Mol:FL4DCAGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-2.9759 -0.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4550 -0.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9341 -0.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9341 0.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4550 0.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9759 0.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4132 -0.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8924 -0.2659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8924 0.3356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4132 0.6363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4132 -1.0905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3127 0.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2161 0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7448 0.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7448 1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2161 1.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3127 1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4241 -0.8426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2735 1.5508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4550 -1.1675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6321 1.9719 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.3313 1.4509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9098 1.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4917 1.4509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7926 1.9719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2141 1.8067 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.0734 1.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2557 2.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1470 2.3263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2729 -1.4811 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9288 -1.9353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4332 -1.7426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9551 -1.7374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3025 -1.3899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8087 -1.5717 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.7153 -1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2536 -2.3628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1493 -2.2192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7264 1.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7264 0.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3331 0.9543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8331 1.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9876 -0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9553 -0.6699 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
3 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 4 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 6 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 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
8 18 1 1 0 0 0
15 19 1 0 0 0 0
2 20 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
22 19 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 1 0 0 0
33 32 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 30 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 20 1 0 0 0 0
24 39 1 0 0 0 0
39 40 1 0 0 0 0
6 41 1 0 0 0 0
41 42 1 0 0 0 0
35 43 1 0 0 0 0
43 44 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 43 44
M SBL 3 1 47
M SMT 3 CH2OH
M SVB 3 47 -3.9876 -0.922
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 39 40
M SBL 2 1 43
M SMT 2 CH2OH
M SVB 2 43 3.9431 1.4613
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 41 42
M SBL 1 1 45
M SMT 1 OCH3
M SVB 1 45 -3.3331 0.9543
S SKP 8
ID FL4DCAGS0001
KNApSAcK_ID C00008680
NAME Micrantoside
CAS_RN 79852-11-2
FORMULA C28H34O16
EXACTMASS 626.18468504
AVERAGEMASS 626.55996
SMILES O(c(c5)cc(c(c52)C(=O)[C@@H]([C@@H](c(c3)ccc(O[C@H](O4)C(O)C(O)[C@@H](O)[C@H]4CO)c3)O2)O)O[C@H](O1)[C@H]([C@H]([C@H](C1CO)O)O)O)C
M END
