Mol:FL7AACGL0113
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
60 65 0 0 0 0 0 0 0 0999 V2000
-3.4108 2.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4108 1.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6963 1.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9818 1.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9818 2.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6963 2.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2673 1.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5529 1.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5529 2.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2673 2.8405 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.2237 2.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9381 2.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6526 2.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6526 3.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9381 4.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2237 3.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2928 4.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0913 1.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9907 2.7628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6963 0.4278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2975 2.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6616 1.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4681 1.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5122 2.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9702 3.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 2.8696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1194 2.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5136 2.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1035 1.7020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9745 0.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0846 1.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0695 1.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6120 -1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1966 -1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2512 -0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7179 0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0908 0.3278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1455 -0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7509 -0.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3069 -1.7879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1913 -1.3551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8038 -0.5536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0695 -0.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3560 -0.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3560 0.3868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6425 -0.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9290 -0.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9290 0.3868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2155 -0.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8397 -3.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0151 -3.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2355 -2.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8519 -2.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0273 -2.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2235 -2.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8023 -2.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2932 -2.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6902 -4.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4741 -3.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6843 -3.1821 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
8 18 1 0 0 0 0
1 19 1 0 0 0 0
3 20 1 0 0 0 0
13 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
27 28 1 0 0 0 0
28 29 1 0 0 0 0
22 30 1 0 0 0 0
23 31 1 0 0 0 0
24 32 1 0 0 0 0
25 17 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 38 1 0 0 0 0
38 33 1 0 0 0 0
38 39 1 0 0 0 0
33 40 1 0 0 0 0
34 41 1 0 0 0 0
35 42 1 0 0 0 0
36 18 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 39 1 0 0 0 0
50 51 1 1 0 0 0
51 52 1 1 0 0 0
53 52 1 1 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 50 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
50 58 1 0 0 0 0
51 59 1 0 0 0 0
52 60 1 0 0 0 0
53 41 1 0 0 0 0
S SKP 8
ID FL7AACGL0113
KNApSAcK_ID C00014773
NAME Cyanidin 3-(3-glucosyl-6-malonylglucoside)-4'-glucoside
CAS_RN 651768-27-3
FORMULA C36H43O24
EXACTMASS 859.2144273040001
AVERAGEMASS 859.71222
SMILES C(=O)(CC(O)=O)OCC(O1)C(O)C(OC(O6)C(O)C(O)C(O)C6CO)C(C(Oc(c(c(c5)ccc(c5O)OC(O4)C(C(O)C(O)C4CO)O)2)cc(c3O)c(cc(O)c3)[o+1]2)1)O
M END
