Mol:FL3FACCS0012
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
38 41 0 0 0 0 0 0 0 0999 V2000
-0.5389 0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5389 -0.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0174 -0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5737 -0.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5737 0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0174 0.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1300 -0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6863 -0.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6863 0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1300 0.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1300 -1.1119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0174 -1.2532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0923 -0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5767 -1.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0610 -0.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3598 -0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8548 -0.4312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4117 -0.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7918 -0.7218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2190 -1.1944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5069 -1.3129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0950 0.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7853 -0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7853 0.7241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2952 1.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7415 0.7607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2952 1.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2056 0.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7344 0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2631 0.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2631 1.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7344 1.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2056 1.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7918 1.7361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7344 2.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5069 -2.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9546 -2.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0156 -2.3466 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
3 12 1 0 0 0 0
13 14 1 1 0 0 0
14 15 1 1 0 0 0
16 15 1 1 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 13 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
2 16 1 0 0 0 0
1 22 1 0 0 0 0
18 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 28 1 0 0 0 0
31 34 1 0 0 0 0
9 28 1 0 0 0 0
32 35 1 0 0 0 0
21 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
S SKP 8
ID FL3FACCS0012
KNApSAcK_ID C00006163
NAME Isoorientin 2'',6''-diacetate;2'',6''-Di-O-acetylisoorientin
CAS_RN 131507-98-7
FORMULA C25H24O13
EXACTMASS 532.121690854
AVERAGEMASS 532.45026
SMILES C(O1)(c(c2O)c(O)c(C(=O)3)c(OC(c(c4)cc(c(c4)O)O)=C3)c2)C(C(C(C1COC(C)=O)O)O)OC(C)=O
M END
