Mrv1652303302019442D
61 60 0 0 0 0 999 V2000
26.2450 -11.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6875 6.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7742 5.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6815 -10.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5120 6.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.9496 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2935 -9.8535 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
30.5131 5.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7300 -9.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7245 5.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6886 5.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3420 -8.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1125 4.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2521 4.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7785 -7.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9371 4.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4276 4.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3905 -6.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3251 4.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9910 3.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8270 -6.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1496 4.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1665 3.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4390 -5.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5376 3.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8755 -4.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3621 3.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7300 2.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4875 -4.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7501 2.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9055 3.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6630 -4.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5747 2.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4690 2.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2750 -3.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9627 1.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6444 2.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4504 -3.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7872 1.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2079 1.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0624 -2.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1752 1.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3834 1.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2379 -2.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9997 1.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9469 0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8499 -1.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3878 0.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8613 0.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8128 -1.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4248 -0.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1224 1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0254 -1.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2123 0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7344 1.7394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5888 -2.5449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6488 1.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6859 0.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6374 -1.1168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6003 -0.3327 0.0000 O 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 1 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 1 0 0 0 0
29 24 1 0 0 0 0
27 30 1 4 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 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
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
61 52 1 0 0 0 0
61 55 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023646
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C55H104O6/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/h25,27,52H,4-24,26,28-51H2,1-3H3
> <INCHI_KEY>
NPCZZYKITFKRQZ-UHFFFAOYSA-N
> <FORMULA>
C55H104O6
> <MOLECULAR_WEIGHT>
861.4107
> <EXACT_MASS>
860.78329106
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
165
> <JCHEM_AVERAGE_POLARIZABILITY>
116.2619640698613
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl octadec-9-enoate
> <ALOGPS_LOGP>
10.71
> <JCHEM_LOGP>
20.34050068766667
> <ALOGPS_LOGS>
-7.89
> <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>
260.81089999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
53
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.10e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl octadec-9-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023646
> <GENERIC_NAME>
TG(16:0/18:0/18:1(9Z))[iso6]
$$$$