Mol:FL7AACGL0045
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
49 53 0 0 0 0 0 0 0 0999 V2000
-2.1895 0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1895 -0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6332 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0769 -0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0769 0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6332 0.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5206 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0357 -0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0357 0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5206 0.8997 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.5918 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1587 0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7257 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7257 1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1587 1.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5918 1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7456 0.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2925 1.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6332 -1.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4518 -0.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1587 2.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7920 -1.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4208 -1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8863 -1.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3706 -1.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7453 -1.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2130 -1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9994 -1.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5801 -2.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6778 -0.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7123 -0.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4115 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9900 -0.7989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5720 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8728 -0.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2943 -0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1536 -0.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5325 -0.1960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5762 -0.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1235 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4681 -1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0392 -1.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6287 -1.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0392 -2.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6778 -0.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1709 0.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6287 -0.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1709 0.6075 0.0000 C 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
1 17 1 0 0 0 0
14 18 1 0 0 0 0
3 19 1 0 0 0 0
20 8 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
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27 22 1 0 0 0 0
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23 29 1 0 0 0 0
24 30 1 0 0 0 0
27 31 1 0 0 0 0
25 19 1 0 0 0 0
32 33 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 32 1 0 0 0 0
32 38 1 0 0 0 0
37 39 1 0 0 0 0
36 40 1 0 0 0 0
35 41 1 0 0 0 0
33 20 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 2 0 0 0 0
31 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
S SKP 8
ID FL7AACGL0045
KNApSAcK_ID C00006816
NAME Cyanidin 3,5-di-(6-acetylglucoside)
CAS_RN 161992-98-9
FORMULA C31H35O18
EXACTMASS 695.182339316
AVERAGEMASS 695.5988
SMILES OC(C1O)C(O)C(COC(C)=O)OC1Oc(c24)cc(cc([o+1]c(c(OC(O5)C(C(C(O)C5COC(C)=O)O)O)c4)c(c3)cc(c(O)c3)O)2)O
M END
