Mol:FL1C1CGS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
42 45 0 0 0 0 0 0 0 0999 V2000
-2.6669 1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6669 0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1129 0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5589 0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5589 1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1129 1.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0051 0.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4526 0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0987 0.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6489 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1872 0.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7256 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7256 1.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1872 1.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6489 1.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0051 -0.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2508 1.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1129 -0.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2206 1.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0088 -0.6963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6625 -1.1534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1640 -0.9595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6443 -0.9652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0325 -0.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5418 -0.7875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.3958 -0.4728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9894 -1.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8783 -1.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1725 0.0291 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.7332 -0.2245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2253 -0.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5806 -0.7138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0199 -0.4601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5278 -0.3369 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.6910 0.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7510 -0.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4112 -0.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1686 0.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3672 -1.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8975 -1.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7309 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6879 0.3126 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
7 16 2 0 0 0 0
17 13 1 0 0 0 0
3 18 1 0 0 0 0
1 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 18 1 0 0 0 0
29 30 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 29 1 0 0 0 0
29 35 1 0 0 0 0
34 36 1 0 0 0 0
33 37 1 0 0 0 0
12 38 1 0 0 0 0
38 30 1 0 0 0 0
32 39 1 0 0 0 0
39 40 1 0 0 0 0
25 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 -3.7309 0.0226
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 39 40
M SBL 1 1 42
M SMT 1 CH2OH
M SVB 1 42 3.599 -1.1122
S SKP 8
ID FL1C1CGS0002
KNApSAcK_ID C00007219
NAME Butein 3,2'-diglucoside
CAS_RN -
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[C@H](O2)[C@H]([C@H]([C@H](C(CO)2)O)O)O)1)ccc(c1)O
M END
