Mol:FL7ARXGL0006
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
46 51 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
0.7207 0.1037 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
1.7366 -0.4175 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.9191 -0.5281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5836 -1.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9062 -1.7763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7238 -1.6658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0593 -1.1768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.0300 -2.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9513 -3.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5697 -2.1991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5778 -1.1066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1832 -0.0979 0.0000 O 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
-0.2451 -3.3948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4650 -3.3948 0.0000 C 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
28 29 1 0 0 0 0
29 30 1 1 0 0 0
31 30 1 1 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 28 1 0 0 0 0
31 34 1 0 0 0 0
34 35 1 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
28 38 1 0 0 0 0
29 22 1 0 0 0 0
21 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 21 1 0 0 0 0
41 44 1 0 0 0 0
42 45 1 0 0 0 0
45 46 1 0 0 0 0
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 34 35
M SBL 4 1 37
M SMT 4 CH2OH
M SVB 4 37 2.5197 -2.0279
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 45 46
M SBL 3 1 50
M SMT 3 OCH3
M SVB 3 50 -0.2451 -3.3948
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 26 27
M SBL 2 1 29
M SMT 2 OCH3
M SVB 2 29 2.6733 1.4902
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 23 24
M SBL 1 1 26
M SMT 1 OCH3
M SVB 1 26 1.5275 3.4835
S SKP 8
ID FL7ARXGL0006
KNApSAcK_ID C00011189
NAME Malvidin 3-glucoside-4-vinylguaiacol
CAS_RN 388089-40-5
FORMULA C32H31O14
EXACTMASS 639.1713807
AVERAGEMASS 639.58014
SMILES O(c(c(c(c6)cc(OC)c(c(OC)6)O)5)c(C=2)c(c4[o+1]5)c(cc(c4)O)OC2c(c3)cc(OC)c(c3)O)[C@H](O1)C(O)C(O)[C@@H](O)[C@H]1CO
M END
