Mrv1652303302020372D
63 62 0 0 1 0 999 V2000
16.2876 -8.0423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8586 -9.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1440 -8.4547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0020 -9.2798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5730 -10.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4295 -7.2173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7178 -8.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4324 -8.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0006 -15.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2861 -15.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0033 -8.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1468 -8.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0006 -14.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2861 -16.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2888 -8.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8612 -8.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7152 -14.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5716 -17.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5744 -8.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5758 -8.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5716 -17.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7152 -13.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8600 -8.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2902 -8.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8572 -18.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4295 -12.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1453 -8.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0047 -8.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8572 -19.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4295 -12.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4310 -8.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7192 -8.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1428 -19.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1440 -11.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7164 -8.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4338 -8.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1428 -20.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1440 -10.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0020 -8.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1482 -8.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4283 -20.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5730 -8.4547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8586 -10.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5716 -8.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8572 -8.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5730 -9.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2861 -8.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5704 -10.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2848 -10.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1428 -8.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0006 -8.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5704 -11.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2848 -9.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8586 -8.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4283 -8.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8558 -12.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9992 -9.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7152 -8.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7137 -8.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8558 -12.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9992 -8.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4295 -8.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1413 -13.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
42 1 1 6 0 0 0
2 43 1 0 0 0 0
2 46 1 0 0 0 0
3 54 1 0 0 0 0
3 62 1 0 0 0 0
4 39 2 0 0 0 0
5 43 2 0 0 0 0
6 62 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
17 22 1 0 0 0 0
18 21 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
28 32 1 0 0 0 0
29 33 1 0 0 0 0
30 34 1 0 0 0 0
31 35 1 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
34 38 1 0 0 0 0
35 39 1 0 0 0 0
36 40 1 0 0 0 0
37 41 1 0 0 0 0
38 43 1 0 0 0 0
42 46 1 0 0 0 0
42 54 1 0 0 0 0
44 45 1 0 0 0 0
44 47 1 0 0 0 0
45 50 1 0 0 0 0
47 51 1 0 0 0 0
48 49 1 0 0 0 0
48 52 1 0 0 0 0
49 53 1 0 0 0 0
50 55 1 0 0 0 0
51 58 1 0 0 0 0
52 56 1 0 0 0 0
53 57 1 0 0 0 0
55 59 1 0 0 0 0
56 60 1 0 0 0 0
57 61 1 0 0 0 0
58 62 1 0 0 0 0
59 61 2 0 0 0 0
60 63 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01312
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,28,54H,4-24,26-27,29-53H2,1-3H3/b28-25-/t54-/m0/s1
> <INCHI_KEY>
YFFIQXNTTVSKJC-NZEOUKRFSA-N
> <FORMULA>
C57H108O6
> <MOLECULAR_WEIGHT>
889.4638
> <EXACT_MASS>
888.814591188
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
120.40854898038937
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2,3-bis(octadecanoyloxy)propyl (9Z)-octadec-9-enoate
> <ALOGPS_LOGP>
10.73
> <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>
-6.565867985366684
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
270.0129
> <JCHEM_ROTATABLE_BOND_COUNT>
55
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.09e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(octadecanoyloxy)propyl (9Z)-octadec-9-enoate
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01312
> <GENERIC_NAME>
TG(18:0/18:0/18:1(9Z))
> <SYNONYMS>
1-stearoyl-2-stearoyl-3-oleoyl-glycerol; TAG(18:0/18:0/18:1); TAG(18:0/18:0/18:1n9); TAG(18:0/18:0/18:1w9); TAG(54:1); TG(18:0/18:0/18:1); TG(18:0/18:0/18:1n9); TG(18:0/18:0/18:1w9); TG(54:1); Tracylglycerol(18:0/18:0/18:1); Tracylglycerol(18:0/18:0/18:1n9); Tracylglycerol(18:0/18:0/18:1w9); Tracylglycerol(54:1); Triacylglycerol; triacylglycerols; Triglycerid; Triglyceride; triglycerides; Triglyzerid
$$$$