Mrv1652303302021262D
63 62 0 0 1 0 999 V2000
18.5856 -9.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3000 -11.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7290 -9.5288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8712 -8.7038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0147 -12.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4435 -10.7663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4409 -9.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7264 -9.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1555 -9.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0120 -9.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2975 -9.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8699 -9.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5831 -9.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5843 -9.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8685 -9.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2988 -9.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1542 -9.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0134 -9.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4422 -16.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4422 -16.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7277 -17.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1566 -15.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7277 -18.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1566 -14.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4396 -9.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7277 -9.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0134 -18.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8712 -14.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0134 -19.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8712 -13.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7252 -9.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4422 -9.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2988 -19.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5856 -13.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0107 -9.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1566 -9.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2988 -20.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5856 -12.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2963 -9.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8712 -9.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3014 -9.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5843 -21.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0157 -9.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5869 -9.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0147 -9.9412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.3000 -12.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7303 -9.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8724 -9.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5882 -7.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3026 -7.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3000 -9.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0147 -10.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5882 -8.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3026 -6.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4447 -9.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1579 -9.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8737 -8.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0170 -5.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1592 -9.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4435 -9.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8737 -9.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0170 -4.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7315 -4.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 40 1 0 0 0 0
1 51 1 0 0 0 0
2 46 1 0 0 0 0
2 52 1 0 0 0 0
45 3 1 6 0 0 0
3 60 1 0 0 0 0
4 40 2 0 0 0 0
5 46 2 0 0 0 0
6 60 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 25 1 0 0 0 0
18 26 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 31 1 0 0 0 0
26 32 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 33 1 0 0 0 0
30 34 1 0 0 0 0
31 35 1 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
34 38 1 0 0 0 0
35 39 1 0 0 0 0
36 40 1 0 0 0 0
37 42 1 0 0 0 0
38 46 1 0 0 0 0
41 43 1 0 0 0 0
41 44 1 0 0 0 0
43 47 1 0 0 0 0
44 48 1 0 0 0 0
45 51 1 0 0 0 0
45 52 1 0 0 0 0
47 55 1 0 0 0 0
48 56 1 0 0 0 0
49 50 1 0 0 0 0
49 53 1 0 0 0 0
50 54 1 0 0 0 0
53 57 1 0 0 0 0
54 58 1 0 0 0 0
55 59 1 0 0 0 0
56 60 1 0 0 0 0
57 61 1 0 0 0 0
58 62 1 0 0 0 0
59 61 2 0 0 0 0
62 63 1 0 0 0 0
M END
> <DATABASE_ID>
FDB094730
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h26,29,54H,4-25,27-28,30-53H2,1-3H3/b29-26-/t54-/m1/s1
> <INCHI_KEY>
YWKYRFUPKVVPAH-CZTCNMGMSA-N
> <FORMULA>
C57H108O6
> <MOLECULAR_WEIGHT>
889.4638
> <EXACT_MASS>
888.814591188
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
120.77723684691671
> <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 icosanoate
> <ALOGPS_LOGP>
10.74
> <JCHEM_LOGP>
21.229638017666666
> <ALOGPS_LOGS>
-7.91
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366683
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
270.0129
> <JCHEM_ROTATABLE_BOND_COUNT>
55
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.09e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl icosanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB094730
> <GENERIC_NAME>
TG(20:0/18:1(9Z)/16:0)
$$$$