Mrv0541 05061305442D
61 60 0 0 0 0 999 V2000
15.7080 14.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8622 -8.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6642 -5.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1654 13.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0389 -9.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7995 12.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5815 -8.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8534 -4.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2569 11.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7582 -8.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6767 -4.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8910 11.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3008 -7.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0426 -3.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3484 10.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4775 -7.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8659 -3.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9825 9.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0201 -7.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2319 -2.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4399 9.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1968 -7.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0552 -2.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2632 9.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7394 -6.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7206 8.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1053 -5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4211 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5439 8.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6479 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0013 7.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0138 -4.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2444 -1.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6354 7.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5564 -3.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6103 -1.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0928 6.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9223 -2.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4336 -1.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7268 5.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4649 -2.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7995 -0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1842 4.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6416 -2.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6228 -0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8183 4.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1842 -1.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9887 0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3672 2.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4587 0.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0013 1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2757 3.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5501 -0.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8121 0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0990 3.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3735 -0.7233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2694 -0.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9098 2.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0928 -0.0895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1780 1.2837 0.0000 O 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 2 0 0 0 0
20 17 2 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 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
30 27 1 0 0 0 0
31 28 1 0 0 0 0
32 30 1 0 0 0 0
33 31 1 0 0 0 0
34 29 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
52 50 1 0 0 0 0
52 51 1 0 0 0 0
53 47 1 0 0 0 0
54 48 1 0 0 0 0
55 49 1 0 0 0 0
56 53 2 0 0 0 0
57 54 2 0 0 0 0
58 55 2 0 0 0 0
59 50 1 0 0 0 0
59 53 1 0 0 0 0
60 51 1 0 0 0 0
60 54 1 0 0 0 0
61 52 1 0 0 0 0
61 55 1 0 0 0 0
M END
> <DATABASE_ID>
CHEM025112
> <DATABASE_NAME>
chemdb
> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\C\C=C\CCCCC)COC(=O)CCCCCCC\C=C\C\C=C\CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,52H,4-15,18,21-24,29-51H2,1-3H3/b19-16+,20-17+,27-25+,28-26+
> <INCHI_KEY>
KRVYYALDCAWYEF-OZBINYCYSA-N
> <FORMULA>
C55H98O6
> <MOLECULAR_WEIGHT>
855.363
> <EXACT_MASS>
854.736340868
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
111.14101488779227
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(hexadecanoyloxy)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (9E,12E)-octadeca-9,12-dienoate
> <ALOGPS_LOGP>
10.75
> <JCHEM_LOGP>
19.254735717666666
> <ALOGPS_LOGS>
-8.11
> <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>
6.68e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(hexadecanoyloxy)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (9E,12E)-octadeca-9,12-dienoate
> <JCHEM_VEBER_RULE>
0
> <NAME>
Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-hexadecanoate
> <CAS>
2190-16-1
$$$$