Mol:FL7AADGL0014
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 45 49 0 0 0 0 0 0 0 0999 V2000 | + | 45 49 0 0 0 0 0 0 0 0999 V2000 |
| − | -4.4628 1.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4628 1.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 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 |
| − | 1 17 1 0 0 0 0 | + | 1 17 1 0 0 0 0 |
| − | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 20 8 1 0 0 0 0 | + | 20 8 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 20 1 0 0 0 0 | + | 22 20 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 32 33 2 0 0 0 0 | + | 32 33 2 0 0 0 0 |
| − | 32 34 1 0 0 0 0 | + | 32 34 1 0 0 0 0 |
| − | 34 35 2 0 0 0 0 | + | 34 35 2 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | 36 37 2 0 0 0 0 | + | 36 37 2 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
| − | 38 39 2 0 0 0 0 | + | 38 39 2 0 0 0 0 |
| − | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
| − | 40 41 2 0 0 0 0 | + | 40 41 2 0 0 0 0 |
| − | 41 36 1 0 0 0 0 | + | 41 36 1 0 0 0 0 |
| − | 39 42 1 0 0 0 0 | + | 39 42 1 0 0 0 0 |
| − | 38 43 1 0 0 0 0 | + | 38 43 1 0 0 0 0 |
| − | 15 44 1 0 0 0 0 | + | 15 44 1 0 0 0 0 |
| − | 44 45 1 0 0 0 0 | + | 44 45 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 44 45 | + | M SAL 1 2 44 45 |
| − | M SBL 1 1 48 | + | M SBL 1 1 48 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 48 -0.8311 3.2926 | + | M SVB 1 48 -0.8311 3.2926 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AADGL0014 | + | ID FL7AADGL0014 |
| − | KNApSAcK_ID C00006862 | + | KNApSAcK_ID C00006862 |
| − | NAME Peonidin 3-(6''-caffeylgucoside) | + | NAME Peonidin 3-(6''-caffeylgucoside) |
| − | CAS_RN 164584-53-6,68795-38-0 | + | CAS_RN 164584-53-6,68795-38-0 |
| − | FORMULA C31H29O14 | + | FORMULA C31H29O14 |
| − | EXACTMASS 625.155730636 | + | EXACTMASS 625.155730636 |
| − | AVERAGEMASS 625.5535600000001 | + | AVERAGEMASS 625.5535600000001 |
| − | SMILES c(c(c5)ccc(O)c5OC)([o+1]4)c(cc(c34)c(O)cc(c3)O)O[C@@H](C(O)1)O[C@H](COC(=O)C=Cc(c2)ccc(O)c2O)[C@H](O)C(O)1 | + | SMILES c(c(c5)ccc(O)c5OC)([o+1]4)c(cc(c34)c(O)cc(c3)O)O[C@@H](C(O)1)O[C@H](COC(=O)C=Cc(c2)ccc(O)c2O)[C@H](O)C(O)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
45 49 0 0 0 0 0 0 0 0999 V2000
-4.4628 1.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4628 0.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9065 0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3502 0.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3502 1.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9065 1.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7939 0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2376 0.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2376 1.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7939 1.7346 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-1.6815 1.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1145 1.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5476 1.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5476 2.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1145 2.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6815 2.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0189 1.7345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3184 2.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9065 -0.1922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8215 0.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3187 0.0266 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.5869 -0.4380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0711 -0.2906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4479 -0.4380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7161 0.0266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2003 -0.1208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.6832 0.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3420 0.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9778 0.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8503 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6291 -1.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0195 -2.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6463 -2.0176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3071 -2.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0920 -3.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 -3.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0437 -4.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 -4.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8707 -4.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1755 -4.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8707 -3.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1752 -5.2962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0435 -5.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8311 3.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3897 4.1899 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 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 36 1 0 0 0 0
39 42 1 0 0 0 0
38 43 1 0 0 0 0
15 44 1 0 0 0 0
44 45 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 44 45
M SBL 1 1 48
M SMT 1 OCH3
M SVB 1 48 -0.8311 3.2926
S SKP 8
ID FL7AADGL0014
KNApSAcK_ID C00006862
NAME Peonidin 3-(6''-caffeylgucoside)
CAS_RN 164584-53-6,68795-38-0
FORMULA C31H29O14
EXACTMASS 625.155730636
AVERAGEMASS 625.5535600000001
SMILES c(c(c5)ccc(O)c5OC)([o+1]4)c(cc(c34)c(O)cc(c3)O)O[C@@H](C(O)1)O[C@H](COC(=O)C=Cc(c2)ccc(O)c2O)[C@H](O)C(O)1
M END
