Mol:FL1A1CGS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
42 46 0 0 0 0 0 0 0 0999 V2000
-0.1938 -1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1938 -0.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7130 -0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2322 -0.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2322 -1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7130 -1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3764 -1.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7288 -1.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3764 -0.8036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7514 -0.6891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1705 -1.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0544 -1.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3547 -1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9553 -1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2555 -1.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9553 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3547 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8550 -1.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5207 -2.3123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7048 -0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3336 -1.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7991 -1.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2833 -1.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6581 -0.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1257 -0.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2186 -1.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9122 -1.2639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4928 -1.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2550 -0.2494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3446 0.4513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0907 1.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 1.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9735 0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9735 0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3645 0.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0907 1.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7634 2.3123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5310 1.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5242 -0.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7273 -0.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5041 1.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2186 1.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
1 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 2 1 0 0 0 0
4 10 1 0 0 0 0
8 11 2 0 0 0 0
11 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
15 18 1 0 0 0 0
7 19 2 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
23 10 1 0 0 0 0
16 29 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
30 33 1 0 0 0 0
29 34 1 0 0 0 0
25 39 1 0 0 0 0
39 40 1 0 0 0 0
36 41 1 0 0 0 0
41 42 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 39 40
M SBL 1 1 43
M SMT 1 ^CH2OH
M SBV 1 43 -7.1675 4.8676
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 41 42
M SBL 2 1 45
M SMT 2 CH2OH
M SBV 2 45 -6.3556 4.4934
S SKP 8
ID FL1A1CGS0002
KNApSAcK_ID C00008044
NAME Palasitrin
CAS_RN 494-49-5
FORMULA C27H30O15
EXACTMASS 594.15847029
AVERAGEMASS 594.5181
SMILES C(O5)(C(C(C(O)C5CO)O)O)Oc(c1)c(O)ccc1C=c(o4)c(c(c43)ccc(c3)OC(O2)C(O)C(O)C(O)C2CO)=O
M END
