Mol:FL3FACDS0018
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
56 61 0 0 0 0 0 0 0 0999 V2000
-1.6593 0.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6593 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1030 -0.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5467 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5467 0.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1030 0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0096 -0.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5659 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5659 0.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0096 0.4922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0096 -1.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2154 0.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1030 -1.4347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2458 0.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8320 0.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4182 0.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4182 1.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8320 1.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2458 1.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0041 1.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2468 4.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6412 3.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8981 3.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9050 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3683 2.9142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0633 3.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7788 5.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6064 4.4643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2627 2.7099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8392 -0.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4680 -1.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9336 -0.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4178 -0.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7926 -0.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2602 -0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3531 -0.9949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0467 -1.2164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6273 -1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6273 -2.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2766 -2.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1439 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1439 -3.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4269 -3.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4269 -4.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8693 -4.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3118 -4.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3118 -3.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8693 -3.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2448 -4.4448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8241 0.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6386 3.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3531 3.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6586 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8617 -0.2761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3055 -4.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5910 -5.0185 0.0000 C 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
1 12 1 0 0 0 0
3 13 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 18 1 0 0 0 0
18 19 2 0 0 0 0
19 14 1 0 0 0 0
9 14 1 0 0 0 0
17 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
20 24 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 1 0 0 0
33 32 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 30 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
2 33 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 43 1 0 0 0 0
46 49 1 0 0 0 0
16 50 1 0 0 0 0
26 51 1 0 0 0 0
51 52 1 0 0 0 0
35 53 1 0 0 0 0
53 54 1 0 0 0 0
45 55 1 0 0 0 0
55 56 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 51 52
M SBL 1 1 56
M SMT 1 CH2OH
M SBV 1 56 -6.1330 7.1031
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 53 54
M SBL 2 1 58
M SMT 2 ^CH2OH
M SBV 2 58 -7.1067 7.5552
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 55 56
M SBL 3 1 60
M SMT 3 OCH3
M SBV 3 60 -7.1444 6.6103
S SKP 8
ID FL3FACDS0018
KNApSAcK_ID C00006331
NAME Isoorientin 4'-O-glucoside 2''-O-(E)-ferulate
CAS_RN 60077-50-1
FORMULA C37H38O19
EXACTMASS 786.200729034
AVERAGEMASS 786.68622
SMILES OC(C(CO)6)C(O)C(C(O6)Oc(c1)c(cc(C(=C5)Oc(c4C5=O)cc(O)c(c4O)C(C(OC(=O)C=Cc(c3)cc(OC)c(O)c3)2)OC(CO)C(C(O)2)O)c1)O)O
M END
