Mol:FLID1CGS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
34 39 0 0 0 0 0 0 0 0999 V2000
-1.3394 0.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7831 0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2268 0.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3293 0.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3293 -0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9060 -0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4828 -0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4828 0.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9060 0.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7829 0.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2268 -0.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9099 -0.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0591 -0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0591 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6105 -1.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1618 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1618 -0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6105 -0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4433 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0971 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5985 0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0788 0.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4670 0.8668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9763 0.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1415 0.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6368 0.2918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3128 0.0324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3306 -0.6734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1022 0.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7673 -1.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1415 -0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7673 -0.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0628 1.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8597 1.2959 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 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
6 28 1 6 0 0 0
7 29 1 6 0 0 0
16 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 17 1 0 0 0 0
24 33 1 0 0 0 0
33 34 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 33 34
M SBL 1 1 38
M SMT 1 ^CH2OH
M SBV 1 38 -6.4944 5.7734
S SKP 8
ID FLID1CGS0002
KNApSAcK_ID C00010186
NAME (-)-Maackiain 3-O-glucoside;Trifolirhizin;Sophojaponicin B1
CAS_RN 6807-83-6
FORMULA C22H22O10
EXACTMASS 446.121296924
AVERAGEMASS 446.40408
SMILES c(c2)(ccc(C([H])34)c2OCC3([H])c(c5)c(cc(O6)c5OC6)O4)OC(C(O)1)OC(CO)C(O)C1O
M END
