Mrv1652303302021362D
63 62 0 0 1 0 999 V2000
15.9535 -11.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3824 -9.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2389 -9.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6680 -12.2924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5246 -8.5800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0969 -10.6426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0956 -16.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0956 -16.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3811 -17.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8101 -15.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3811 -18.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8101 -14.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6667 -18.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5246 -14.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6667 -19.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5246 -13.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9522 -19.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2389 -13.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9522 -9.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2378 -9.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6667 -9.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9522 -20.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5232 -9.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2389 -12.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3811 -9.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8089 -9.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0956 -9.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0944 -9.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9548 -9.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2378 -20.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9509 -11.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6692 -9.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2366 -12.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2403 -9.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9509 -11.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8101 -9.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9535 -11.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3837 -9.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2366 -13.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2416 -7.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9559 -6.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5259 -9.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6654 -10.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2416 -8.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9559 -6.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6680 -9.8174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3797 -9.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5220 -13.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0981 -9.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5271 -8.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6680 -10.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8113 -9.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6705 -5.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6654 -9.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9535 -9.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5246 -9.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5220 -14.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8127 -9.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5271 -9.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6705 -4.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0969 -9.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8075 -14.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3850 -4.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
1 51 1 0 0 0 0
46 2 1 6 0 0 0
2 61 1 0 0 0 0
3 55 1 0 0 0 0
3 56 1 0 0 0 0
4 37 2 0 0 0 0
5 56 2 0 0 0 0
6 61 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 22 1 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
21 25 1 0 0 0 0
22 30 1 0 0 0 0
23 26 1 0 0 0 0
24 37 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 36 1 0 0 0 0
28 47 1 0 0 0 0
29 32 1 0 0 0 0
29 34 1 0 0 0 0
31 33 1 0 0 0 0
31 35 1 0 0 0 0
32 38 1 0 0 0 0
33 39 1 0 0 0 0
34 42 1 0 0 0 0
35 43 1 0 0 0 0
36 56 1 0 0 0 0
38 49 1 0 0 0 0
39 48 1 0 0 0 0
40 41 1 0 0 0 0
40 44 1 0 0 0 0
41 45 1 0 0 0 0
42 52 1 0 0 0 0
43 54 1 0 0 0 0
44 50 1 0 0 0 0
45 53 1 0 0 0 0
46 51 1 0 0 0 0
46 55 1 0 0 0 0
47 54 2 0 0 0 0
48 57 1 0 0 0 0
49 58 1 0 0 0 0
50 59 1 0 0 0 0
52 61 1 0 0 0 0
53 60 1 0 0 0 0
57 62 1 0 0 0 0
58 59 2 0 0 0 0
60 63 1 0 0 0 0
M END
> <DATABASE_ID>
BMDB0005383
> <DATABASE_NAME>
bmdb
> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C57H106O6/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/h25-27,29,54H,4-24,28,30-53H2,1-3H3/b27-25-,29-26-/t54-/m1/s1
> <INCHI_KEY>
FPUBLSPUCGHELU-AWEKCPRFSA-N
> <FORMULA>
C57H106O6
> <MOLECULAR_WEIGHT>
887.4479
> <EXACT_MASS>
886.798941124
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
118.89123840930972
> <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 (11Z)-icos-11-enoate
> <ALOGPS_LOGP>
10.74
> <JCHEM_LOGP>
20.867716361000003
> <ALOGPS_LOGS>
-8.07
> <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>
271.1295
> <JCHEM_ROTATABLE_BOND_COUNT>
54
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.52e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (11Z)-icos-11-enoate
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0005383
> <GENERIC_NAME>
TG(16:0/18:1(9Z)/20:1(11Z))[iso6]
> <SYNONYMS>
1-palmitoyl-2-oleoyl-3-eicosenoyl-glycerol; TAG(16:0/18:1/20:1); TAG(16:0/18:1n9/20:1n9); TAG(16:0/18:1w9/20:1w9); TAG(54:2); TG(16:0/18:1/20:1); TG(16:0/18:1n9/20:1n9); TG(16:0/18:1w9/20:1w9); TG(54:2); Tracylglycerol(16:0/18:1/20:1); Tracylglycerol(16:0/18:1n9/20:1n9); Tracylglycerol(16:0/18:1w9/20:1w9); Tracylglycerol(54:2); Triacylglycerol; Triglyceride
$$$$