Mrv1652303302019452D
62 61 0 0 1 0 999 V2000
11.5085 -3.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0182 0.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4585 -5.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0053 -4.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5149 1.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6407 -5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1875 -4.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6972 1.4271 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
9.6843 -4.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1939 2.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3197 -5.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8665 -4.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3761 1.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8165 -4.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3633 -5.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8729 2.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9987 -4.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5455 -5.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0551 2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4955 -3.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0422 -5.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5519 3.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6777 -4.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2245 -5.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7341 3.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9099 -5.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4196 2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1744 -3.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0922 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6018 2.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3567 -3.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7776 -4.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2873 1.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8534 -2.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9599 -4.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4695 1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0357 -2.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6453 -3.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1550 0.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5324 -2.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8276 -3.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3372 0.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7146 -2.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5130 -2.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8340 1.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2114 -1.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6953 -2.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0162 0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0726 -1.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2484 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5693 -0.6431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3936 -1.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3807 -1.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7017 0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0791 -2.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8840 -0.9699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2049 -0.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8904 -1.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5630 -1.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8839 0.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2548 -1.4058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
19 22 1 4 0 0 0
20 23 1 4 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
27 30 1 4 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
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48 45 1 0 0 0 0
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58 55 2 0 0 0 0
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60 51 1 0 0 0 0
60 54 1 0 0 0 0
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61 55 1 0 0 0 0
52 62 1 6 0 0 0
M END
> <DATABASE_ID>
FDB023669
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C55H98O6/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/h16-17,19-20,25-28,52H,4-15,18,21-24,29-51H2,1-3H3/t52-/m1/s1
> <INCHI_KEY>
LXAWUIOWWNQCQA-OIVUAWODSA-N
> <FORMULA>
C55H98O6
> <MOLECULAR_WEIGHT>
855.363
> <EXACT_MASS>
854.736340868
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
159
> <JCHEM_AVERAGE_POLARIZABILITY>
111.11643631863981
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-1-(hexadecanoyloxy)-3-(octadeca-9,12-dienoyloxy)propan-2-yl octadeca-9,12-dienoate
> <ALOGPS_LOGP>
10.75
> <JCHEM_LOGP>
19.254735717666666
> <ALOGPS_LOGS>
-8.10
> <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>
264.16069999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
50
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.82e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(hexadecanoyloxy)-3-(octadeca-9,12-dienoyloxy)propan-2-yl octadeca-9,12-dienoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023669
> <GENERIC_NAME>
TG(16:0/18:2(9Z,12Z)/18:2(9Z,12Z))[iso3]
$$$$