Mol:FL7AACGL0125
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
38 41 0 0 0 0 0 0 0 0999 V2000
-0.4206 -1.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1351 -0.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1351 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8496 -1.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4206 0.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8496 0.5774 0.0000 O 0 3 0 0 0 5 0 0 0 0 0 0
-2.5641 -0.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4206 1.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2939 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5641 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2785 -1.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2939 1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0084 0.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2786 0.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9930 -0.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2786 -1.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0084 1.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2939 2.6399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9930 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7228 1.8149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7075 0.5774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2812 -2.2228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6425 -2.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9281 -1.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8320 -1.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4195 -2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3786 -2.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1718 -2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7594 -1.5512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0387 -1.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9620 -2.6399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6289 -1.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2778 -1.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2782 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9923 -2.2758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9930 -0.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9930 0.2006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7075 -1.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 0
3 5 1 0
3 6 2 0
4 7 1 0
5 8 2 0
5 9 1 0
6 10 1 0
7 10 1 0
7 11 2 0
8 12 1 0
9 13 2 0
10 14 2 0
11 15 1 0
11 16 1 0
12 17 2 0
12 18 1 0
13 17 1 0
14 19 1 0
15 19 2 0
17 20 1 0
19 21 1 0
23 24 1 0
25 26 1 1
27 26 1 1
28 27 1 1
28 29 1 0
29 30 1 0
30 25 1 0
28 24 1 0
27 31 1 0
25 32 1 0
33 34 1 0
33 35 2 0
34 36 1 0
36 37 1 0
36 38 2 0
23 33 1 0
22 26 1 0
1 30 1 0
M CHG 1 6 1
S SKP 9
AUTODRAW FALSE
ID FL7AACGL0125
KNApSAcK_ID
NAME Cyanidin 3-O- (6-O-malonyl-beta-D-glucopyranoside)
CAS_RN 171828-62-9
FORMULA C24H23O14
EXACTMASS 535.108780444
AVERAGEMASS 535.43102
SMILES OC(=O)CC(=O)OCC(O1)C(O)C(O)C(O)C1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
M END
