Mol:FL4DCAGS0002
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 |
| − | -0.9552 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9552 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4343 -0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4343 -0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0866 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0866 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0866 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0866 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4343 0.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4343 0.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9552 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9552 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6075 -0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6075 -0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1284 0.0635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.1284 0.0635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.1284 0.6649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 1.1284 0.6649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 0.6075 0.9657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6075 0.9657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6075 -0.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6075 -0.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7081 0.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7081 0.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2368 0.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2368 0.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7655 0.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7655 0.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7655 1.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7655 1.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2368 1.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2368 1.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7081 1.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7081 1.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5966 -0.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5966 -0.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2942 1.8801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2942 1.8801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4343 -0.8382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4343 -0.8382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9575 -1.4660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -2.9575 -1.4660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.3754 -1.8801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.3754 -1.8801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.8221 -1.4281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.8221 -1.4281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.1157 -1.3210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.1157 -1.3210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.6979 -0.9068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6979 -0.9068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2512 -1.3588 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.2512 -1.3588 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.4263 -1.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4263 -1.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5155 -2.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5155 -2.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4569 -1.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4569 -1.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6496 -0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6496 -0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6490 -0.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6490 -0.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3124 1.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3124 1.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8123 2.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8123 2.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 3 7 1 0 0 0 0 | + | 3 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 6 0 0 0 | + | 9 12 1 6 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
| − | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 8 18 1 1 0 0 0 | + | 8 18 1 1 0 0 0 |
| − | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
| − | 2 20 1 0 0 0 0 | + | 2 20 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 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 |
| − | 20 24 1 0 0 0 0 | + | 20 24 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 6 32 1 0 0 0 0 | + | 6 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 30 31 | + | M SAL 2 2 30 31 |
| − | M SBL 2 1 33 | + | M SBL 2 1 33 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 33 -2.6496 -0.6078 | + | M SVB 2 33 -2.6496 -0.6078 |
| − | 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 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 35 -1.3124 1.2837 | + | M SVB 1 35 -1.3124 1.2837 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL4DCAGS0002 | + | ID FL4DCAGS0002 |
| − | KNApSAcK_ID C00008682 | + | KNApSAcK_ID C00008682 |
| − | NAME Aromadendrin 7-methyl ether 5-glucoside | + | NAME Aromadendrin 7-methyl ether 5-glucoside |
| − | CAS_RN 93078-93-4 | + | CAS_RN 93078-93-4 |
| − | FORMULA C22H24O11 | + | FORMULA C22H24O11 |
| − | EXACTMASS 464.13186161 | + | EXACTMASS 464.13186161 |
| − | AVERAGEMASS 464.41936000000004 | + | AVERAGEMASS 464.41936000000004 |
| − | SMILES c(c23)c(OC)cc(c(C([C@@H]([C@@H](c(c4)ccc(c4)O)O3)O)=O)2)O[C@@H]([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O | + | SMILES c(c23)c(OC)cc(c(C([C@@H]([C@@H](c(c4)ccc(c4)O)O3)O)=O)2)O[C@@H]([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O |
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
-0.9552 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4343 -0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0866 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0866 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4343 0.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9552 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6075 -0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1284 0.0635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1284 0.6649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6075 0.9657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6075 -0.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7081 0.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2368 0.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7655 0.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7655 1.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2368 1.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7081 1.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5966 -0.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2942 1.8801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4343 -0.8382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9575 -1.4660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3754 -1.8801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8221 -1.4281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1157 -1.3210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6979 -0.9068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2512 -1.3588 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.4263 -1.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5155 -2.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4569 -1.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6496 -0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6490 -0.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3124 1.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8123 2.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
3 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 4 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 6 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
8 18 1 1 0 0 0
15 19 1 0 0 0 0
2 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
20 24 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
26 30 1 0 0 0 0
30 31 1 0 0 0 0
6 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 30 31
M SBL 2 1 33
M SMT 2 CH2OH
M SVB 2 33 -2.6496 -0.6078
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 OCH3
M SVB 1 35 -1.3124 1.2837
S SKP 8
ID FL4DCAGS0002
KNApSAcK_ID C00008682
NAME Aromadendrin 7-methyl ether 5-glucoside
CAS_RN 93078-93-4
FORMULA C22H24O11
EXACTMASS 464.13186161
AVERAGEMASS 464.41936000000004
SMILES c(c23)c(OC)cc(c(C([C@@H]([C@@H](c(c4)ccc(c4)O)O3)O)=O)2)O[C@@H]([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O
M END
