Mrv1652303302021382D
65 64 0 0 1 0 999 V2000
18.2514 -8.7230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3948 -8.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9659 -9.9604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5370 -7.4854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1093 -9.5480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6804 -11.1980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9647 -8.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2501 -8.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6791 -8.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5357 -8.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3936 -8.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8213 -8.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1079 -8.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1069 -8.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9634 -10.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2490 -11.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9634 -9.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8226 -8.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2490 -12.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6779 -9.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3922 -8.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5344 -12.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9671 -8.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2526 -8.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6779 -8.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6817 -8.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5370 -13.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5370 -12.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5383 -8.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8226 -13.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5344 -13.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2514 -12.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3961 -8.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5370 -8.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8226 -14.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6804 -8.7230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.8238 -8.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9659 -8.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2514 -11.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1105 -8.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6804 -9.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1079 -14.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1093 -8.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8200 -13.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9659 -10.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8251 -8.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1079 -15.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5395 -8.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3936 -16.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5395 -7.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6791 -15.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5395 -5.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2540 -7.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5395 -5.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5357 -14.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2501 -14.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9647 -16.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8251 -4.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5357 -13.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2540 -6.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2501 -15.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8251 -3.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8213 -13.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1105 -3.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1069 -13.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
1 38 1 0 0 0 0
36 2 1 6 0 0 0
2 43 1 0 0 0 0
3 41 1 0 0 0 0
3 45 1 0 0 0 0
4 34 2 0 0 0 0
5 43 2 0 0 0 0
6 45 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 18 1 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 34 1 0 0 0 0
19 22 1 0 0 0 0
20 25 1 0 0 0 0
21 25 2 0 0 0 0
22 31 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
24 29 1 0 0 0 0
26 33 1 0 0 0 0
27 28 1 0 0 0 0
27 30 1 0 0 0 0
28 32 1 0 0 0 0
29 37 1 0 0 0 0
30 35 1 0 0 0 0
31 44 1 0 0 0 0
32 39 1 0 0 0 0
33 40 1 0 0 0 0
35 42 1 0 0 0 0
36 38 1 0 0 0 0
36 41 1 0 0 0 0
37 43 1 0 0 0 0
39 45 1 0 0 0 0
40 46 1 0 0 0 0
42 47 1 0 0 0 0
46 48 2 0 0 0 0
47 49 2 0 0 0 0
48 50 1 0 0 0 0
49 51 1 0 0 0 0
50 53 1 0 0 0 0
51 57 1 0 0 0 0
52 54 1 0 0 0 0
52 58 1 0 0 0 0
53 60 2 0 0 0 0
54 60 1 0 0 0 0
55 56 1 0 0 0 0
55 59 1 0 0 0 0
56 61 1 0 0 0 0
57 61 2 0 0 0 0
58 62 1 0 0 0 0
59 63 1 0 0 0 0
62 64 1 0 0 0 0
63 65 1 0 0 0 0
M END
> <DATABASE_ID>
CDB002459
> <DATABASE_NAME>
CDB
> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C59H104O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h17-18,20-21,25-28,30-31,56H,4-16,19,22-24,29,32-55H2,1-3H3/b20-17-,21-18-,28-25-,30-26-,31-27-/t56-/m1/s1
> <INCHI_KEY>
UHEJWASONFIROS-YPSHDQQVSA-N
> <FORMULA>
C59H104O6
> <MOLECULAR_WEIGHT>
909.4535
> <EXACT_MASS>
908.78329106
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
118.94413536524094
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (11Z)-icos-11-enoate
> <ALOGPS_LOGP>
10.81
> <JCHEM_LOGP>
20.671088721
> <ALOGPS_LOGS>
-8.19
> <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>
283.68129999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
53
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.91e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (11Z)-icos-11-enoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB002459
> <GENERIC_NAME>
TG(20:1(11Z)/18:2(9Z,12Z)/18:2(9Z,12Z))
$$$$