Mrv1652303302021402D
65 64 0 0 1 0 999 V2000
17.1775 -3.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7485 -5.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0341 -4.1526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8920 -4.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4631 -6.6275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3196 -2.9151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.3221 -3.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0367 -4.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6078 -4.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7511 -3.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8933 -3.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4656 -4.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1788 -4.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1801 -3.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4643 -3.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8946 -4.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7499 -4.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6091 -3.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8906 -10.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8906 -11.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6052 -9.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1762 -11.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6052 -9.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1762 -12.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0353 -3.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3235 -4.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3196 -8.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4617 -12.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3210 -4.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3196 -7.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4617 -13.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0380 -3.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7472 -14.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0341 -7.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6064 -3.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7526 -4.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7472 -4.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7472 -14.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0328 -3.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0341 -6.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4617 -3.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3182 -4.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1762 -4.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6039 -3.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8906 -3.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8920 -4.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4670 -3.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4631 -4.1526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8894 -4.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0328 -15.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7485 -6.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6052 -4.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4631 -4.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7460 -6.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0316 -6.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7460 -5.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7485 -3.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0316 -7.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4604 -4.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1748 -3.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3170 -7.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4604 -4.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3196 -3.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3170 -8.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6025 -9.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 46 1 0 0 0 0
48 1 1 6 0 0 0
2 51 1 0 0 0 0
2 53 1 0 0 0 0
3 57 1 0 0 0 0
3 63 1 0 0 0 0
4 46 2 0 0 0 0
5 51 2 0 0 0 0
6 63 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 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 25 1 0 0 0 0
18 26 1 0 0 0 0
19 20 1 0 0 0 0
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20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
26 32 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
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32 36 1 0 0 0 0
33 38 1 0 0 0 0
34 40 1 0 0 0 0
35 46 1 0 0 0 0
36 47 1 0 0 0 0
37 39 1 0 0 0 0
37 41 1 0 0 0 0
38 50 1 0 0 0 0
39 42 1 0 0 0 0
40 51 1 0 0 0 0
41 43 1 0 0 0 0
42 44 1 0 0 0 0
43 45 1 0 0 0 0
44 49 1 0 0 0 0
45 52 1 0 0 0 0
48 53 1 0 0 0 0
48 57 1 0 0 0 0
49 60 1 0 0 0 0
52 63 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
55 58 1 0 0 0 0
56 59 1 0 0 0 0
58 61 1 0 0 0 0
59 62 1 0 0 0 0
60 62 2 0 0 0 0
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64 65 1 0 0 0 0
M END
> <DATABASE_ID>
CDB002491
> <DATABASE_NAME>
CDB
> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C59H112O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h25,27,56H,4-24,26,28-55H2,1-3H3/b27-25-/t56-/m1/s1
> <INCHI_KEY>
XRKBRKZCVJSDIQ-VXVUXWGWSA-N
> <FORMULA>
C59H112O6
> <MOLECULAR_WEIGHT>
917.517
> <EXACT_MASS>
916.845891316
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
177
> <JCHEM_AVERAGE_POLARIZABILITY>
124.63578927213632
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-(icosanoyloxy)propyl (11Z)-icos-11-enoate
> <ALOGPS_LOGP>
10.71
> <JCHEM_LOGP>
22.118775347666663
> <ALOGPS_LOGS>
-7.92
> <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>
279.2149
> <JCHEM_ROTATABLE_BOND_COUNT>
57
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.10e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-(icosanoyloxy)propyl (11Z)-icos-11-enoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB002491
> <GENERIC_NAME>
TG(20:1(11Z)/20:0/16:0)
$$$$