Mrv1652303302020072D
61 60 0 0 0 0 999 V2000
-4.5290 9.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4063 10.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5898 10.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2836 10.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4670 11.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1608 11.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3443 11.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0381 12.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7785 12.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0847 13.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9012 13.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2074 14.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0239 14.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3301 15.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1467 15.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6570 14.8274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4529 16.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2694 16.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5756 17.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0653 17.7738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3715 18.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1880 18.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8612 19.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1674 19.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6570 20.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9632 21.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4529 22.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7591 22.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2487 23.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5549 24.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3715 24.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6777 25.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4942 25.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0046 24.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8211 24.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3314 24.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0252 23.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5356 22.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2294 21.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7798 15.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4736 14.9453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9839 14.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8004 14.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6777 13.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1880 12.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8818 12.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3922 11.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0860 10.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5963 10.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2901 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8004 8.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4942 7.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0046 7.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8211 7.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3314 6.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1480 6.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4542 7.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2707 7.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5769 8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0666 9.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 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 2 0 0 0 0
16 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 1 0 0 0 0
22 23 2 0 0 0 0
22 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 30 1 4 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
34 33 1 4 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
37 36 1 4 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
19 41 1 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
43 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
49 50 1 0 0 0 0
50 51 1 0 0 0 0
52 51 1 4 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
55 54 1 4 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
58 57 1 4 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
M END
> <DATABASE_ID>
CDB001150
> <DATABASE_NAME>
CDB
> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC(=O)CCCCCCCC=CCC=CCC=CCC
> <INCHI_IDENTIFIER>
InChI=1S/C55H94O6/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/h7-8,10-11,16-17,19-20,25-28,52H,4-6,9,12-15,18,21-24,29-51H2,1-3H3
> <INCHI_KEY>
RHWAKRNYKAWEPQ-UHFFFAOYSA-N
> <FORMULA>
C55H94O6
> <MOLECULAR_WEIGHT>
851.3313
> <EXACT_MASS>
850.70504074
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
155
> <JCHEM_AVERAGE_POLARIZABILITY>
110.87375598645963
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(hexadecanoyloxy)-3-(octadeca-9,12,15-trienoyloxy)propyl octadeca-9,12,15-trienoate
> <ALOGPS_LOGP>
10.59
> <JCHEM_LOGP>
18.530892404333333
> <ALOGPS_LOGS>
-8.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
266.3939
> <JCHEM_ROTATABLE_BOND_COUNT>
48
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.56e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(hexadecanoyloxy)-3-(octadeca-9,12,15-trienoyloxy)propyl octadeca-9,12,15-trienoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB001150
> <GENERIC_NAME>
TG(18:3(9Z,12Z,15Z)/16:0/18:3(9Z,12Z,15Z))[iso3]
$$$$