Mrv1652303302021062D
70 69 0 0 1 0 999 V2000
17.1268 -9.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2747 11.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5341 7.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5842 -8.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8173 10.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2183 -7.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9940 10.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7233 7.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6757 -6.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5366 9.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0892 6.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4990 -7.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7133 9.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9125 6.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8649 -7.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2559 9.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2784 5.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6882 -7.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4326 9.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1018 5.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1456 -7.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9752 8.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4677 4.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9689 -7.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1519 8.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4263 -6.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6945 7.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2910 4.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0604 -5.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0604 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6569 3.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5178 -5.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6030 6.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4802 3.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1519 -4.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9689 5.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8461 3.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3286 -4.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5115 5.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6694 3.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9626 -3.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8774 4.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0353 2.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4200 -2.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4200 3.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8586 2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0541 -2.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7860 2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4138 0.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6030 0.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2371 0.7541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.2246 1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5115 -1.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3286 2.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7672 0.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3348 -1.4642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5053 2.2329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0479 1.5463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1456 -0.6719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6945 1.4407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4075 -8.4358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.0541 -8.5414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.3348 -7.9076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7860 9.3101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.2496 -6.5344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8712 7.9369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.3411 -5.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.6093 -3.6296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7797 0.0675 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 2 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 25 2 0 0 0 0
28 26 2 0 0 0 0
29 24 1 0 0 0 0
30 27 1 0 0 0 0
31 28 1 0 0 0 0
32 29 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 2 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
52 50 1 0 0 0 0
52 51 1 0 0 0 0
53 47 1 0 0 0 0
54 48 1 0 0 0 0
55 49 1 0 0 0 0
56 53 2 0 0 0 0
57 54 2 0 0 0 0
58 55 2 0 0 0 0
59 50 1 0 0 0 0
59 53 1 0 0 0 0
60 51 1 0 0 0 0
60 54 1 0 0 0 0
52 61 1 6 0 0 0
61 55 1 0 0 0 0
62 16 1 0 0 0 0
63 19 1 0 0 0 0
64 25 1 0 0 0 0
65 26 1 0 0 0 0
66 27 1 0 0 0 0
67 28 1 0 0 0 0
68 33 1 0 0 0 0
69 36 1 0 0 0 0
52 70 1 6 0 0 0
M END
> <DATABASE_ID>
CDB002007
> <DATABASE_NAME>
CDB
> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16,19,25-28,33,36,52H,4-15,17-18,20-24,29-32,34-35,37-51H2,1-3H3/b19-16-,27-25-,28-26-,36-33-/t52-/m1/s1
> <INCHI_KEY>
ZZYGNXBDVZTTTC-HPABRVSLSA-N
> <FORMULA>
C55H98O6
> <MOLECULAR_WEIGHT>
855.383
> <EXACT_MASS>
854.736340876
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
159
> <JCHEM_AVERAGE_POLARIZABILITY>
112.04771296041906
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
> <ALOGPS_LOGP>
10.77
> <JCHEM_LOGP>
19.254735717666666
> <ALOGPS_LOGS>
-8.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.565868619786542
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
264.16069999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
50
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.56e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB002007
> <GENERIC_NAME>
TG(18:3(6Z,9Z,12Z)/18:1(9Z)/16:0)
$$$$