Mol:FL1CQUCS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
42 46 0 0 0 0 0 0 0 0999 V2000
-0.2353 0.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2353 -0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9779 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9779 -1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2353 -2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5073 -1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5073 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2353 -2.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1605 -0.0623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9973 -0.4365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2658 -1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6245 -0.3462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2658 -0.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0482 -0.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8307 -0.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8307 -1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0482 -2.0286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0482 0.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3125 -0.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2146 -2.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2146 -2.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8932 -1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8234 -2.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6154 -1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2582 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9012 -1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9012 -0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2582 -0.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6154 -0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3941 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0714 1.1838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5862 1.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8981 2.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2050 1.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5474 1.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6126 2.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6175 2.3964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1307 0.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7557 -1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3941 -0.4711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1737 2.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1031 2.3964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 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 1 0 0 0 0
6 7 2 0 0 0 0
7 2 1 0 0 0 0
5 8 2 0 0 0 0
2 9 1 0 0 0 0
7 10 1 0 0 0 0
3 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 11 1 0 0 0 0
12 13 1 0 0 0 0
6 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 24 2 0 0 0 0
27 30 1 0 0 0 0
1 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
1 35 1 1 0 0 0
34 35 1 1 0 0 0
33 34 1 1 0 0 0
33 36 1 0 0 0 0
34 37 1 0 0 0 0
35 38 1 0 0 0 0
11 4 1 6 0 0 0
14 18 1 6 0 0 0
15 19 1 1 0 0 0
39 40 1 0 0 0 0
16 39 1 0 0 0 0
41 42 1 0 0 0 0
32 41 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 39 40
M SBL 1 1 44
M SMT 1 ^CH2OH
M SBV 1 44 -38.3394 23.9234
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 41 42
M SBL 2 1 46
M SMT 2 CH2OH
M SBV 2 46 -37.0020 24.6378
S SKP 8
ID FL1CQUCS0001
KNApSAcK_ID C00006246
NAME Safflor yellow A
CAS_RN 85532-77-0
FORMULA C27H30O15
EXACTMASS 594.15847029
AVERAGEMASS 594.5181
SMILES C(CO)(C5O)OC(C(O)C5O)C(C=13)(O)C(O)=C(C(C=Cc(c4)ccc(O)c4)=O)C(C1C(C(O3)2)OC(CO)C(O)C(O)2)=O
M END
