Mol:FLIAEAGS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
0.0803 0.4890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6366 0.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1929 0.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7490 0.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7490 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3257 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9024 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9024 0.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3257 0.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6368 -0.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1929 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3295 -1.4674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4788 -0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4788 -1.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0301 -1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5815 -1.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5815 -0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0301 -0.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1328 -1.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0649 0.1202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7187 -0.3368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2201 -0.1429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7004 -0.1486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0886 0.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5979 0.0291 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.9053 -0.1049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2584 -0.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9344 -0.6225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0056 0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2924 1.0277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9462 0.5707 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4476 0.7646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9279 0.7589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3161 1.1195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8254 0.9366 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-5.1328 0.8026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4859 0.5444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1619 0.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3664 1.0831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1824 -1.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0509 -0.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1940 -1.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0205 1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9765 2.0791 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 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 4 1 0 0 0 0
2 10 1 0 0 0 0
10 11 2 0 0 0 0
11 5 1 0 0 0 0
6 12 2 0 0 0 0
7 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
16 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
25 29 1 0 0 0 0
23 1 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 39 1 0 0 0 0
39 29 1 0 0 0 0
11 40 1 0 0 0 0
10 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 2 SUP
M SLB 1 2 2
M SAL 2 2 43 44
M SBL 2 1 47
M SMT 2 CH2OH
M SVB 2 47 -4.0205 1.7857
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 -0.0777 -0.3821
S SKP 8
ID FLIAEAGS0003
KNApSAcK_ID C00010124
NAME Tectorigenin 7-O-gentiobioside
CAS_RN 67604-94-8
FORMULA C28H32O16
EXACTMASS 624.1690349759999
AVERAGEMASS 624.54408
SMILES [C@@H](OCC([C@@H]2O)O[C@@H](Oc(c5)c(c(O)c(c53)C(C(c(c4)ccc(O)c4)=CO3)=O)OC)[C@@H](O)[C@@H](O)2)([C@@H](O)1)OC(CO)[C@H](O)[C@@H]1O
M END
