Mol:FL4DACNN0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
39 43 0 0 0 0 0 0 0 0999 V2000
-3.3132 -0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8138 0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3132 -0.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8138 -1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3143 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3143 -0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8233 -1.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3323 -0.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3323 -0.2781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8233 0.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3323 0.3960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8233 -1.6716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6938 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1944 0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6938 0.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1944 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3051 0.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3051 0.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7995 0.0418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8267 -1.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6417 -1.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1674 -1.4606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8443 -0.0714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1775 0.3872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8443 0.8459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8117 0.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3555 0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8993 0.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8993 1.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3555 1.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8117 1.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4423 1.6948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5844 -0.0197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3847 -0.6192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1815 1.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8094 -0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6063 -0.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7653 0.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6314 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 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 2 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 6 1 0 0 0 0
9 11 1 1 0 0 0
7 12 2 0 0 0 0
13 14 2 0 0 0 0
13 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 14 1 0 0 0 0
15 9 1 0 0 0 0
1 19 1 0 0 0 0
4 20 1 0 0 0 0
8 21 1 1 0 0 0
8 22 1 6 0 0 0
17 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 18 1 0 0 0 0
24 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 26 1 0 0 0 0
29 32 1 0 0 0 0
24 33 1 6 0 0 0
23 34 1 1 0 0 0
14 35 1 0 0 0 0
23 36 1 6 0 0 0
36 37 1 0 0 0 0
28 38 1 0 0 0 0
38 39 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 36 37
M SBL 2 1 40
M SMT 2 CH2OH
M SVB 2 40 0.8094 -0.4699
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 38 39
M SBL 1 1 42
M SMT 1 OCH3
M SVB 1 42 3.0851 0.5471
S SKP 8
ID FL4DACNN0002
KNApSAcK_ID C00001004
NAME Silychristin
CAS_RN 33889-69-9
FORMULA C25H22O10
EXACTMASS 482.121296924
AVERAGEMASS 482.43618000000004
SMILES c(O4)(c3[C@@]([C@@](c(c5)cc(c(c5)O)OC)([H])4)([H])CO)c(cc(c3)[C@@](O1)([C@@]([H])(O)C(c(c(O)2)c1cc(O)c2)=O)[H])O
M END
