Mol:FL7AACGA0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
-1.9504 0.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9504 -0.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3941 -0.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8378 -0.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8378 0.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3941 0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2815 -0.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2748 -0.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2748 0.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2815 0.6656 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.8309 0.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3979 0.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9648 0.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9648 1.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3979 1.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8309 1.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5317 1.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5065 0.6655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3941 -1.2612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8513 -0.7281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3979 2.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5519 -1.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1502 -1.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5718 -1.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0137 -1.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4193 -1.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9253 -1.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1080 -1.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7764 -2.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2404 -2.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0860 -0.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7794 -1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3690 -1.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9622 -1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4397 -0.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6792 -0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6752 -0.9159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9220 -0.5538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4084 -0.2855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0297 -1.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8266 -0.9891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3935 -1.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1080 -1.7444 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 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 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 11 1 0 0 0 0
14 17 1 0 0 0 0
1 18 1 0 0 0 0
3 19 1 0 0 0 0
8 20 1 0 0 0 0
15 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 19 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 1 0 0 0
33 34 1 1 0 0 0
35 34 1 1 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
31 37 1 0 0 0 0
36 38 1 0 0 0 0
35 39 1 0 0 0 0
32 20 1 0 0 0 0
27 40 1 0 0 0 0
40 41 1 0 0 0 0
34 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 -6.1757 5.8372
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 -5.6400 5.4438
S SKP 8
ID FL7AACGA0004
KNApSAcK_ID C00006664
NAME Cyanidin 3-galactoside-5-glucoside
CAS_RN 28454-88-8
FORMULA C27H31O16
EXACTMASS 611.161209944
AVERAGEMASS 611.52544
SMILES Oc(c(O)1)ccc(c(c4OC(O5)C(C(O)C(C5CO)O)O)[o+1]c(c3)c(c4)c(cc3O)OC(O2)C(C(C(O)C2CO)O)O)c1
M END
