Mol:FL7AAIGL0039
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
49 53 0 0 0 0 0 0 0 0999 V2000
-2.0823 0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0823 -0.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3678 -0.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6534 -0.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6534 0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3678 0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0611 -0.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7756 -0.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7756 0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0611 0.9713 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.5521 1.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2666 0.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9811 1.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9811 1.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2666 2.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5521 1.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6212 2.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6623 0.8937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3678 -1.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6460 0.6232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2666 2.9223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8248 3.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3631 1.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4258 -0.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0123 -2.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8039 -2.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2382 -2.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7435 -2.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2260 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3126 -1.9925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0047 -3.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3003 -2.9164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5550 -2.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8799 -1.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4672 -2.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6689 -2.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8754 -2.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2880 -1.5918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0864 -1.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2434 -1.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7232 -0.9380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3631 -2.0574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9159 -2.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8404 -2.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7232 -0.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2073 -0.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3222 -0.0500 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
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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
13 20 1 0 0 0 0
15 21 1 0 0 0 0
21 22 1 0 0 0 0
20 23 1 0 0 0 0
8 24 1 0 0 0 0
25 26 1 1 0 0 0
26 27 1 1 0 0 0
28 27 1 1 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
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30 31 1 0 0 0 0
31 32 1 0 0 0 0
25 33 1 0 0 0 0
26 34 1 0 0 0 0
27 35 1 0 0 0 0
28 24 1 0 0 0 0
36 37 1 1 0 0 0
37 38 1 1 0 0 0
39 38 1 1 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 36 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
36 44 1 0 0 0 0
37 45 1 0 0 0 0
38 46 1 0 0 0 0
39 19 1 0 0 0 0
43 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
S SKP 8
ID FL7AAIGL0039
KNApSAcK_ID C00014830
NAME Malvidin 3-glucoside-5-(6-acetylglucoside)
CAS_RN -
FORMULA C30H35O19
EXACTMASS 699.1772539379999
AVERAGEMASS 699.5875000000001
SMILES O(C(O5)C(C(C(O)C(CO)5)O)O)c(c(c(c4)cc(c(O)c4OC)OC)1)cc(c2OC(C(O)3)OC(COC(O)=O)C(C3O)O)c(cc(O)c2)[o+1]1
M END
