Mrv0541 02231220262D
59 58 0 0 1 0 999 V2000
18.9659 -7.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8226 -7.4854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5370 -8.7230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6804 -8.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1079 -6.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2514 -9.9606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2501 -7.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5357 -7.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2490 -9.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9634 -9.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5383 -7.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9647 -7.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2526 -7.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8213 -7.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8238 -7.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1079 -12.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2490 -10.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9634 -8.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3936 -12.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1079 -11.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9671 -7.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6791 -7.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1093 -7.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3936 -13.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1069 -7.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5344 -11.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6779 -8.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8226 -10.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6817 -7.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3948 -7.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3936 -7.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6791 -13.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8226 -9.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5344 -12.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3922 -7.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6779 -7.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2514 -7.4854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.8251 -5.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5370 -7.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3961 -7.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5357 -14.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2514 -8.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8251 -5.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1105 -6.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6804 -7.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6791 -14.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8213 -14.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2501 -14.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1079 -7.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5370 -9.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5395 -4.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1105 -7.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1069 -14.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9647 -14.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8200 -12.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5395 -3.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3922 -14.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2540 -3.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6779 -14.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37 1 1 6 0 0 0
1 45 1 0 0 0 0
2 39 1 0 0 0 0
2 49 1 0 0 0 0
3 42 1 0 0 0 0
3 50 1 0 0 0 0
4 45 2 0 0 0 0
5 49 2 0 0 0 0
6 50 2 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 22 1 0 0 0 0
13 21 1 0 0 0 0
14 25 1 0 0 0 0
15 23 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 26 1 0 0 0 0
18 27 1 0 0 0 0
19 24 1 0 0 0 0
20 28 1 0 0 0 0
21 29 1 0 0 0 0
22 31 1 0 0 0 0
23 30 1 0 0 0 0
24 32 1 0 0 0 0
25 35 1 0 0 0 0
26 34 1 0 0 0 0
27 36 1 0 0 0 0
28 33 1 0 0 0 0
29 40 1 0 0 0 0
30 45 1 0 0 0 0
31 49 1 0 0 0 0
32 46 1 0 0 0 0
33 50 1 0 0 0 0
34 55 1 0 0 0 0
35 36 2 0 0 0 0
37 39 1 0 0 0 0
37 42 1 0 0 0 0
38 43 1 0 0 0 0
38 44 1 0 0 0 0
40 52 2 0 0 0 0
41 47 1 0 0 0 0
41 48 1 0 0 0 0
43 51 1 0 0 0 0
44 52 1 0 0 0 0
46 54 2 0 0 0 0
47 53 1 0 0 0 0
48 54 1 0 0 0 0
51 56 1 0 0 0 0
53 57 1 0 0 0 0
56 58 1 0 0 0 0
57 59 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01300
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C53H96O6/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/h20-21,23-26,50H,4-19,22,27-49H2,1-3H3/b23-20-,24-21-,26-25-/t50-/m1/s1
> <INCHI_KEY>
UFHNZOACKFBCOM-YXKNDSBASA-N
> <FORMULA>
C53H96O6
> <MOLECULAR_WEIGHT>
829.3257
> <EXACT_MASS>
828.720690804
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
108.76092168528089
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate
> <ALOGPS_LOGP>
10.71
> <JCHEM_LOGP>
18.727520044333332
> <ALOGPS_LOGS>
-8.13
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658679853667286
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
253.84210000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
49
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.18e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01300
> <GENERIC_NAME>
TG(16:1(9Z)/16:1(9Z)/18:1(9Z))
> <SYNONYMS>
1-palmitoleoyl-2-palmitoleoyl-3-oleoyl-glycerol; TAG(16:1/16:1/18:1); TAG(16:1n7/16:1n7/18:1n9); TAG(16:1w7/16:1w7/18:1w9); TAG(50:3); TG(16:1/16:1/18:1); TG(16:1n7/16:1n7/18:1n9); TG(16:1w7/16:1w7/18:1w9); TG(50:3); Tracylglycerol(16:1/16:1/18:1); Tracylglycerol(16:1n7/16:1n7/18:1n9); Tracylglycerol(16:1w7/16:1w7/18:1w9); Tracylglycerol(50:3); Triacylglycerol; triacylglycerols; Triglycerid; Triglyceride; triglycerides; Triglyzerid
$$$$