Mrv1652303302020072D
63 62 0 0 0 0 999 V2000
0.8250 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7250 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1375 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7250 14.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9625 13.5749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3750 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9625 15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1375 15.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7250 15.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1375 16.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 15.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 17.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 17.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 17.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 17.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 18.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 19.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 20.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 20.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 20.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 20.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 20.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 20.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2000 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6125 13.5749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4375 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8500 14.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8500 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6750 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0875 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9125 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3250 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1500 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5625 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3875 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8000 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6250 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0375 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8625 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2750 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8625 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2750 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8625 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0375 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
7 6 1 4 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
33 32 1 4 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
36 35 1 4 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
39 38 1 4 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
21 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
54 53 1 4 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
57 56 1 4 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
60 59 1 4 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
M END
> <DATABASE_ID>
CDB001152
> <DATABASE_NAME>
CDB
> <SMILES>
CCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC(=O)CCCCCCCC=CCC=CCC=CCC
> <INCHI_IDENTIFIER>
InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-21,24-26,28-29,54H,4-6,9,12-15,18,22-23,27,30-53H2,1-3H3
> <INCHI_KEY>
XAPLGDBVXAOWFP-UHFFFAOYSA-N
> <FORMULA>
C57H96O6
> <MOLECULAR_WEIGHT>
877.3685
> <EXACT_MASS>
876.720690804
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
159
> <JCHEM_AVERAGE_POLARIZABILITY>
114.35925739185518
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(octadec-11-enoyloxy)-3-(octadeca-9,12,15-trienoyloxy)propyl octadeca-9,12,15-trienoate
> <ALOGPS_LOGP>
10.51
> <JCHEM_LOGP>
19.058108077666667
> <ALOGPS_LOGS>
-8.21
> <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>
276.7125
> <JCHEM_ROTATABLE_BOND_COUNT>
49
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.45e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(octadec-11-enoyloxy)-3-(octadeca-9,12,15-trienoyloxy)propyl octadeca-9,12,15-trienoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB001152
> <GENERIC_NAME>
TG(18:3(9Z,12Z,15Z)/18:1(11Z)/18:3(9Z,12Z,15Z))[iso3]
$$$$