Mol:FL1C1AGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
42 45 0 0 0 0 0 0 0 0999 V2000
-2.1756 -0.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1756 -0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6751 -0.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1747 -0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1747 -0.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6751 0.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6742 -0.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1738 -0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1738 -0.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3264 0.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8334 -0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3405 0.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3405 0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8334 1.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3264 0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6751 -1.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8465 1.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1208 0.8549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7546 0.2206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0461 0.4062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3419 0.2206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7080 0.8549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4166 0.6693 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.6754 -0.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6240 1.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1491 -0.2494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0938 -0.2712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2488 0.1207 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.8568 -0.5583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6107 -0.3429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3691 -0.5583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7612 0.1207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0073 -0.0947 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.7753 -0.0062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2759 0.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3351 -0.0331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0638 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6241 -0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4910 -1.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7948 0.5365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6104 1.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8789 2.1912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 10 1 0 0 0 0
3 16 1 0 0 0 0
13 17 1 0 0 0 0
18 19 1 1 0 0 0
19 20 1 1 0 0 0
21 20 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 18 1 0 0 0 0
20 24 1 0 0 0 0
18 25 1 0 0 0 0
19 26 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 1 0 0 0
30 31 1 1 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 28 1 0 0 0 0
29 27 1 0 0 0 0
28 34 1 0 0 0 0
33 35 1 0 0 0 0
32 36 1 0 0 0 0
31 37 1 0 0 0 0
38 37 1 0 0 0 0
7 39 2 0 0 0 0
27 12 1 0 0 0 0
21 40 1 0 0 0 0
40 1 1 0 0 0 0
23 41 1 0 0 0 0
41 42 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 41 42
M SBL 2 1 44
M SMT 2 CH2OH
M SVB 2 44 -4.6104 1.5093
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 37 38
M SBL 1 1 38
M SMT 1 CH2OH
M SVB 1 38 5.0638 -0.56
S SKP 8
ID FL1C1AGS0001
KNApSAcK_ID C00002382
NAME Isobutrin
CAS_RN 536-01-6
FORMULA C27H32O15
EXACTMASS 596.174120354
AVERAGEMASS 596.5339799999999
SMILES c(O)(c3O[C@H](O4)C(C([C@@H](O)[C@@H](CO)4)O)O)ccc(c3)C=CC(=O)c(c(O)1)ccc(O[C@@H]([C@H]2O)OC([C@H](O)[C@@H]2O)CO)c1
M END
