Mol:FL3FFCGS0010
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
50 54 0 0 0 0 0 0 0 0999 V2000
0.6281 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6281 0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0791 0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5302 0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5302 0.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0791 1.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9813 0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4323 0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4323 0.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9813 1.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1530 -0.3071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8832 1.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3430 0.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8027 1.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8027 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3430 1.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8832 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3430 2.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0791 -0.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1752 1.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0791 1.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3719 2.0521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5621 0.7817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0465 0.1011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3040 0.3899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5876 0.3976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1082 0.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8666 0.6460 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.1386 0.4489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8503 0.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8786 -0.3243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2898 -1.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5003 -1.3220 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9846 -2.0026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2421 -1.7139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5257 -1.7062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1654 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8048 -1.4578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.8167 -2.4281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5418 -0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2489 0.5838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9384 0.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4471 -0.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0691 -1.1745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8380 -0.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4520 -0.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5451 -1.6756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1186 -2.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4757 1.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5476 2.0747 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
16 18 1 0 0 0 0
3 19 1 0 0 0 0
1 20 1 0 0 0 0
6 21 1 0 0 0 0
22 15 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 31 1 0 0 0 0
33 34 1 1 0 0 0
34 35 1 1 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 33 1 0 0 0 0
35 39 1 0 0 0 0
32 33 1 0 0 0 0
36 31 1 0 0 0 0
26 20 1 0 0 0 0
30 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
38 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 2 0 0 0 0
34 48 1 0 0 0 0
28 49 1 0 0 0 0
49 50 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 49 50
M SBL 1 1 53
M SMT 1 CH2OH
M SVB 1 53 -2.1622 1.4534
S SKP 8
ID FL3FFCGS0010
KNApSAcK_ID C00004426
NAME 8-Hydroxyluteolin 7-[6'''-acethylallosyl-(1->2)-3''-acetylglucoside]
CAS_RN 135626-71-0
FORMULA C31H34O19
EXACTMASS 710.1694289059999
AVERAGEMASS 710.5902600000001
SMILES c(c1)c(O)c(cc1C(O2)=CC(c(c(O)3)c2c(c(O[C@H](O4)[C@@H](O[C@H](O5)[C@@H](O)[C@H]([C@@H](O)C(COC(C)=O)5)O)[C@H]([C@H](C4CO)O)OC(C)=O)c3)O)=O)O
M END
