Mol:FL3FACGS0039
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
42 46 0 0 0 0 0 0 0 0999 V2000
-3.4568 -1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4568 -1.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0057 -1.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5546 -1.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5546 -1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0057 -0.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1036 -1.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6525 -1.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6525 -1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1036 -0.8954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1036 -2.3432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2016 -0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7419 -1.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2822 -0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2822 -0.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7419 -0.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2016 -0.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9763 -0.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0057 -2.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3122 -0.0216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7419 0.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6418 0.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2542 -0.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9996 -0.2635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7496 -0.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1373 0.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3918 -0.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9219 0.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6988 0.5136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6967 -0.1280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1004 1.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4631 2.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7656 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0639 2.0360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7011 1.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3987 1.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3987 2.3774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7026 1.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0288 1.8844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1237 2.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2618 -0.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9763 -0.8623 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
18 1 1 0 0 0 0
3 19 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
22 23 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 22 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
23 20 1 0 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 1 0 0 0
36 31 1 1 0 0 0
36 37 1 0 0 0 0
31 38 1 0 0 0 0
32 39 1 0 0 0 0
33 40 1 0 0 0 0
35 28 1 0 0 0 0
25 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 SBV 1 45 -8.9175 3.5835
S SKP 8
ID FL3FACGS0039
KNApSAcK_ID C00004299
NAME Luteolin 4'-neohesperidoside
CAS_RN 70404-48-7
FORMULA C27H30O15
EXACTMASS 594.15847029
AVERAGEMASS 594.5181
SMILES c(O)(c1)cc(c(C5=O)c1OC(=C5)c(c4)cc(O)c(c4)OC(O2)C(OC(O3)C(C(O)C(O)C(C)3)O)C(O)C(O)C2CO)O
M END
