Mrv1652303302019452D
64 63 0 0 1 0 999 V2000
11.9625 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7875 -6.4302 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
11.1375 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3750 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7250 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5500 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1375 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3125 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9000 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0750 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6625 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8375 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4250 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6000 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1875 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3625 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 1.4289 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
19 22 1 4 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
30 27 1 0 0 0 0
28 31 1 4 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 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
54 52 1 0 0 0 0
54 53 1 0 0 0 0
55 49 1 0 0 0 0
56 50 1 0 0 0 0
57 51 1 0 0 0 0
58 55 2 0 0 0 0
59 56 2 0 0 0 0
60 57 2 0 0 0 0
61 52 1 0 0 0 0
61 55 1 0 0 0 0
62 53 1 0 0 0 0
62 56 1 0 0 0 0
54 63 1 1 0 0 0
63 57 1 0 0 0 0
54 64 1 1 0 0 0
M END
> <DATABASE_ID>
FDB023675
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C57H106O6/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/h16,19,25,28,54H,4-15,17-18,20-24,26-27,29-53H2,1-3H3/t54-/m0/s1
> <INCHI_KEY>
ABFJWRKPWCFTQP-XSMLMOGHSA-N
> <FORMULA>
C57H106O6
> <MOLECULAR_WEIGHT>
887.4479
> <EXACT_MASS>
886.798941124
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
118.42767461790886
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2,3-bis(octadecanoyloxy)propyl octadeca-9,12-dienoate
> <ALOGPS_LOGP>
10.77
> <JCHEM_LOGP>
20.867716361000003
> <ALOGPS_LOGS>
-8.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366684
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
271.12949999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
54
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.92e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(octadecanoyloxy)propyl octadeca-9,12-dienoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023675
> <GENERIC_NAME>
TG(18:0/18:0/18:2(9Z,12Z))[iso3]
$$$$