1-(6Z,9Z,12Z-octadecatrienoyl)-2-hexadecanoyl-3-(9Z-octadecenoyl)-sn-glycerol TG(18:3(6Z,9Z,12Z)/16:0/18:1(9Z))
Mrv1652303302021042D
62 61 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
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
14.0077 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2936 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5795 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8654 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1512 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4371 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7230 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0089 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2948 -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
44 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
44 45 2 0 0 0 0
44 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
49 50 1 0 0 0 0
50 51 1 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 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
M END
> <DATABASE_ID>
CDB001985
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h16,19,25-28,32,35,52H,4-15,17-18,20-24,29-31,33-34,36-51H2,1-3H3/b19-16-,27-25-,28-26-,35-32-/t52-/m0/s1
> <INCHI_KEY>
GFEXFTRWUFPQIW-GCRDRRJWSA-N
> <FORMULA>
C55H98O6
> <MOLECULAR_WEIGHT>
855.383
> <EXACT_MASS>
854.736340876
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
159
> <JCHEM_AVERAGE_POLARIZABILITY>
112.32912551583634
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
> <ALOGPS_LOGP>
10.77
> <JCHEM_LOGP>
19.254735717666666
> <ALOGPS_LOGS>
-8.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.565868619786543
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
264.1607
> <JCHEM_ROTATABLE_BOND_COUNT>
50
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.56e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB001985
> <GENERIC_NAME>
TG(18:3(6Z,9Z,12Z)/16:0/18:1(9Z))
$$$$