7871 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0730 -6.6225 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
46 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 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 2 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 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 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
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 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
M END
> <DATABASE_ID>
CDB002188
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(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/C57H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-30,35-36,38-39,54H,4-6,8-9,11-15,22-24,31-34,37,40-53H2,1-3H3/b10-7-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,38-35-,39-36-/t54-/m0/s1
> <INCHI_KEY>
BFQGNOZXAZAKRV-RJPHDZHQSA-N
> <FORMULA>
C57H92O6
> <MOLECULAR_WEIGHT>
873.357
> <EXACT_MASS>
872.689390682
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
155
> <JCHEM_AVERAGE_POLARIZABILITY>
109.9809006974223
> <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 (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
> <ALOGPS_LOGP>
10.02
> <JCHEM_LOGP>
18.334264764333334
> <ALOGPS_LOGS>
-8.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.565869235507419
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
278.94570000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
47
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.97e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB002188
> <GENERIC_NAME>
TG(18:3(9Z,12Z,15Z)/18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z))
$$$$