Mol:FL7ARXGL0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 49 0 0 0 0 0 0 0 0999 V2000
-1.3533 -1.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6496 -0.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6496 0.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3533 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0569 0.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0569 -0.7302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3533 1.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0569 1.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7606 1.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7606 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0541 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0541 1.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6496 1.7074 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.8374 1.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5275 1.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2176 1.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2176 2.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5275 2.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8374 2.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3337 1.6320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3533 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7092 0.0845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5275 3.4835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9855 3.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6259 2.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6733 1.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3337 1.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0441 -2.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0441 -2.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3533 -3.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6624 -2.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6624 -2.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3533 -3.9415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4396 -2.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2125 -2.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -1.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4939 -0.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7208 -0.7450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7946 -1.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3479 -1.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0452 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7784 -2.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9798 -2.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 -1.5568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 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 1 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
3 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 7 1 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 14 1 0 0 0 0
9 20 1 0 0 0 0
1 21 1 0 0 0 0
11 22 1 0 0 0 0
18 23 1 0 0 0 0
23 24 1 0 0 0 0
17 25 1 0 0 0 0
16 26 1 0 0 0 0
26 27 1 0 0 0 0
21 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 21 1 0 0 0 0
30 33 1 0 0 0 0
34 35 1 1 0 0 0
35 36 1 1 0 0 0
37 36 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 34 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
34 42 1 0 0 0 0
35 43 1 0 0 0 0
36 44 1 0 0 0 0
22 37 1 0 0 0 0
S SKP 8
ID FL7ARXGL0004
KNApSAcK_ID C00011187
NAME Malvidin 3-glucoside-4-vinylphenol
CAS_RN 388089-39-2
FORMULA C31H29O13
EXACTMASS 609.160816014
AVERAGEMASS 609.55416
SMILES OCC(O1)C(C(O)C(C1Oc(c54)c(c(c6)cc(OC)c(O)c(OC)6)[o+1]c(c52)cc(O)cc2OC(=C4)c(c3)ccc(c3)O)O)O
M END
