Mol:FL5FADGS0017
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-0.4856 -4.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0065 -4.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6101 -4.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7217 -4.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2296 -3.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3741 -3.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3253 -3.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4368 -3.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9447 -2.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3411 -2.9767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7089 -4.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0543 -1.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6695 -1.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7831 -1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 -0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6664 -0.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5527 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1020 -5.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9244 0.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2066 -4.7241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0623 -3.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6110 1.6386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9201 2.1740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3257 2.0041 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.7276 2.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4184 1.6386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0129 1.8084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0129 2.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1403 1.6849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3290 2.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6308 2.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1446 0.9594 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.8438 0.4383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4223 0.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0043 0.4383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3052 0.9594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7266 0.7941 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.5859 0.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9648 1.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7392 0.7088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2039 0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2039 -0.6790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4073 -0.2818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0036 0.6331 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
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
3 18 1 0 0 0 0
19 15 1 0 0 0 0
4 3 1 0 0 0 0
1 20 1 0 0 0 0
21 8 1 0 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 26 1 0 0 0 0
26 27 1 1 0 0 0
27 22 1 1 0 0 0
27 28 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
24 31 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
34 35 1 1 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 32 1 0 0 0 0
32 38 1 0 0 0 0
37 39 1 0 0 0 0
36 40 1 0 0 0 0
33 19 1 0 0 0 0
38 26 1 0 0 0 0
35 41 1 0 0 0 0
41 42 1 0 0 0 0
16 43 1 0 0 0 0
43 44 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 41 42
M SBL 2 1 45
M SMT 2 CH2OH
M SVB 2 45 3.3572 0.465
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 43 44
M SBL 1 1 47
M SMT 1 OCH3
M SVB 1 47 0.3688 1.0759
S SKP 8
ID FL5FADGS0017
KNApSAcK_ID C00005564
NAME Isorhamnetin 4'-neohesperidoside;Crosatoside A;Quercetin 3'-methyl ether 4'-rhamnosyl-(1->2)-glucoside
CAS_RN 139742-27-1
FORMULA C28H32O16
EXACTMASS 624.1690349759999
AVERAGEMASS 624.54408
SMILES [C@H](OC([C@H](Oc(c3)c(OC)cc(C(O5)=C(C(=O)c(c54)c(cc(c4)O)O)O)c3)2)C(O)[C@@H](O)[C@H](O2)CO)([C@H]1O)OC(C)[C@H]([C@H]1O)O
M END
