Mol:FL1CAFNR0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
30 32 0 0 0 0 0 0 0 0999 V2000
0.8244 1.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8244 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3807 0.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9370 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9370 1.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3807 1.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4326 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1237 0.3067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9887 0.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5496 0.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9887 -0.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5496 1.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1023 1.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6549 1.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6549 0.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1023 0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1023 -0.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9971 1.5975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2076 1.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3245 -0.4427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0992 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1237 0.9405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0649 -0.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5961 -0.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4769 -1.2441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1402 -1.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4931 1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2076 1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8030 0.1279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6691 -0.3720 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
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
2 8 1 0 0 0 0
10 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 10 1 0 0 0 0
16 17 1 0 0 0 0
12 18 1 0 0 0 0
19 14 1 0 0 0 0
8 20 1 0 0 0 0
20 21 1 0 0 0 0
21 3 1 0 0 0 0
8 22 1 1 0 0 0
20 23 1 1 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
5 27 1 0 0 0 0
27 28 1 0 0 0 0
4 29 1 0 0 0 0
29 30 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 29 30
M SBL 2 1 31
M SMT 2 OCH3
M SVB 2 31 2.1358 0.4216
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 27 28
M SBL 1 1 29
M SMT 1 OCH3
M SVB 1 29 2.4931 1.5913
S SKP 8
ID FL1CAFNR0001
KNApSAcK_ID C00007111
NAME Antiarone K
CAS_RN 137196-97-5
FORMULA C22H26O7
EXACTMASS 402.167853186
AVERAGEMASS 402.43764
SMILES C(C)(C)(O)[C@H](C1)[C@@](CC(=O)c(c3O)c(cc(c3)O)O)([H])c(c2)c(c(OC)c(c2)OC)1
M END
