Mol:FL1AUNGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
31 34 0 0 0 0 0 0 0 0999 V2000
-0.5991 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5991 0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1183 0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6375 0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6375 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1183 -0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0289 -0.1969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3235 0.2882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0289 0.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1567 0.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9107 0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2036 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8390 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1567 1.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8390 1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2036 1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8859 1.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1566 2.4461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1604 -0.8786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2104 -1.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4781 -1.3135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0367 -1.4606 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.5546 -1.3135 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.8223 -1.7771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3075 -1.6300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5354 -1.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8281 -1.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1553 -2.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1199 -3.1597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4781 -1.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4781 -1.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 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 1 1 0 0 0 0
1 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 2 1 0 0 0 0
4 10 1 0 0 0 0
8 11 1 6 0 0 0
11 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
15 18 1 0 0 0 0
21 20 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 1 0 0 0
25 20 1 1 0 0 0
24 26 1 0 0 0 0
23 27 1 0 0 0 0
25 28 1 0 0 0 0
19 22 1 0 0 0 0
28 29 1 0 0 0 0
7 19 1 1 0 0 0
21 30 1 0 0 0 0
30 31 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 29
M SMT 2 CH2OH
M SVB 2 29 -0.6049 -2.0058
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 OCH3
M SVB 1 33 0.6069 -1.5197
S SKP 8
ID FL1AUNGS0001
KNApSAcK_ID C00008062
NAME Neoraufuracin
CAS_RN 82358-46-1
FORMULA C22H26O9
EXACTMASS 434.15768243
AVERAGEMASS 434.43644
SMILES c(c4)c(ccc4O)C[C@@H](O3)[C@H](c(c32)ccc(O)c2)OC([C@@H](OC)1)C([C@@H]([C@@H](O1)CO)O)O
M END
