Mol:FL3FAAGS0029
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
42 46 0 0 0 0 0 0 0 0999 V2000
-3.0173 -0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0173 -1.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4610 -1.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9047 -1.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9047 -0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4610 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3484 -1.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7921 -1.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7921 -0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3484 -0.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3484 -2.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2360 -0.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3310 -0.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8979 -0.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8979 0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3310 0.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2360 0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5734 -0.5080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4610 -2.4347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4647 0.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 0.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2710 0.2719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4704 0.9694 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.2710 1.6712 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.8992 2.0340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7000 1.3364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1825 2.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8790 1.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9956 0.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0670 -0.7901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6952 -0.4274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9915 -0.2512 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.4834 0.2723 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.8551 -0.0904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5589 -0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4124 -0.0132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3005 0.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4833 0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4691 1.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2314 0.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0957 -1.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0957 -2.0773 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
3 19 1 0 0 0 0
15 20 1 0 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 1 0 0 0
26 21 1 1 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
18 22 1 0 0 0 0
23 29 1 0 0 0 0
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 1 0 0 0
35 30 1 1 0 0 0
34 20 1 0 0 0 0
31 36 1 0 0 0 0
32 37 1 0 0 0 0
33 38 1 0 0 0 0
26 39 1 0 0 0 0
39 40 1 0 0 0 0
30 41 1 0 0 0 0
41 42 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 41 42
M SBL 2 1 45
M SMT 2 CH2OH
M SVB 2 45 3.4816 -0.9963
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 39 40
M SBL 1 1 43
M SMT 1 CH2OH
M SVB 1 43 -4.2809 1.9106
S SKP 8
ID FL3FAAGS0029
KNApSAcK_ID C00004165
NAME Apigenin 7,4'-diglucoside;7-(beta-D-glucopyranosyloxy)-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-4H-1-benzopyran-4-one
CAS_RN 31737-50-5
FORMULA C27H30O15
EXACTMASS 594.15847029
AVERAGEMASS 594.5181
SMILES C(C(O)1)(O)[C@@H]([C@H](CO)O[C@@H]1Oc(c2)cc(O)c(C5=O)c2OC(=C5)c(c3)ccc(O[C@H](O4)C(O)C(O)[C@@H](O)[C@H]4CO)c3)O
M END
