Mrv0541 02241223052D
57 56 0 0 1 0 999 V2000
16.1502 -10.6348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.6712 -9.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0134 -9.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5343 -8.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7131 -8.6198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8765 -7.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3975 -7.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7396 -6.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2606 -5.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6028 -4.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1237 -4.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4659 -3.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9869 -2.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3290 -2.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1922 -0.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9715 -10.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3136 -9.8051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1348 -9.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6139 -10.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4770 -8.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2982 -8.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6404 -8.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4616 -8.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8037 -7.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6250 -7.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9671 -6.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7883 -6.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1305 -5.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9517 -5.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2939 -4.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1151 -4.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4573 -3.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2785 -3.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6206 -3.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4418 -3.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7840 -2.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6052 -2.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9474 -1.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7686 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1108 -0.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8081 -11.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9869 -11.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5078 -10.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6447 -12.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8235 -12.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4813 -13.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6601 -13.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3179 -13.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4967 -13.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1546 -14.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3334 -14.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9912 -15.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4702 -16.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2914 -16.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7705 -16.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5917 -16.7194 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
1 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
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
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
1 42 1 6 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 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 2 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 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033323
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCC
> <INCHI_IDENTIFIER>
InChI=1S/C51H96O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-28-30-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-29-20-17-14-11-8-5-2/h14,17,48H,4-13,15-16,18-47H2,1-3H3/b17-14-/t48-/m1/s1
> <INCHI_KEY>
YUCHMEGIUKCZRE-WZBLLWBYSA-N
> <FORMULA>
C51H96O6
> <MOLECULAR_WEIGHT>
805.3043
> <EXACT_MASS>
804.720690804
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
108.47501327522384
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-(dodecanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl docosanoate
> <ALOGPS_LOGP>
10.66
> <JCHEM_LOGP>
18.562226027666668
> <ALOGPS_LOGS>
-7.85
> <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>
242.40690000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
49
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.13e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(dodecanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl docosanoate
> <JCHEM_VEBER_RULE>
0
$$$$