Mrv1652305221921212D
64 63 0 0 1 0 999 V2000
-14.2164 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0769 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9322 -18.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5020 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3624 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2177 -18.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7875 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6479 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2177 -17.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0730 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9335 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5032 -17.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3586 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2190 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5032 -16.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6441 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5045 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7887 -16.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9296 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7900 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7887 -15.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2151 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0756 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0743 -14.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5007 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3611 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7862 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0717 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6466 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3573 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0743 -14.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6428 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9322 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3598 -13.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9283 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2177 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3598 -12.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2138 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5032 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6453 -12.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4994 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7887 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6453 -11.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7849 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0743 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9309 -11.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0704 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3598 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9309 -10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3560 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6453 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5019 -8.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7874 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5019 -7.8592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2164 -9.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6415 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9309 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5019 -10.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6415 -6.6217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9309 -8.6842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2164 -9.0967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0730 -7.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2164 -7.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7874 -8.2717 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 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 2 0 0 0 0
25 22 1 0 0 0 0
26 23 1 0 0 0 0
27 25 1 0 0 0 0
28 27 1 0 0 0 0
29 26 1 0 0 0 0
30 28 1 0 0 0 0
24 31 1 4 0 0 0
32 30 1 0 0 0 0
33 29 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
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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
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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>
FDB023698
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
> <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/h21,24,54H,4-20,22-23,25-53H2,1-3H3/t54-/m1/s1
> <INCHI_KEY>
UTGDZOIOODXGAH-AXAMJWTMSA-N
> <FORMULA>
C57H108O6
> <MOLECULAR_WEIGHT>
889.4638
> <EXACT_MASS>
888.814591188
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
120.6078242026817
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-(hexadec-9-enoyloxy)-2-(octadecanoyloxy)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>
-6.565867985366684
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
270.01289999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
55
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.09e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(hexadec-9-enoyloxy)-2-(octadecanoyloxy)propyl icosanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023698
> <GENERIC_NAME>
TG(16:1(9Z)/18:0/20:0)[iso6]
$$$$