Mol:FL7AAHGL0009
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 37 40 0 0 0 0 0 0 0 0999 V2000 | + | 37 40 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.3091 0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3091 0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3091 0.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3091 0.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7527 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7527 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1964 0.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1964 0.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1964 0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1964 0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7527 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7527 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6401 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6401 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0838 0.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0838 0.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0838 0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0838 0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6401 1.1143 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -1.6401 1.1143 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5277 1.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5277 1.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0392 0.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0392 0.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6062 1.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6062 1.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6062 1.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6062 1.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0392 2.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0392 2.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5277 1.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5277 1.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8651 1.1142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8651 1.1142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4723 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4723 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7527 -0.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7527 -0.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6677 -0.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6677 -0.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8351 -0.5937 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.8351 -0.5937 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.5669 -1.0583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.5669 -1.0583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.0827 -0.9109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0827 -0.9109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6016 -1.0583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.6016 -1.0583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.8699 -0.5937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.8699 -0.5937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.3541 -0.7411 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.3541 -0.7411 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.4705 -0.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4705 -0.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4957 -0.2123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4957 -0.2123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1316 -0.2818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1316 -0.2818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0040 -1.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0040 -1.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7828 -2.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7828 -2.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4525 -2.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4525 -2.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0056 -3.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0056 -3.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1575 -3.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1575 -3.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1730 0.7869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1730 0.7869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3226 2.6723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3226 2.6723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7640 3.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7640 3.5696 0.0000 C 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 |
| − | 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 |
| − | 13 35 1 0 0 0 0 | + | 13 35 1 0 0 0 0 |
| − | 15 36 1 0 0 0 0 | + | 15 36 1 0 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 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 36 37 | + | M SAL 1 2 36 37 |
| − | M SBL 1 1 39 | + | M SBL 1 1 39 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 39 0.3226 2.6723 | + | M SVB 1 39 0.3226 2.6723 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AAHGL0009 | + | ID FL7AAHGL0009 |
| − | KNApSAcK_ID C00006894 | + | KNApSAcK_ID C00006894 |
| − | NAME Petunidin 3-(6''-acetylglucoside) | + | NAME Petunidin 3-(6''-acetylglucoside) |
| − | CAS_RN 122731-05-9,129016-21-3 | + | CAS_RN 122731-05-9,129016-21-3 |
| − | FORMULA C24H25O13 | + | FORMULA C24H25O13 |
| − | EXACTMASS 521.129515886 | + | EXACTMASS 521.129515886 |
| − | AVERAGEMASS 521.4475 | + | AVERAGEMASS 521.4475 |
| − | SMILES Oc(c1)c(c(cc1c([o+1]2)c(O[C@@H](C4O)O[C@H](COC(C)=O)[C@@H](C(O)4)O)cc(c3O)c2cc(c3)O)OC)O | + | SMILES Oc(c1)c(c(cc1c([o+1]2)c(O[C@@H](C4O)O[C@H](COC(C)=O)[C@@H](C(O)4)O)cc(c3O)c2cc(c3)O)OC)O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
37 40 0 0 0 0 0 0 0 0999 V2000
-3.3091 0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3091 0.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7527 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1964 0.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1964 0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7527 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6401 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0838 0.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0838 0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6401 1.1143 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.5277 1.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0392 0.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6062 1.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6062 1.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0392 2.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5277 1.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8651 1.1142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4723 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7527 -0.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6677 -0.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8351 -0.5937 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.5669 -1.0583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0827 -0.9109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6016 -1.0583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8699 -0.5937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3541 -0.7411 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.4705 -0.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4957 -0.2123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1316 -0.2818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0040 -1.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7828 -2.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4525 -2.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0056 -3.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1575 -3.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1730 0.7869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3226 2.6723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7640 3.5696 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
13 35 1 0 0 0 0
15 36 1 0 0 0 0
36 37 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 36 37
M SBL 1 1 39
M SMT 1 OCH3
M SVB 1 39 0.3226 2.6723
S SKP 8
ID FL7AAHGL0009
KNApSAcK_ID C00006894
NAME Petunidin 3-(6''-acetylglucoside)
CAS_RN 122731-05-9,129016-21-3
FORMULA C24H25O13
EXACTMASS 521.129515886
AVERAGEMASS 521.4475
SMILES Oc(c1)c(c(cc1c([o+1]2)c(O[C@@H](C4O)O[C@H](COC(C)=O)[C@@H](C(O)4)O)cc(c3O)c2cc(c3)O)OC)O
M END
