Mol:FLID1AGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
31 35 0 0 0 0 0 0 0 0999 V2000
-1.3370 0.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7807 0.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2244 0.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3317 0.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3317 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9084 -0.3711 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.4851 -0.0381 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.4851 0.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9084 0.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7805 -0.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2244 -0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9122 -1.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0615 -0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0615 -1.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6128 -1.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1642 -1.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1642 -0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6128 -0.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4409 0.7451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0947 0.2881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5961 0.4820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0765 0.4763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4646 0.8369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9739 0.6540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.0727 0.5758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6345 0.2618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3104 0.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9121 1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0813 1.9858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0302 -1.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8963 -2.0075 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 1 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 1 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
14 12 1 0 0 0 0
24 28 1 0 0 0 0
28 29 1 0 0 0 0
16 30 1 0 0 0 0
30 31 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 28 29
M SBL 2 1 32
M SMT 2 CH2OH
M SVB 2 32 -3.3368 1.0429
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 34
M SMT 1 OCH3
M SVB 1 34 3.3583 -1.2138
S SKP 8
ID FLID1AGS0001
KNApSAcK_ID C00010183
NAME Medicarpin 3-O-glucoside
CAS_RN 52766-70-8
FORMULA C22H24O9
EXACTMASS 432.14203236599997
AVERAGEMASS 432.42056
SMILES C(O1)C(c45)C(Oc(cc(cc5)OC)4)c(c3)c1cc(c3)O[C@@H]([C@@H](O)2)OC(CO)[C@H](O)[C@@H]2O
M END
