Mrv0541 02241223052D
63 62 0 0 1 0 999 V2000
17.2804 -13.3039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7403 -12.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0104 -11.9007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4703 -11.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6601 -11.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7403 -10.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2002 -9.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4703 -9.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9302 -8.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2002 -7.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6601 -7.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9302 -6.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3901 -5.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6601 -4.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1200 -4.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3901 -3.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1200 -2.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0905 -13.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3606 -12.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1707 -12.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7108 -12.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4408 -11.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2509 -11.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5209 -10.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3311 -10.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6011 -9.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4112 -9.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6813 -8.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4914 -8.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7615 -7.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5716 -7.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8417 -6.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6518 -6.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9218 -5.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7320 -5.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0020 -4.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8121 -4.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0822 -3.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8923 -3.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1624 -3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9725 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2425 -2.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0104 -14.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2002 -14.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6601 -13.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9302 -15.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1200 -15.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8500 -15.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0399 -16.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7698 -16.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9597 -17.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6896 -17.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8795 -17.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6095 -18.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1496 -19.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9597 -19.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4998 -19.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3099 -19.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8500 -20.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6601 -20.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2002 -20.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0104 -20.6317 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
1 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 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
41 42 1 0 0 0 0
42 43 1 0 0 0 0
1 44 1 6 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 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 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033339
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h25,30,54H,4-24,26-29,31-53H2,1-3H3/b30-25-/t54-/m1/s1
> <INCHI_KEY>
SCJKAJUAZPTDRO-RGRWSSGASA-N
> <FORMULA>
C57H108O6
> <MOLECULAR_WEIGHT>
889.4638
> <EXACT_MASS>
888.814591188
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
121.10985469803725
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(tetradecanoyloxy)propyl docosanoate
> <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>
1.08e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(tetradecanoyloxy)propyl docosanoate
> <JCHEM_VEBER_RULE>
0
$$$$