Mol:FL3FAACS0035
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-0.3017 1.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3017 1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2546 0.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8109 1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8109 1.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2546 2.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3672 0.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9235 1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9235 1.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3672 2.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2546 0.0959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8578 2.0226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4840 2.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0128 1.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5416 2.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5416 2.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0128 2.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4840 2.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0703 2.9614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5045 1.0828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1126 0.4434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5970 0.7528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9370 0.6291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3907 1.1241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9476 0.8559 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.0927 1.1343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8476 0.1008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2220 0.1034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2220 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8554 -1.1057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0081 -1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3672 0.0926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0474 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5173 -2.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0350 -1.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5528 -2.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5528 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0350 -2.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5173 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0703 -2.9613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9100 -1.4459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4099 -0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1487 1.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1038 2.0392 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
3 11 1 0 0 0 0
1 12 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
9 13 1 0 0 0 0
16 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 2 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
7 32 2 0 0 0 0
31 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 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
37 40 1 0 0 0 0
36 41 1 0 0 0 0
41 42 1 0 0 0 0
25 43 1 0 0 0 0
43 44 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 43 44
M SBL 2 1 47
M SMT 2 CH2OH
M SVB 2 47 -2.1487 1.743
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 41 42
M SBL 1 1 45
M SMT 1 OCH3
M SVB 1 45 -3.91 -1.4459
S SKP 8
ID FL3FAACS0035
KNApSAcK_ID C00006303
NAME Vitexin 2''-O-(E)-ferulate
CAS_RN 64763-03-7
FORMULA C31H28O13
EXACTMASS 608.152990982
AVERAGEMASS 608.5462200000001
SMILES Oc(c3)c([C@@H]([C@@H](OC(=O)C=Cc(c5)ccc(c5OC)O)4)OC([C@H](O)[C@H](O)4)CO)c(O)c(c23)C(=O)C=C(O2)c(c1)ccc(c1)O
M END
