Mol:FL5FAAGS0063
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
45 49 0 0 0 0 0 0 0 0999 V2000
-3.3775 2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3775 1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8212 1.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2649 1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2649 2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8212 2.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7086 1.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1523 1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1523 2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7086 2.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7086 0.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4518 2.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1152 2.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6821 2.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6821 3.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1152 3.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4518 3.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8212 0.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2889 3.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8931 2.7348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5229 1.2753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5882 -0.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0528 -1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2227 -0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0528 0.1426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5882 0.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4183 -0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2382 -0.1427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4506 -1.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0878 -1.6171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3059 -0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3700 -1.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0692 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6476 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2296 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5305 -1.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -1.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8113 -1.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1902 -1.0303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9646 -1.5282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7812 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7812 -2.6485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1272 -3.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9978 -3.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8931 -3.2479 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
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 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 5 1 0 0 0 0
7 11 2 0 0 0 0
9 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 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
3 18 1 0 0 0 0
19 15 1 0 0 0 0
4 3 1 0 0 0 0
1 20 1 0 0 0 0
21 8 1 0 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 26 1 0 0 0 0
26 27 1 1 0 0 0
27 22 1 1 0 0 0
27 28 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
24 31 1 0 0 0 0
26 21 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
34 35 1 1 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 32 1 0 0 0 0
32 38 1 0 0 0 0
37 39 1 0 0 0 0
36 40 1 0 0 0 0
35 41 1 0 0 0 0
30 33 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
S SKP 8
ID FL5FAAGS0063
KNApSAcK_ID C00005886
NAME Multiflorin A
CAS_RN 61358-52-9
FORMULA C29H32O16
EXACTMASS 636.1690349759999
AVERAGEMASS 636.5547799999999
SMILES c(c(O)5)c(O)c(c(c5)3)C(=O)C(=C(c(c4)ccc(O)c4)O3)OC(C2O)OC(C(C2O)OC(O1)C(O)C(O)C(C1COC(C)=O)O)C
M END
