Mol:FL7ABCGL0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 36 0 0 0 0 0 0 0 0999 V2000 | + | 33 36 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.0631 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0631 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0631 -0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0631 -0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5068 -1.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5068 -1.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9505 -0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9505 -0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9505 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9505 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5068 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5068 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3942 -1.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3942 -1.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8379 -0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8379 -0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8379 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8379 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3942 0.2464 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -1.3942 0.2464 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2818 0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2818 0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2852 -0.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2852 -0.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8522 0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8522 0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8522 0.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8522 0.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2852 1.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2852 1.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2818 0.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2818 0.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2852 1.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2852 1.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0448 -1.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0448 -1.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6192 0.2463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6192 0.2463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4190 1.2282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4190 1.2282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2218 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2218 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8203 -1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8203 -1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5923 -1.2827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5923 -1.2827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3689 -1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3689 -1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7705 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7705 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9984 -1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9984 -1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4295 -0.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4295 -0.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5782 -0.4488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5782 -0.4488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3497 -1.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3497 -1.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9432 -1.1989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9432 -1.1989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2287 -1.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2287 -1.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9047 -1.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9047 -1.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6192 -1.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6192 -1.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 2 0 0 0 0 | + | 4 5 2 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 1 2 0 0 0 0 | + | 6 1 2 0 0 0 0 |
| − | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 9 11 1 0 0 0 0 | + | 9 11 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 15 17 1 0 0 0 0 | + | 15 17 1 0 0 0 0 |
| − | 18 8 1 0 0 0 0 | + | 18 8 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 14 20 1 0 0 0 0 | + | 14 20 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 22 18 1 0 0 0 0 | + | 22 18 1 0 0 0 0 |
| − | 3 30 1 0 0 0 0 | + | 3 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 24 32 1 0 0 0 0 | + | 24 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 30 31 | + | M SAL 1 2 30 31 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 33 -7.6204 4.8590 | + | M SBV 1 33 -7.6204 4.8590 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 32 33 | + | M SAL 2 2 32 33 |
| − | M SBL 2 1 35 | + | M SBL 2 1 35 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SBV 2 35 -6.6482 5.0526 | + | M SBV 2 35 -6.6482 5.0526 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7ABCGL0001 | + | ID FL7ABCGL0001 |
| − | KNApSAcK_ID C00006678 | + | KNApSAcK_ID C00006678 |
| − | NAME 5-Methylcyanidin 3-glucoside | + | NAME 5-Methylcyanidin 3-glucoside |
| − | CAS_RN 64164-89-2 | + | CAS_RN 64164-89-2 |
| − | FORMULA C22H23O11 | + | FORMULA C22H23O11 |
| − | EXACTMASS 463.124036578 | + | EXACTMASS 463.124036578 |
| − | AVERAGEMASS 463.41142 | + | AVERAGEMASS 463.41142 |
| − | SMILES c(c4O)c(c(c(c4)OC)1)[o+1]c(c(c3)ccc(c3O)O)c(OC(C(O)2)OC(CO)C(C2O)O)c1 | + | SMILES c(c4O)c(c(c(c4)OC)1)[o+1]c(c(c3)ccc(c3O)O)c(OC(C(O)2)OC(CO)C(C2O)O)c1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
-3.0631 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0631 -0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5068 -1.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9505 -0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9505 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5068 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3942 -1.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8379 -0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8379 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3942 0.2464 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.2818 0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2852 -0.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8522 0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8522 0.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2852 1.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2818 0.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2852 1.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0448 -1.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6192 0.2463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4190 1.2282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2218 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8203 -1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5923 -1.2827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3689 -1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7705 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9984 -1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4295 -0.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5782 -0.4488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3497 -1.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9432 -1.1989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2287 -1.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9047 -1.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6192 -1.8828 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
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
15 17 1 0 0 0 0
18 8 1 0 0 0 0
1 19 1 0 0 0 0
14 20 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 18 1 0 0 0 0
3 30 1 0 0 0 0
30 31 1 0 0 0 0
24 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 OCH3
M SBV 1 33 -7.6204 4.8590
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 35
M SMT 2 CH2OH
M SBV 2 35 -6.6482 5.0526
S SKP 8
ID FL7ABCGL0001
KNApSAcK_ID C00006678
NAME 5-Methylcyanidin 3-glucoside
CAS_RN 64164-89-2
FORMULA C22H23O11
EXACTMASS 463.124036578
AVERAGEMASS 463.41142
SMILES c(c4O)c(c(c(c4)OC)1)[o+1]c(c(c3)ccc(c3O)O)c(OC(C(O)2)OC(CO)C(C2O)O)c1
M END
