Mol:FL3FCDCS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
34 37 0 0 0 0 0 0 0 0999 V2000
-0.7799 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7799 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2236 -1.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3327 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3327 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2236 0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8890 -1.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4453 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4453 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8890 0.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8890 -1.6295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2236 -1.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1252 0.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7114 -0.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2976 0.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2976 0.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7114 1.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1252 0.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2976 0.9359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3332 -1.0520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8176 -1.6295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3020 -1.3202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6007 -1.4027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0957 -0.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6526 -1.2170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.8835 -1.3697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4600 -1.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9926 -1.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0043 1.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4541 2.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1371 0.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6370 1.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8345 -0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7929 -0.1682 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
3 12 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
9 13 1 0 0 0 0
16 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
2 23 1 0 0 0 0
22 28 1 0 0 0 0
17 29 1 0 0 0 0
29 30 1 0 0 0 0
1 31 1 0 0 0 0
31 32 1 0 0 0 0
25 33 1 0 0 0 0
33 34 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 33 34
M SBL 3 1 36
M SMT 3 CH2OH
M SVB 3 36 -2.8345 -0.4538
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 31 32
M SBL 2 1 34
M SMT 2 OCH3
M SVB 2 34 -1.1371 0.4536
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 32
M SMT 1 OCH3
M SVB 1 32 3.0043 1.856
S SKP 8
ID FL3FCDCS0002
KNApSAcK_ID C00006142
NAME Isoorientin 7,3'-dimethyl ether;7,3'-Di-O-methylisoorientin;6-beta-D-Glucopyranosyl-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one
CAS_RN 74198-15-5
FORMULA C23H24O11
EXACTMASS 476.13186161
AVERAGEMASS 476.43006
SMILES c(c4O)(cc(cc4)C(=C3)Oc(c1)c(C3=O)c(O)c([C@H](O2)[C@@H](O)[C@H]([C@H](C2CO)O)O)c1OC)OC
M END
