Mol:FL5FACGL0057
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-2.7098 0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7098 0.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1535 0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5972 0.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5972 0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1535 1.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0409 0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4846 0.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4846 0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0409 1.2880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0409 -0.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0715 1.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6385 0.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2055 1.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2055 1.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6385 2.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0715 1.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1535 -0.6388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9992 2.3219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2047 1.2880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1292 -0.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6385 2.9245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8601 0.2644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3025 -0.3196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9396 -0.0718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5955 -0.1477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1076 0.3816 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.5503 0.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6128 -0.3532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3046 -0.6846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4912 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0628 -1.2441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9466 -1.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5747 -0.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9466 -1.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4323 -2.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4323 -2.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8848 -2.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3373 -2.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3373 -2.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8848 -1.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -2.9170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4578 0.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5658 1.5302 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
19 15 1 0 0 0 0
20 1 1 0 0 0 0
21 8 1 0 0 0 0
16 22 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
24 29 1 0 0 0 0
25 30 1 0 0 0 0
21 23 1 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
26 34 1 0 0 0 0
33 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 40 1 0 0 0 0
40 41 2 0 0 0 0
41 36 1 0 0 0 0
39 42 1 0 0 0 0
27 43 1 0 0 0 0
43 44 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 43 44
M SBL 1 1 47
M SMT 1 CH2OH
M SVB 1 47 2.4903 0.3736
S SKP 8
ID FL5FACGL0057
KNApSAcK_ID C00005959
NAME Quercetin 3-(2''-p-coumarylglucoside)
CAS_RN 115909-21-2
FORMULA C30H26O14
EXACTMASS 610.13225554
AVERAGEMASS 610.51904
SMILES c(c1)c(C(=C3O[C@@H](O4)[C@H](OC(C=Cc(c5)ccc(c5)O)=O)[C@H](O)[C@H](O)C(CO)4)Oc(c2)c(C3=O)c(O)cc(O)2)cc(c1O)O
M END
