Mrv0541 02231220222D
57 56 0 0 1 0 999 V2000
14.9439 -9.9276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3727 -8.2776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2294 -8.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6583 -11.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0873 -9.5150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5149 -7.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0860 -15.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0860 -14.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3715 -16.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8004 -14.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3715 -16.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8004 -13.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6570 -17.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5149 -13.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6570 -18.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5149 -12.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9427 -18.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2294 -11.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9427 -19.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2294 -11.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9451 -8.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2282 -19.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2307 -8.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6596 -8.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6570 -8.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9427 -8.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3715 -8.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9439 -10.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5162 -8.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3740 -8.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2282 -8.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0860 -8.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6583 -8.6900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.8017 -8.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0886 -8.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6583 -9.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5135 -8.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8004 -8.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9439 -8.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0873 -8.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2320 -7.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8030 -8.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3704 -9.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2320 -6.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5174 -7.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7992 -8.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3704 -10.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0847 -9.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5149 -8.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9465 -5.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5174 -8.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6557 -11.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0847 -8.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9465 -4.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6557 -11.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6608 -4.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9412 -12.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 36 1 0 0 0 0
33 2 1 6 0 0 0
2 40 1 0 0 0 0
3 39 1 0 0 0 0
3 49 1 0 0 0 0
4 28 2 0 0 0 0
5 40 2 0 0 0 0
6 49 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 19 1 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
20 28 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
26 31 1 0 0 0 0
27 32 1 0 0 0 0
29 34 1 0 0 0 0
30 35 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 36 1 0 0 0 0
33 39 1 0 0 0 0
34 40 1 0 0 0 0
35 42 1 0 0 0 0
37 46 1 0 0 0 0
38 49 1 0 0 0 0
41 44 1 0 0 0 0
41 45 1 0 0 0 0
42 51 2 0 0 0 0
43 47 1 0 0 0 0
43 48 1 0 0 0 0
44 50 1 0 0 0 0
45 51 1 0 0 0 0
46 53 2 0 0 0 0
47 52 1 0 0 0 0
48 53 1 0 0 0 0
50 54 1 0 0 0 0
52 55 1 0 0 0 0
54 56 1 0 0 0 0
55 57 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01286
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19,21-22,24,48H,4-18,20,23,25-47H2,1-3H3/b22-19-,24-21-/t48-/m0/s1
> <INCHI_KEY>
RUOVJPPUXXFZPC-YZEIBMOJSA-N
> <FORMULA>
C51H94O6
> <MOLECULAR_WEIGHT>
803.2885
> <EXACT_MASS>
802.70504074
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
106.30931675251216
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propan-2-yl (9Z)-hexadec-9-enoate
> <ALOGPS_LOGP>
10.67
> <JCHEM_LOGP>
18.200304371
> <ALOGPS_LOGS>
-8.03
> <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>
243.52350000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
48
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.52e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propan-2-yl (9Z)-hexadec-9-enoate
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01286
> <GENERIC_NAME>
TG(16:0/16:1(9Z)/16:1(9Z))
> <SYNONYMS>
1-palmitoyl-2-palmitoleoyl-3-palmitoleoyl-glycerol; TAG(16:0/16:1/16:1); TAG(16:0/16:1n7/16:1n7); TAG(16:0/16:1w7/16:1w7); TAG(48:2); TG(16:0/16:1/16:1); TG(16:0/16:1n7/16:1n7); TG(16:0/16:1w7/16:1w7); TG(48:2); Tracylglycerol(16:0/16:1/16:1); Tracylglycerol(16:0/16:1n7/16:1n7); Tracylglycerol(16:0/16:1w7/16:1w7); Tracylglycerol(48:2); Triacylglycerol; triacylglycerols; Triglycerid; Triglyceride; triglycerides; Triglyzerid
$$$$