Mrv1652303302019452D
68 67 0 0 1 0 999 V2000
29.9735 -12.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9223 7.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4855 6.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4076 -11.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7469 7.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6609 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0169 -10.5839 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
34.2268 5.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4510 -9.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9621 6.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4022 5.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0603 -9.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3527 5.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9682 5.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4944 -8.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1773 5.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1436 5.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1037 -7.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5680 4.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7096 4.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5378 -7.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3926 4.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8850 4.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1471 -6.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7832 4.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4510 3.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5812 -5.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6078 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1905 -4.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9984 3.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6263 3.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3659 -4.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8230 3.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1923 3.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9753 -4.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2136 2.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3677 3.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1507 -4.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0383 2.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9337 2.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7601 -3.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4289 1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1091 2.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9355 -3.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2535 1.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6751 1.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5449 -2.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6441 1.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8504 1.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7202 -2.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4687 1.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4164 0.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3296 -1.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8593 0.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3332 0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2898 -1.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8992 -0.3604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.5918 1.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5050 -1.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6839 0.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2012 1.7445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.0710 -2.5404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1180 1.0930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1578 0.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1144 -1.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0746 -0.3353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7238 -0.3854 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 1 0 0 0 0
22 19 1 0 0 0 0
23 20 1 0 0 0 0
24 21 1 0 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 2 0 0 0 0
29 26 1 0 0 0 0
28 30 1 4 0 0 0
31 29 1 0 0 0 0
32 27 1 0 0 0 0
33 30 1 0 0 0 0
34 31 1 0 0 0 0
35 32 1 0 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
54 51 1 0 0 0 0
55 52 1 0 0 0 0
58 56 1 0 0 0 0
58 57 1 0 0 0 0
59 53 1 0 0 0 0
60 54 1 0 0 0 0
61 55 1 0 0 0 0
62 59 2 0 0 0 0
63 60 2 0 0 0 0
64 61 2 0 0 0 0
65 56 1 0 0 0 0
65 59 1 0 0 0 0
66 57 1 0 0 0 0
66 60 1 0 0 0 0
58 67 1 1 0 0 0
67 61 1 0 0 0 0
58 68 1 1 0 0 0
M END
> <DATABASE_ID>
CDB000826
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C61H116O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h25,28,58H,4-24,26-27,29-57H2,1-3H3/t58-/m1/s1
> <INCHI_KEY>
IEHYPXAMXPJCDQ-QPUWJJAWSA-N
> <FORMULA>
C61H116O6
> <MOLECULAR_WEIGHT>
945.5701
> <EXACT_MASS>
944.877191444
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
183
> <JCHEM_AVERAGE_POLARIZABILITY>
129.25685645190015
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-(icosanoyloxy)-3-(octadecanoyloxy)propyl icos-11-enoate
> <ALOGPS_LOGP>
10.71
> <JCHEM_LOGP>
23.007912677666667
> <ALOGPS_LOGS>
-7.93
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
288.41689999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
59
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.10e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(icosanoyloxy)-3-(octadecanoyloxy)propyl icos-11-enoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000826
> <GENERIC_NAME>
TG(18:0/20:0/20:1(11Z))[iso6]
$$$$