Mol:FL3FAINI0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
29 31 0 0 0 0 0 0 0 0999 V2000
-2.1416 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1416 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0290 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0290 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4727 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0836 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0836 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4727 0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4727 -1.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6397 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2067 -0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2067 0.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6397 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 -1.9267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 0.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3187 0.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1414 0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1414 1.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6977 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6975 1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6397 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5058 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4901 1.5582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2046 1.1457 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 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
6 19 1 0 0 0 0
20 15 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
1 24 1 0 0 0 0
22 25 1 0 0 0 0
14 26 1 0 0 0 0
26 27 1 0 0 0 0
16 28 1 0 0 0 0
28 29 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 30
M SMT 2 OCH3
M SVB 2 30 1.4901 1.5582
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 26 27
M SBL 1 1 28
M SMT 1 OCH3
M SVB 1 28 1.9832 -0.2063
S SKP 8
ID FL3FAINI0001
KNApSAcK_ID C00004040
NAME Baohuosu
CAS_RN 119730-90-4
FORMULA C22H22O7
EXACTMASS 398.136553058
AVERAGEMASS 398.40588
SMILES c(c3)(cc(c(c(OC)3)O)OC)C(=C2)Oc(c(C(=O)2)1)c(CC=C(C)C)c(cc1O)O
M END
