Mol:FL5FEANSS004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
29 31 0 0 0 0 0 0 0 0999 V2000
-2.1294 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1294 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5731 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0168 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0168 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5731 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4605 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0958 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0958 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4605 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4605 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6519 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2189 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7859 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7859 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2189 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6519 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5731 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8719 -0.7768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6519 -0.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2325 -0.7709 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2325 -0.2814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2325 -1.3147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3527 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0671 1.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8439 -0.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1294 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3527 0.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0671 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
21 22 2 0 0 0 0
21 23 2 0 0 0 0
20 21 1 0 0 0 0
19 21 1 0 0 0 0
8 20 1 0 0 0 0
15 24 1 0 0 0 0
24 25 1 0 0 0 0
2 26 1 0 0 0 0
26 27 1 0 0 0 0
1 28 1 0 0 0 0
28 29 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 24 25
M SBL 1 1 26
M SMT 1 OCH3
M SBV 1 26 -5.7041 5.0985
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 26 27
M SBL 2 1 28
M SMT 2 ^OCH3
M SBV 2 28 -6.9854 4.8627
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 28 29
M SBL 3 1 30
M SMT 3 ^OCH3
M SBV 3 30 -6.4942 5.0902
S SKP 8
ID FL5FEANSS004
KNApSAcK_ID C00004955
NAME Mikanin 3-O-sulfate
CAS_RN 129419-17-6
FORMULA C18H16O10S
EXACTMASS 424.046417422
AVERAGEMASS 424.37964
SMILES c(c3OC)c(O1)c(c(c3OC)O)C(C(OS(O)(=O)=O)=C1c(c2)ccc(OC)c2)=O
M END
