Mrv1652303302020362D
62 61 0 0 1 0 999 V2000
11.9625 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5500 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1375 -5.0013 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
10.7250 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3125 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9000 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0750 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6625 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8375 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4250 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6000 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1875 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3625 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 5.7158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 5.7158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 1.4289 0.0000 H 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 1 0 0 0 0
20 17 1 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 25 2 0 0 0 0
27 23 1 0 0 0 0
28 24 1 0 0 0 0
29 26 1 0 0 0 0
30 27 1 0 0 0 0
31 29 1 0 0 0 0
32 28 1 0 0 0 0
33 30 1 0 0 0 0
34 31 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
50 48 1 0 0 0 0
50 49 1 0 0 0 0
51 45 1 0 0 0 0
52 46 1 0 0 0 0
53 47 1 0 0 0 0
54 51 2 0 0 0 0
55 52 2 0 0 0 0
56 53 2 0 0 0 0
57 48 1 0 0 0 0
57 51 1 0 0 0 0
58 49 1 0 0 0 0
58 52 1 0 0 0 0
50 59 1 1 0 0 0
59 53 1 0 0 0 0
60 25 1 0 0 0 0
61 26 1 0 0 0 0
50 62 1 1 0 0 0
M END
> <DATABASE_ID>
BMDB0005360
> <DATABASE_NAME>
bmdb
> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h25-26,50H,4-24,27-49H2,1-3H3/b26-25-/t50-/m1/s1
> <INCHI_KEY>
YHMDGPZOSGBQRH-YYSBDVFPSA-N
> <FORMULA>
C53H100O6
> <MOLECULAR_WEIGHT>
833.3575
> <EXACT_MASS>
832.751990932
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
159
> <JCHEM_AVERAGE_POLARIZABILITY>
111.49084796027758
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2,3-bis(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate
> <ALOGPS_LOGP>
10.68
> <JCHEM_LOGP>
19.451363357666665
> <ALOGPS_LOGS>
-7.89
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366684
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
251.60890000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
51
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.09e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
triglyceride
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0005360
> <GENERIC_NAME>
TG(16:0/16:0/18:1(9Z))[iso3]
> <SYNONYMS>
1-palmitoyl-2-palmitoyl-3-oleoyl-glycerol; TAG(16:0/16:0/18:1); TAG(16:0/16:0/18:1n9); TAG(16:0/16:0/18:1w9); TAG(50:1); TG(16:0/16:0/18:1); TG(16:0/16:0/18:1n9); TG(16:0/16:0/18:1w9); TG(50:1); Tracylglycerol(16:0/16:0/18:1); Tracylglycerol(16:0/16:0/18:1n9); Tracylglycerol(16:0/16:0/18:1w9); Tracylglycerol(50:1); Triacylglycerol; Triglyceride
$$$$