Mol:FL7AECGL0001
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 |
| − | -2.6885 0.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6885 0.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6885 -0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6885 -0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1322 -0.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1322 -0.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5759 -0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5759 -0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5759 0.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5759 0.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1322 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1322 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0196 -0.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0196 -0.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4633 -0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4633 -0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4633 0.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4633 0.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0196 0.4884 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -1.0196 0.4884 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0928 0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0928 0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6598 0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6598 0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2268 0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2268 0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2268 1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2268 1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6598 1.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6598 1.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0928 1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0928 1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6598 2.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6598 2.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2446 0.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2446 0.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7936 1.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7936 1.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1322 -1.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1322 -1.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0472 -1.1959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0472 -1.1959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4557 -1.2197 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.4557 -1.2197 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.1875 -1.6842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.1875 -1.6842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.7033 -1.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7033 -1.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2222 -1.6842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.2222 -1.6842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.4905 -1.2197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.4905 -1.2197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.9746 -1.3670 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.9746 -1.3670 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.0912 -0.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0912 -0.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0117 -0.9439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0117 -0.9439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9104 -1.0668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9104 -1.0668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2446 -0.7962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2446 -0.7962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0774 -2.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0774 -2.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0561 -3.2023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0561 -3.2023 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 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 14 19 1 0 0 0 0 | + | 14 19 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 21 8 1 0 0 0 0 | + | 21 8 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 26 25 1 1 0 0 0 | + | 26 25 1 1 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 27 29 1 0 0 0 0 | + | 27 29 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
| − | 23 21 1 0 0 0 0 | + | 23 21 1 0 0 0 0 |
| − | 2 31 1 0 0 0 0 | + | 2 31 1 0 0 0 0 |
| − | 25 32 1 0 0 0 0 | + | 25 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 32 33 | + | M SAL 1 2 32 33 |
| − | M SBL 1 1 35 | + | M SBL 1 1 35 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 35 2.5301 -1.7123 | + | M SVB 1 35 2.5301 -1.7123 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AECGL0001 | + | ID FL7AECGL0001 |
| − | KNApSAcK_ID C00006694 | + | KNApSAcK_ID C00006694 |
| − | NAME 6-Hydroxycyanidin 3-glucoside | + | NAME 6-Hydroxycyanidin 3-glucoside |
| − | CAS_RN 99124-24-0,478693-93-5 | + | CAS_RN 99124-24-0,478693-93-5 |
| − | FORMULA C21H21O12 | + | FORMULA C21H21O12 |
| − | EXACTMASS 465.103301136 | + | EXACTMASS 465.103301136 |
| − | AVERAGEMASS 465.38424 | + | AVERAGEMASS 465.38424 |
| − | SMILES C([C@@H]1Oc(c(c(c4)cc(c(O)c4)O)2)cc(c(O)3)c(cc(O)c3O)[o+1]2)(O)C(O)[C@@H](O)[C@H](O1)CO | + | SMILES C([C@@H]1Oc(c(c(c4)cc(c(O)c4)O)2)cc(c(O)3)c(cc(O)c3O)[o+1]2)(O)C(O)[C@@H](O)[C@H](O1)CO |
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
-2.6885 0.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6885 -0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1322 -0.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5759 -0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5759 0.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1322 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0196 -0.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4633 -0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4633 0.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0196 0.4884 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.0928 0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6598 0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2268 0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2268 1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6598 1.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0928 1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6598 2.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2446 0.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7936 1.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1322 -1.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0472 -1.1959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4557 -1.2197 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.1875 -1.6842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7033 -1.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2222 -1.6842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4905 -1.2197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9746 -1.3670 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.0912 -0.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0117 -0.9439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9104 -1.0668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2446 -0.7962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0774 -2.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0561 -3.2023 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
1 18 1 0 0 0 0
14 19 1 0 0 0 0
3 20 1 0 0 0 0
21 8 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
23 21 1 0 0 0 0
2 31 1 0 0 0 0
25 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 32 33
M SBL 1 1 35
M SMT 1 CH2OH
M SVB 1 35 2.5301 -1.7123
S SKP 8
ID FL7AECGL0001
KNApSAcK_ID C00006694
NAME 6-Hydroxycyanidin 3-glucoside
CAS_RN 99124-24-0,478693-93-5
FORMULA C21H21O12
EXACTMASS 465.103301136
AVERAGEMASS 465.38424
SMILES C([C@@H]1Oc(c(c(c4)cc(c(O)c4)O)2)cc(c(O)3)c(cc(O)c3O)[o+1]2)(O)C(O)[C@@H](O)[C@H](O1)CO
M END
