Mol:FL7AAIGL0011
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
41 44 0 0 0 0 0 0 0 0999 V2000
-3.8210 0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8210 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2647 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7084 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7084 0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2647 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1521 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5958 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5958 0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1521 0.9596 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-1.0397 0.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4727 0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0942 0.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0942 1.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4727 1.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0397 1.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3771 0.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9602 2.1143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2647 -0.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1797 -0.7247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3231 -0.7484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.0549 -1.2130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5707 -1.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0897 -1.2130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3579 -0.7484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8421 -0.8958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.0414 -0.3838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9838 -0.3670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6196 -0.4365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4921 -1.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2709 -2.4407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2498 -3.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8029 -3.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8009 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8809 -4.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4134 -4.3066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4907 -4.2001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1893 2.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2521 3.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0942 0.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0942 0.9595 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
21 22 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 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
22 20 1 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
15 38 1 0 0 0 0
38 39 1 0 0 0 0
13 40 1 0 0 0 0
40 41 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 40 41
M SBL 3 1 43
M SMT 3 OCH3
M SVB 3 43 0.3038 0.7532
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 38 39
M SBL 2 1 41
M SMT 2 OCH3
M SVB 2 41 -0.1893 2.5176
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 35 37 36
M SBL 1 1 38
M SMT 1 COOH
M SVB 1 38 3.9307 -1.9397
S SKP 8
ID FL7AAIGL0011
KNApSAcK_ID C00006902
NAME Malvidin 3-(6''-malonylglucoside)
CAS_RN 122856-12-6
FORMULA C26H27O15
EXACTMASS 579.134995194
AVERAGEMASS 579.48358
SMILES O([C@@H](C(O)4)O[C@H](COC(=O)CC(O)=O)[C@H](O)C4O)c(c3)c([o+1]c(c23)cc(O)cc2O)c(c1)cc(OC)c(c(OC)1)O
M END
