Mol:FL5FEANSS003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
28 30 0 0 0 0 0 0 0 0999 V2000
-1.7722 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7722 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2159 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6596 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6596 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2159 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1033 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4530 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4530 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1033 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1033 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0091 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5761 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1431 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1431 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5761 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0091 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2159 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7099 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2291 -0.7768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0091 -0.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5897 -0.7709 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5897 -0.2814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5897 -1.3147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4866 -0.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7722 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9954 0.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7099 0.8827 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
15 19 1 0 0 0 0
22 23 2 0 0 0 0
22 24 2 0 0 0 0
21 22 1 0 0 0 0
20 22 1 0 0 0 0
8 21 1 0 0 0 0
2 25 1 0 0 0 0
25 26 1 0 0 0 0
1 27 1 0 0 0 0
27 28 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 25 26
M SBL 1 1 27
M SMT 1 ^OCH3
M SBV 1 27 -6.6281 4.8627
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 27 28
M SBL 2 1 29
M SMT 2 ^OCH3
M SBV 2 29 -6.1369 5.0902
S SKP 8
ID FL5FEANSS003
KNApSAcK_ID C00004954
NAME Eupalitin 3-O-sulfate
CAS_RN 111316-16-6
FORMULA C17H14O10S
EXACTMASS 410.030767358
AVERAGEMASS 410.35306
SMILES COc(c3)c(OC)c(O)c(c32)C(=O)C(OS(O)(=O)=O)=C(O2)c(c1)ccc(O)c1
M END
