Mol:FL3FAACS0037
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
53 58 0 0 0 0 0 0 0 0999 V2000
0.0009 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0009 -2.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5572 -2.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1135 -2.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1135 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5572 -1.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6698 -2.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2261 -2.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2261 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6698 -1.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6698 -2.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7822 -1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3492 -1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9161 -1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9161 -0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3492 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7822 -0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4829 -0.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5572 -3.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5552 -1.1886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0893 -0.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6572 -0.4279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4770 0.2026 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.6572 0.8370 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.0893 1.1649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2694 0.5343 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0446 1.6752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0116 1.0416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4625 0.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8946 -0.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8339 0.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9422 0.3436 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5710 -0.1464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0365 0.0615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5208 0.0670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8956 0.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3632 0.1951 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.5331 0.3953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9215 -0.6076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7303 -0.4526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7318 0.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3420 1.5087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9098 2.9618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9938 2.3529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4689 2.1219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1003 1.7611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1002 2.2912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6054 2.4474 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.0634 3.5349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5678 2.2744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6159 1.5418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9584 2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8691 3.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 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 5 1 0 0 0 0
7 11 2 0 0 0 0
9 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 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
15 18 1 0 0 0 0
3 19 1 0 0 0 0
1 20 1 0 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 1 0 0 0
26 21 1 1 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
26 29 1 0 0 0 0
23 30 1 0 0 0 0
22 6 1 0 0 0 0
29 31 1 0 0 0 0
32 33 1 1 0 0 0
33 34 1 1 0 0 0
35 34 1 1 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 32 1 0 0 0 0
32 38 1 0 0 0 0
33 39 1 0 0 0 0
34 40 1 0 0 0 0
35 31 1 0 0 0 0
37 41 1 0 0 0 0
41 42 1 0 0 0 0
43 44 1 1 0 0 0
44 45 1 1 0 0 0
46 45 1 1 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 43 1 0 0 0 0
43 49 1 0 0 0 0
44 50 1 0 0 0 0
45 51 1 0 0 0 0
46 42 1 0 0 0 0
48 52 1 0 0 0 0
52 53 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 52 53
M SBL 1 1 57
M SMT 1 CH2OH
M SVB 1 57 -2.9584 2.7474
S SKP 8
ID FL3FAACS0037
KNApSAcK_ID C00006318
NAME Marginatoside
CAS_RN 66761-06-6
FORMULA C33H40O20
EXACTMASS 756.21129372
AVERAGEMASS 756.6587
SMILES O(c23)C(=CC(=O)c(c(cc(O)c3[C@H](C(O)4)O[C@@H](CO[C@@H]([C@@H](O)5)OC(CO[C@@H]([C@H]6O)OC([C@@H]([C@@H]6O)O)CO)[C@H](O)[C@@H]5O)[C@H](C4O)O)O)2)c(c1)ccc(c1)O
M END
