Mol:FL1AACGS0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
-0.0120 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0120 0.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5312 1.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0505 0.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0505 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5312 -0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5582 0.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9106 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5582 0.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5697 1.1063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3523 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2362 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5365 -0.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1370 -0.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4373 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1370 1.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5365 1.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0368 0.5068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7025 -0.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5230 1.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1518 0.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6173 0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1016 0.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4763 1.1479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9439 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0368 0.7530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7304 0.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3111 0.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4368 1.5460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5313 -0.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5330 -0.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1618 -1.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6273 -1.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1116 -1.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4863 -0.7908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9539 -1.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0468 -1.1858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7404 -1.4073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3211 -1.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3424 1.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5455 1.4718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3524 -0.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5555 -0.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
1 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 2 1 0 0 0 0
4 10 1 0 0 0 0
8 11 2 0 0 0 0
11 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
15 18 1 0 0 0 0
7 19 2 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
22 28 1 0 0 0 0
23 10 1 0 0 0 0
16 29 1 0 0 0 0
6 30 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 39 1 0 0 0 0
30 34 1 0 0 0 0
25 40 1 0 0 0 0
40 41 1 0 0 0 0
36 42 1 0 0 0 0
42 43 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 40 41
M SBL 1 1 44
M SMT 1 ^CH2OH
M SBV 1 44 -6.9857 6.6630
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 42 43
M SBL 2 1 46
M SMT 2 ^CH2OH
M SBV 2 46 -6.9857 6.6630
S SKP 8
ID FL1AACGS0005
KNApSAcK_ID C00008049
NAME Aureusidin 4,6-diglucoside
CAS_RN 89648-26-0
FORMULA C27H30O16
EXACTMASS 610.153384912
AVERAGEMASS 610.5175
SMILES c(c(C=c(o5)c(c(c45)c(cc(c4)OC(C3O)OC(CO)C(C(O)3)O)OC(C2O)OC(CO)C(C2O)O)=O)1)c(c(O)cc1)O
M END
