Mrv0541 02231220262D
61 60 0 0 1 0 999 V2000
18.6087 -8.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4653 -8.7232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1799 -9.9606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3232 -9.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7508 -7.4856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8943 -11.1982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1811 -8.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8956 -8.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8929 -8.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4666 -8.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1784 -8.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4680 -6.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1824 -5.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6100 -8.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8917 -11.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6060 -10.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6074 -8.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4639 -8.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4680 -7.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1824 -5.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7508 -13.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8917 -12.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6060 -9.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7523 -8.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0363 -13.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7508 -12.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3219 -8.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3245 -8.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7495 -8.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0363 -14.4983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7535 -7.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8971 -4.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1771 -12.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3205 -9.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4653 -12.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0377 -8.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0363 -8.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3219 -14.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0391 -8.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7535 -8.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8971 -3.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4653 -11.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1771 -13.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0350 -8.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3205 -8.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8943 -8.7232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.3232 -8.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1799 -8.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8943 -9.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1784 -16.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3219 -15.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4639 -15.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8929 -15.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7508 -8.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1799 -10.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7495 -16.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6114 -3.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4626 -13.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6074 -16.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0350 -15.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3205 -16.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46 1 1 6 0 0 0
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2 48 1 0 0 0 0
2 54 1 0 0 0 0
3 49 1 0 0 0 0
3 55 1 0 0 0 0
4 47 2 0 0 0 0
5 54 2 0 0 0 0
6 55 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
10 24 1 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
13 20 1 0 0 0 0
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15 16 1 0 0 0 0
15 22 1 0 0 0 0
16 23 1 0 0 0 0
17 27 1 0 0 0 0
18 29 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
24 36 1 0 0 0 0
25 30 1 0 0 0 0
26 35 1 0 0 0 0
27 37 1 0 0 0 0
28 39 1 0 0 0 0
29 44 1 0 0 0 0
30 38 1 0 0 0 0
31 40 1 0 0 0 0
32 41 1 0 0 0 0
33 43 1 0 0 0 0
34 45 1 0 0 0 0
35 42 1 0 0 0 0
36 47 1 0 0 0 0
37 54 1 0 0 0 0
38 51 1 0 0 0 0
39 40 2 0 0 0 0
41 57 1 0 0 0 0
42 55 1 0 0 0 0
43 58 1 0 0 0 0
44 45 2 0 0 0 0
46 48 1 0 0 0 0
46 49 1 0 0 0 0
50 52 1 0 0 0 0
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60 61 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01307
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h21,24-28,52H,4-20,22-23,29-51H2,1-3H3/b24-21-,27-25-,28-26-/t52-/m1/s1
> <INCHI_KEY>
YBWITEZBUYUNFC-GUIYCBLGSA-N
> <FORMULA>
C55H100O6
> <MOLECULAR_WEIGHT>
857.3789
> <EXACT_MASS>
856.751990932
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
112.76357457903464
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate
> <ALOGPS_LOGP>
10.75
> <JCHEM_LOGP>
19.616657374333336
> <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>
263.04410000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
51
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.41e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01307
> <GENERIC_NAME>
TG(16:1(9Z)/18:1(9Z)/18:1(9Z))
> <SYNONYMS>
1-palmitoleoyl-2-oleoyl-3-oleoyl-glycerol; TAG(16:1/18:1/18:1); TAG(16:1n7/18:1n9/18:1n9); TAG(16:1w7/18:1w9/18:1w9); TAG(52:3); TG(16:1/18:1/18:1); TG(16:1n7/18:1n9/18:1n9); TG(16:1w7/18:1w9/18:1w9); TG(52:3); Tracylglycerol(16:1/18:1/18:1); Tracylglycerol(16:1n7/18:1n9/18:1n9); Tracylglycerol(16:1w7/18:1w9/18:1w9); Tracylglycerol(52:3); Triacylglycerol; triacylglycerols; Triglycerid; Triglyceride; triglycerides; Triglyzerid
$$$$