Mrv1652303302021562D
65 64 0 0 1 0 999 V2000
18.6150 -15.8419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.0205 -15.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2187 -14.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6242 -13.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8316 -14.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8224 -13.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2279 -12.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4261 -11.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8316 -11.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0297 -10.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4353 -9.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6334 -8.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0390 -8.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2371 -7.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6426 -7.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8408 -6.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2463 -5.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4445 -4.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8500 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0482 -3.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4076 -15.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6058 -14.8123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3984 -14.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9929 -15.1555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5966 -13.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3892 -13.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5874 -12.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3800 -12.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5782 -11.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3708 -11.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5690 -10.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3616 -10.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5598 -9.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3524 -9.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5506 -8.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3432 -8.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5414 -7.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3340 -7.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5321 -6.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3248 -6.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5229 -5.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3156 -5.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5137 -4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3064 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5045 -3.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4169 -16.6428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6242 -16.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0297 -16.2996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4261 -17.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6334 -17.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4353 -18.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6426 -18.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4445 -19.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6518 -19.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4537 -20.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6610 -20.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4629 -21.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0574 -22.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8500 -22.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4445 -22.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2371 -22.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8316 -23.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6242 -22.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2187 -23.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0113 -23.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
1 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
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25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
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35 36 1 0 0 0 0
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38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
1 46 1 6 0 0 0
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47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
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60 61 1 0 0 0 0
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62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033354
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C59H112O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h26,31,56H,4-25,27-30,32-55H2,1-3H3/b31-26-/t56-/m1/s1
> <INCHI_KEY>
IFLOLSWWIHPMFV-VOLVXKCUSA-N
> <FORMULA>
C59H112O6
> <MOLECULAR_WEIGHT>
917.517
> <EXACT_MASS>
916.845891316
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
177
> <JCHEM_AVERAGE_POLARIZABILITY>
125.37851334197731
> <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 docosanoate
> <ALOGPS_LOGP>
10.72
> <JCHEM_LOGP>
22.118775347666663
> <ALOGPS_LOGS>
-7.92
> <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>
279.2149
> <JCHEM_ROTATABLE_BOND_COUNT>
57
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.10e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl docosanoate
> <JCHEM_VEBER_RULE>
0
$$$$