Mrv1652303302019462D
66 65 0 0 1 0 999 V2000
9.7086 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8585 11.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1388 -0.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4230 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8585 10.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8533 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1375 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.1440 10.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5677 -0.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.1440 9.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2822 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5664 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4295 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9967 -0.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2809 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4295 8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7112 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9954 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.7150 7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4256 -0.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7099 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.7150 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1401 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4243 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0006 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8546 -0.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1388 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8533 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2861 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8546 0.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5677 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5716 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2822 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5690 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8572 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9967 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5690 1.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.1427 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7112 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2835 1.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4282 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4256 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2835 2.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7137 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1401 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9980 3.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9993 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8546 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9980 3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2848 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5690 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7124 4.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1414 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7124 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4269 6.4302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
27.5703 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2835 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7124 5.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5703 7.6677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2835 7.6677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9980 5.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.8559 6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9980 6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.4269 5.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.4269 7.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
7 4 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
13 10 1 0 0 0 0
14 11 1 0 0 0 0
15 12 1 0 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
18 15 1 0 0 0 0
19 16 1 0 0 0 0
20 17 1 0 0 0 0
21 18 2 0 0 0 0
22 19 1 0 0 0 0
23 20 1 0 0 0 0
21 24 1 4 0 0 0
25 22 1 0 0 0 0
26 23 1 0 0 0 0
27 24 1 0 0 0 0
28 25 1 0 0 0 0
29 28 1 0 0 0 0
30 26 2 0 0 0 0
31 27 2 0 0 0 0
32 29 1 0 0 0 0
30 33 1 4 0 0 0
34 32 1 0 0 0 0
31 35 1 4 0 0 0
36 33 1 0 0 0 0
37 34 1 0 0 0 0
38 35 1 0 0 0 0
39 36 1 0 0 0 0
40 37 1 0 0 0 0
41 38 1 0 0 0 0
42 39 1 0 0 0 0
43 40 1 0 0 0 0
44 41 1 0 0 0 0
45 42 1 0 0 0 0
46 43 1 0 0 0 0
47 44 1 0 0 0 0
48 45 1 0 0 0 0
49 46 1 0 0 0 0
50 47 1 0 0 0 0
51 48 1 0 0 0 0
52 49 1 0 0 0 0
53 50 1 0 0 0 0
56 54 1 0 0 0 0
56 55 1 0 0 0 0
57 51 1 0 0 0 0
58 52 1 0 0 0 0
59 53 1 0 0 0 0
60 57 2 0 0 0 0
61 58 2 0 0 0 0
62 59 2 0 0 0 0
63 54 1 0 0 0 0
63 57 1 0 0 0 0
64 55 1 0 0 0 0
64 58 1 0 0 0 0
56 65 1 6 0 0 0
65 59 1 0 0 0 0
56 66 1 6 0 0 0
M END
> <DATABASE_ID>
CDB000843
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C59H108O6/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/h18,21,26-27,30-31,56H,4-17,19-20,22-25,28-29,32-55H2,1-3H3/t56-/m1/s1
> <INCHI_KEY>
ODTSMODPVGNVHB-LXXIDKMWSA-N
> <FORMULA>
C59H108O6
> <MOLECULAR_WEIGHT>
913.4852
> <EXACT_MASS>
912.814591188
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
173
> <JCHEM_AVERAGE_POLARIZABILITY>
122.00014908990477
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-(octadec-9-enoyloxy)-2-(octadeca-9,12-dienoyloxy)propyl icosanoate
> <ALOGPS_LOGP>
10.82
> <JCHEM_LOGP>
21.394932034333337
> <ALOGPS_LOGS>
-8.15
> <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>
281.4481
> <JCHEM_ROTATABLE_BOND_COUNT>
55
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.51e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(octadec-9-enoyloxy)-2-(octadeca-9,12-dienoyloxy)propyl icosanoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000843
> <GENERIC_NAME>
TG(18:1(9Z)/18:2(9Z,12Z)/20:0)[iso6]
$$$$