Mrv1652303302020382D
63 62 0 0 1 0 999 V2000
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18.9610 -9.0888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8176 -9.5012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2466 -11.9762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6755 -10.3262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1031 -8.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9597 -16.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6742 -16.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9597 -17.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6742 -15.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2453 -18.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3887 -15.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2453 -18.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3887 -14.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5307 -19.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1031 -14.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5307 -20.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1031 -13.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8163 -20.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8176 -12.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8163 -21.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8176 -11.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1019 -21.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5334 -9.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5321 -11.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2479 -9.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8188 -9.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2453 -9.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5307 -9.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9623 -9.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9597 -9.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8202 -7.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5346 -6.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2441 -11.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9584 -11.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1045 -9.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8163 -9.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8202 -7.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5346 -5.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2441 -12.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9584 -10.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6742 -9.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6767 -9.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2466 -9.5012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1019 -9.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1058 -8.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2492 -5.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5296 -13.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6729 -10.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2466 -10.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3899 -9.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3887 -9.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5321 -9.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3912 -9.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1058 -9.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2492 -4.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3874 -9.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5296 -14.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6729 -9.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6755 -9.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1031 -9.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9635 -4.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8150 -14.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 50 1 0 0 0 0
44 2 1 6 0 0 0
2 60 1 0 0 0 0
3 53 1 0 0 0 0
3 61 1 0 0 0 0
4 25 2 0 0 0 0
5 60 2 0 0 0 0
6 61 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 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
26 30 1 0 0 0 0
27 36 1 0 0 0 0
28 29 1 0 0 0 0
28 31 1 0 0 0 0
29 37 1 0 0 0 0
30 43 1 0 0 0 0
31 42 1 0 0 0 0
32 33 1 0 0 0 0
32 38 1 0 0 0 0
33 39 1 0 0 0 0
34 35 1 0 0 0 0
34 40 1 0 0 0 0
35 41 1 0 0 0 0
36 51 1 0 0 0 0
37 45 1 0 0 0 0
38 46 1 0 0 0 0
39 47 1 0 0 0 0
40 48 1 0 0 0 0
41 49 1 0 0 0 0
42 52 1 0 0 0 0
43 54 1 0 0 0 0
44 50 1 0 0 0 0
44 53 1 0 0 0 0
45 57 1 0 0 0 0
46 55 1 0 0 0 0
47 56 1 0 0 0 0
48 58 1 0 0 0 0
49 59 1 0 0 0 0
51 60 1 0 0 0 0
52 61 1 0 0 0 0
54 55 2 0 0 0 0
56 62 1 0 0 0 0
57 59 2 0 0 0 0
58 63 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01313
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C57H106O6/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/h25,27-28,30,54H,4-24,26,29,31-53H2,1-3H3/b28-25-,30-27-/t54-/m0/s1
> <INCHI_KEY>
RYNHWWNZNIGDAQ-BMTCQUSZSA-N
> <FORMULA>
C57H106O6
> <MOLECULAR_WEIGHT>
887.4479
> <EXACT_MASS>
886.798941124
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
118.93008821858885
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-1-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate
> <ALOGPS_LOGP>
10.75
> <JCHEM_LOGP>
20.867716361000003
> <ALOGPS_LOGS>
-8.07
> <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>
271.12949999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
54
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.55e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01313
> <GENERIC_NAME>
TG(18:0/18:1(9Z)/18:1(9Z))
> <SYNONYMS>
1-stearoyl-2-oleoyl-3-oleoyl-glycerol; TAG(18:0/18:1/18:1); TAG(18:0/18:1n9/18:1n9); TAG(18:0/18:1w9/18:1w9); TAG(54:2); TG(18:0/18:1/18:1); TG(18:0/18:1n9/18:1n9); TG(18:0/18:1w9/18:1w9); TG(54:2); Tracylglycerol(18:0/18:1/18:1); Tracylglycerol(18:0/18:1n9/18:1n9); Tracylglycerol(18:0/18:1w9/18:1w9); Tracylglycerol(54:2); Triacylglycerol; triacylglycerols; Triglycerid; Triglyceride; triglycerides; Triglyzerid
$$$$