Mol:FL3FFCGS0013
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
45 49 0 0 0 0 0 0 0 0999 V2000
-0.1377 0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1377 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3134 -0.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7645 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7645 0.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3134 0.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2155 -0.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6666 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6666 0.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2155 0.7892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2155 -0.6586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1175 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5772 0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0369 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0369 1.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5772 1.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1175 1.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3134 -0.7723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5905 0.8689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3134 1.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5651 2.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3072 0.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7916 0.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0491 0.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3327 0.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8533 0.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6117 0.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8837 0.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5954 -0.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6237 -0.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3442 -1.7093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5547 -1.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0391 -1.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2966 -1.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5802 -1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1008 -0.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8592 -1.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0391 -2.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8712 -2.2258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6298 1.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3442 1.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9073 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1928 0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0416 -0.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8385 -0.6435 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
3 18 1 0 0 0 0
1 19 1 0 0 0 0
6 20 1 0 0 0 0
16 21 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
32 33 1 1 0 0 0
33 34 1 1 0 0 0
35 34 1 1 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 32 1 0 0 0 0
33 38 1 0 0 0 0
34 39 1 0 0 0 0
31 32 1 0 0 0 0
35 30 1 0 0 0 0
25 19 1 0 0 0 0
15 40 1 0 0 0 0
40 41 1 0 0 0 0
27 42 1 0 0 0 0
42 43 1 0 0 0 0
37 44 1 0 0 0 0
44 45 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 40 41
M SBL 1 1 44
M SMT 1 OCH3
M SBV 1 44 -4.9815 7.4654
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 42 43
M SBL 2 1 46
M SMT 2 ^CH2OH
M SBV 2 46 -5.8699 7.8431
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 44 45
M SBL 3 1 48
M SMT 3 ^CH2OH
M SBV 3 48 -5.7567 7.4342
S SKP 8
ID FL3FFCGS0013
KNApSAcK_ID C00004431
NAME 8-Hydroxyluteolin 4'-methyl ether 7-allosyl-(1->2)-glucoside
CAS_RN 114611-04-0
FORMULA C28H32O17
EXACTMASS 640.163949598
AVERAGEMASS 640.54348
SMILES C(CO)(C1O)OC(Oc(c5)c(c(O3)c(c5O)C(C=C(c(c4)ccc(OC)c4O)3)=O)O)C(OC(C2O)OC(C(C2O)O)CO)C1O
M END
