Mol:FLIAFLGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
38 41 0 0 0 0 0 0 0 0999 V2000
-1.4594 1.1322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9031 0.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3468 1.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2093 0.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2093 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 -0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3628 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3628 0.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 1.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9029 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3468 -0.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 -0.8533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9391 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9391 -0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4905 -1.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0418 -0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0418 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4905 0.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5633 0.9285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2170 0.4714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7184 0.6653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1988 0.6596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5869 1.0202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0963 0.8373 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.9503 1.1520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5439 0.0412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4328 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3573 -0.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2957 1.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2510 2.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0687 1.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3679 2.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0517 -1.3016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7662 -1.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7662 0.7025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4806 0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9078 -1.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7738 -1.8243 0.0000 C 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
19 20 1 1 0 0 0
20 21 1 1 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 19 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 1 1 0 0 0 0
11 28 1 0 0 0 0
24 29 1 0 0 0 0
29 30 1 0 0 0 0
3 31 1 0 0 0 0
31 32 1 0 0 0 0
15 33 1 0 0 0 0
33 34 1 0 0 0 0
18 35 1 0 0 0 0
35 36 1 0 0 0 0
16 37 1 0 0 0 0
37 38 1 0 0 0 0
M STY 1 5 SUP
M SLB 1 5 5
M SAL 5 2 29 30
M SBL 5 1 32
M SMT 5 CH2OH
M SVB 5 32 -3.2957 1.7141
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 37 38
M SBL 4 1 40
M SMT 4 OCH3
M SVB 4 40 3.2359 -1.0304
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 35 36
M SBL 3 1 38
M SMT 3 OCH3
M SVB 3 38 2.7662 0.7025
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 33 34
M SBL 2 1 36
M SMT 2 OCH3
M SVB 2 36 2.0517 -1.3016
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 OCH3
M SVB 1 34 -0.0687 1.7053
S SKP 8
ID FLIAFLGS0001
KNApSAcK_ID C00010139
NAME Isocaviunin 7-O-glucoside;Isocaviudin
CAS_RN 74148-49-5
FORMULA C25H28O13
EXACTMASS 536.152990982
AVERAGEMASS 536.48202
SMILES O=C(c21)C(c(c4OC)cc(c(c4)OC)OC)=COc(c(c(O[C@@H]([C@H]3O)OC(CO)[C@H](O)[C@@H]3O)cc(O)2)OC)1
M END
