Mol:FL7AACGL0014
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
-3.9210 -0.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9210 -0.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3647 -1.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8084 -0.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8084 -0.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3647 0.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2521 -1.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6958 -0.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6958 -0.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2521 0.2367 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-1.1397 0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5728 -0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0058 0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0058 0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5728 1.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1397 0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5610 1.2185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3647 -1.6901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5728 1.8731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5115 -1.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5340 -0.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1463 -1.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8918 -1.3060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6417 -1.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0295 -0.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2840 -1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1860 -1.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5909 -0.5289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5888 -1.1705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4771 0.2366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1427 1.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7551 0.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5005 1.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2505 0.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6382 1.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8927 1.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4227 1.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1997 1.9048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1976 1.2632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1539 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8684 -1.9048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7627 0.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4771 0.5289 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
3 18 1 0 0 0 0
15 19 1 0 0 0 0
21 22 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 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
22 20 1 0 0 0 0
20 8 1 0 0 0 0
1 30 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
17 32 1 0 0 0 0
24 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 -7.5297 5.0366
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 -7.5297 5.0366
S SKP 8
ID FL7AACGL0014
KNApSAcK_ID C00006669
NAME Cyanidin 3,4'-diglucoside
CAS_RN 27459-78-5
FORMULA C27H31O16
EXACTMASS 611.161209944
AVERAGEMASS 611.52544
SMILES O(C(O5)C(C(C(O)C(CO)5)O)O)c(c1)c(cc(c([o+1]2)c(OC(O4)C(C(O)C(C4CO)O)O)cc(c3O)c2cc(O)c3)c1)O
M END
