Mol:FL3FAAGS0023
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
42 46 0 0 0 0 0 0 0 0999 V2000
-0.2157 0.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2157 -0.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3406 -0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8969 -0.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8969 0.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3406 0.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4532 -0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0095 -0.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0095 0.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4532 0.8664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4532 -0.9192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5656 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1326 0.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6996 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6996 1.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1326 1.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5656 1.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7718 0.8662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3406 -1.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2664 1.8482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1862 0.8047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6705 0.1240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9280 0.4128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2116 0.4205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7322 0.9413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4907 0.6689 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.7627 0.4718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6603 -0.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2406 -0.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3260 -2.7515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3828 -2.1014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5300 -2.1439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2739 -1.3896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8194 -0.8360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5529 -0.8999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8317 -1.6559 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.9779 -2.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4534 -1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0997 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1716 2.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6942 -1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5636 -1.6442 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
31 32 1 1 0 0 0
32 33 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
32 37 1 0 0 0 0
33 38 1 0 0 0 0
30 31 1 0 0 0 0
34 29 1 0 0 0 0
24 18 1 0 0 0 0
26 39 1 0 0 0 0
39 40 1 0 0 0 0
36 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 -3.5079 -0.0775
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 -2.7862 1.4763
S SKP 8
ID FL3FAAGS0023
KNApSAcK_ID C00004159
NAME Apigenin 7-sophoroside
CAS_RN 52073-83-3
FORMULA C27H30O15
EXACTMASS 594.15847029
AVERAGEMASS 594.5181
SMILES c(c13)c(O[C@H](O5)[C@H]([C@@H](O)[C@H](C5CO)O)O[C@H](O4)[C@H]([C@@H](O)[C@H](C4CO)O)O)cc(c(C(C=C(O3)c(c2)ccc(c2)O)=O)1)O
M END
