Mol:FL5FFCGL0014
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
0.1203 -5.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7529 -5.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9726 -4.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5597 -4.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0729 -4.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2926 -4.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7794 -3.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3665 -2.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2661 -3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4858 -3.6207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2725 -3.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6789 -2.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4549 -1.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8758 -1.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5205 -1.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7444 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3236 -2.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0993 -5.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7959 -2.1718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2465 -0.8213 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.8589 -1.4927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6043 -1.2797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3543 -1.4927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7420 -0.8213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9965 -1.0343 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.5194 -1.0161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2653 -0.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2283 -0.9516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9412 -1.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6048 -4.3818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3889 -2.2511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6519 -0.7935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9249 -4.8279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1945 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3283 -2.8285 0.0000 O 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
1 18 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
21 19 1 0 0 0 0
19 8 1 0 0 0 0
23 22 1 1 0 0 0
15 29 1 0 0 0 0
3 30 1 0 0 0 0
16 31 1 0 0 0 0
14 32 1 0 0 0 0
6 33 1 0 0 0 0
23 34 1 0 0 0 0
34 35 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 34 35
M SBL 1 1 37
M SMT 1 CH2OH
M SVB 1 37 3.1945 -1.8375
S SKP 8
ID FL5FFCGL0014
KNApSAcK_ID C00005793
NAME Hibiscetin 3-glucoside
CAS_RN 482-34-8
FORMULA C21H20O14
EXACTMASS 496.085305348
AVERAGEMASS 496.3751
SMILES c(c42)(c(O)c(O)cc4O)OC(=C(O[C@@H](C(O)3)O[C@H](CO)[C@H](O)C3O)C2=O)c(c1)cc(O)c(O)c(O)1
M END
