Mol:FL3FAAGS0034
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
42 46 0 0 0 0 0 0 0 0999 V2000
0.2539 0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2539 -0.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8102 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3665 -0.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3665 0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8102 0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9228 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4791 -0.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4791 0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9228 0.7484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9228 -1.0372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0352 0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6022 0.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1692 0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1692 1.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6022 1.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0352 1.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3022 0.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8102 -1.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7360 1.7302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6147 0.6161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1801 0.0424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5541 0.2858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9502 0.2923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3890 0.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0284 0.5017 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.5031 0.2828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8577 0.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1955 -0.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1608 0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7360 0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7360 -0.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1608 -0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5856 -0.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1608 1.0888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1608 -1.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5856 -1.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0104 -1.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0104 -0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4353 -1.7303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2689 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6019 1.9797 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
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 18 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
30 35 2 0 0 0 0
33 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 34 1 0 0 0 0
27 30 1 0 0 0 0
38 40 1 0 0 0 0
26 41 1 0 0 0 0
41 42 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 41 42
M SBL 1 1 45
M SMT 1 CH2OH
M SVB 1 45 -2.2689 1.2346
S SKP 8
ID FL3FAAGS0034
KNApSAcK_ID C00004170
NAME Apigenin 7-(4''-Z-p-coumarylglucoside)
CAS_RN -
FORMULA C30H26O12
EXACTMASS 578.1424262959999
AVERAGEMASS 578.5202400000001
SMILES O[C@H]([C@@H]1O)[C@@H](OC(C=Cc(c5)ccc(c5)O)=O)C(O[C@H]1Oc(c4)cc(c(c43)C(=O)C=C(O3)c(c2)ccc(O)c2)O)CO
M END
