Mol:FL5FEAGS0003
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
34 37 0 0 0 0 0 0 0 0999 V2000
-0.6829 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6829 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1266 -0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4297 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4297 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1266 0.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9860 -0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5423 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5423 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9860 0.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9860 -1.3989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0984 0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6654 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2323 0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2323 1.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6654 1.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0984 1.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2390 0.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7992 1.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1266 -1.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2390 -0.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2217 -1.0418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8046 -1.5925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2039 -1.3589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6243 -1.3526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0454 -0.9313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5710 -1.2087 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.8859 -0.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1983 -2.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8597 -1.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9407 -0.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3727 -1.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5347 -0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3626 -0.1431 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
19 15 1 0 0 0 0
3 20 1 0 0 0 0
2 21 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 21 1 0 0 0 0
8 31 1 0 0 0 0
31 32 1 0 0 0 0
27 33 1 0 0 0 0
33 34 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 33 34
M SBL 2 1 36
M SMT 2 CH2OH
M SVB 2 36 -2.3248 -0.7666
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 OCH3
M SVB 1 34 1.9407 -0.9096
S SKP 8
ID FL5FEAGS0003
KNApSAcK_ID C00005312
NAME 6-Hydroxykaempferol 3-methyl ether 6-glucoside
CAS_RN 76060-28-1
FORMULA C22H22O12
EXACTMASS 478.111126168
AVERAGEMASS 478.40288000000004
SMILES O=C(C(OC)=3)c(c(OC3c(c4)ccc(c4)O)1)c(O)c(O[C@H](O2)[C@@H](O)[C@H]([C@H](C(CO)2)O)O)c(c1)O
M END
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