Mol:FL5FECNSS007
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
30 32 0 0 0 0 0 0 0 0999 V2000
-1.6367 -2.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4704 -2.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8500 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3958 -2.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5620 -2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1825 -1.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2247 -2.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6789 -2.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5127 -1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1078 -1.6181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3544 -3.3428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9667 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5992 -1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0620 -1.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8926 -0.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2602 -0.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7972 -0.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7091 -3.6704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3075 -2.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5996 0.3026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5190 0.1512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8903 0.2680 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9753 0.7501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7959 -0.2674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1902 -2.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4424 -3.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6449 -2.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6108 -2.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3263 0.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4371 1.3520 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
18 3 1 0 0 0 0
19 1 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
20 15 1 0 0 0 0
2 25 1 0 0 0 0
25 26 1 0 0 0 0
8 27 1 0 0 0 0
27 28 1 0 0 0 0
16 29 1 0 0 0 0
29 30 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 29 30
M SBL 3 1 31
M SMT 3 OCH3
M SVB 3 31 1.0767 1.6823
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 SVB 2 29 -0.0511 -1.0439
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 SVB 1 27 -3.2035 -0.7276
S SKP 8
ID FL5FECNSS007
KNApSAcK_ID C00004983
NAME Jaceidin 4'-O-sulfate
CAS_RN 92446-23-6
FORMULA C18H16O11S
EXACTMASS 440.041332044
AVERAGEMASS 440.37904000000003
SMILES c(c3OC)(O)cc(O1)c(c3O)C(C(=C1c(c2)cc(c(OS(O)(=O)=O)c2)OC)OC)=O
M END
