Mrv1652303302021072D
72 71 0 0 1 0 999 V2000
12.5529 -3.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2434 9.9967 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
12.9188 -3.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0667 9.9439 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
13.7421 -3.8409 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
10.7233 7.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1080 -4.5803 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
11.0892 6.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9313 -4.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6218 8.4123 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
15.2972 -5.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1644 7.7257 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
16.1205 -5.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3411 7.7785 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
16.5779 -4.7387 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
17.4012 -4.7915 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
17.8586 -4.1049 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
17.4927 -3.3655 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
17.9501 -2.6789 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
18.7734 -2.7317 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
19.1393 -3.4711 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
14.8398 -6.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.5303 6.9863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4865 -6.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.8837 7.0919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7672 -5.5309 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
18.6819 -4.1577 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
17.5842 -1.9395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2308 -2.0451 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 2 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 17 1 0 0 0 0
64 19 1 0 0 0 0
65 20 1 0 0 0 0
66 25 1 0 0 0 0
67 26 1 0 0 0 0
68 27 1 0 0 0 0
69 28 1 0 0 0 0
70 33 1 0 0 0 0
71 36 1 0 0 0 0
52 72 1 6 0 0 0
M END
> <DATABASE_ID>
CDB002031
> <DATABASE_NAME>
CDB
> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=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/C55H96O6/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/h16-17,19-20,25-28,33,36,52H,4-15,18,21-24,29-32,34-35,37-51H2,1-3H3/b19-16-,20-17-,27-25-,28-26-,36-33-/t52-/m1/s1
> <INCHI_KEY>
PWAOXOJAJJJACV-OZKNWNTQSA-N
> <FORMULA>
C55H96O6
> <MOLECULAR_WEIGHT>
853.367
> <EXACT_MASS>
852.720690811
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
157
> <JCHEM_AVERAGE_POLARIZABILITY>
110.28863716668533
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
> <ALOGPS_LOGP>
10.69
> <JCHEM_LOGP>
18.892814061000003
> <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>
265.27729999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
49
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.48e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB002031
> <GENERIC_NAME>
TG(18:3(6Z,9Z,12Z)/18:2(9Z,12Z)/16:0)
$$$$