Mol:FL6DBAGI0001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 38 41 0 0 0 0 0 0 0 0999 V2000 | + | 38 41 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.5906 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5906 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5906 -0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5906 -0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0343 -1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0343 -1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5220 -0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5220 -0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5220 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5220 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0343 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0343 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0783 -1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0783 -1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6346 -0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6346 -0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6346 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6346 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0783 0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0783 0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1907 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1907 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7577 -0.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7577 -0.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3247 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3247 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3247 0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3247 0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7577 0.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7577 0.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1907 0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1907 0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0783 -1.9268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0783 -1.9268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0985 -1.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0985 -1.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0343 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0343 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5906 0.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5906 0.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1469 0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1469 0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5906 1.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5906 1.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1467 1.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1467 1.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0345 1.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0345 1.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2037 -0.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2037 -0.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8325 -0.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8325 -0.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2980 -0.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2980 -0.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7822 -0.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7822 -0.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1570 -0.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1570 -0.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6246 -0.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6246 -0.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7175 -0.4558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7175 -0.4558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4111 -0.6772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4111 -0.6772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9917 -0.9553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9917 -0.9553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7175 0.8814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7175 0.8814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4424 -1.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4424 -1.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2720 -1.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2720 -1.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0231 0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0231 0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2262 0.2631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2262 0.2631 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 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 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 9 11 1 6 0 0 0 | + | 9 11 1 6 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 |
| − | 7 17 1 1 0 0 0 | + | 7 17 1 1 0 0 0 |
| − | 8 18 1 1 0 0 0 | + | 8 18 1 1 0 0 0 |
| − | 6 19 1 0 0 0 0 | + | 6 19 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 21 1 1 0 0 0 0 | + | 21 1 1 0 0 0 0 |
| − | 20 22 2 0 0 0 0 | + | 20 22 2 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
| − | 25 26 1 1 0 0 0 | + | 25 26 1 1 0 0 0 |
| − | 26 27 1 1 0 0 0 | + | 26 27 1 1 0 0 0 |
| − | 28 27 1 1 0 0 0 | + | 28 27 1 1 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 30 25 1 0 0 0 0 | + | 30 25 1 0 0 0 0 |
| − | 25 31 1 0 0 0 0 | + | 25 31 1 0 0 0 0 |
| − | 26 32 1 0 0 0 0 | + | 26 32 1 0 0 0 0 |
| − | 27 33 1 0 0 0 0 | + | 27 33 1 0 0 0 0 |
| − | 28 21 1 0 0 0 0 | + | 28 21 1 0 0 0 0 |
| − | 14 34 1 0 0 0 0 | + | 14 34 1 0 0 0 0 |
| − | 3 35 1 0 0 0 0 | + | 3 35 1 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | 30 37 1 0 0 0 0 | + | 30 37 1 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 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 35 36 | + | M SAL 1 2 35 36 |
| − | M SBL 1 1 38 | + | M SBL 1 1 38 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 38 -6.3159 3.4002 | + | M SBV 1 38 -6.3159 3.4002 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 37 38 | + | M SAL 2 2 37 38 |
| − | M SBL 2 1 40 | + | M SBL 2 1 40 |
| − | M SMT 2 ^CH2OH | + | M SMT 2 ^CH2OH |
| − | M SBV 2 40 -6.3061 4.3612 | + | M SBV 2 40 -6.3061 4.3612 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL6DBAGI0001 | + | ID FL6DBAGI0001 |
| − | KNApSAcK_ID C00009031 | + | KNApSAcK_ID C00009031 |
| − | NAME 3,4,7-Trihydroxy-5-methoxy-8-prenylflavan 7-O-beta-D-glucopyranoside | + | NAME 3,4,7-Trihydroxy-5-methoxy-8-prenylflavan 7-O-beta-D-glucopyranoside |
| − | CAS_RN 118555-85-4 | + | CAS_RN 118555-85-4 |
| − | FORMULA C27H34O11 | + | FORMULA C27H34O11 |
| − | EXACTMASS 534.21011193 | + | EXACTMASS 534.21011193 |
| − | AVERAGEMASS 534.55226 | + | AVERAGEMASS 534.55226 |
| − | SMILES O(C(CO)4)C(C(C(C(O)4)O)O)Oc(c1CC=C(C)C)cc(OC)c(C3O)c1OC(C3O)c(c2)ccc(O)c2 | + | SMILES O(C(CO)4)C(C(C(C(O)4)O)O)Oc(c1CC=C(C)C)cc(OC)c(C3O)c1OC(C3O)c(c2)ccc(O)c2 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
38 41 0 0 0 0 0 0 0 0999 V2000
-0.5906 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5906 -0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0343 -1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5220 -0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5220 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0343 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0783 -1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6346 -0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6346 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0783 0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1907 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7577 -0.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3247 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3247 0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7577 0.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1907 0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0783 -1.9268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0985 -1.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0343 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5906 0.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1469 0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5906 1.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1467 1.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0345 1.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2037 -0.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8325 -0.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2980 -0.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7822 -0.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1570 -0.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6246 -0.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7175 -0.4558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4111 -0.6772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9917 -0.9553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7175 0.8814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4424 -1.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2720 -1.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0231 0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2262 0.2631 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 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
9 11 1 6 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
7 17 1 1 0 0 0
8 18 1 1 0 0 0
6 19 1 0 0 0 0
19 20 1 0 0 0 0
21 1 1 0 0 0 0
20 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
25 26 1 1 0 0 0
26 27 1 1 0 0 0
28 27 1 1 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 25 1 0 0 0 0
25 31 1 0 0 0 0
26 32 1 0 0 0 0
27 33 1 0 0 0 0
28 21 1 0 0 0 0
14 34 1 0 0 0 0
3 35 1 0 0 0 0
35 36 1 0 0 0 0
30 37 1 0 0 0 0
37 38 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 35 36
M SBL 1 1 38
M SMT 1 OCH3
M SBV 1 38 -6.3159 3.4002
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 37 38
M SBL 2 1 40
M SMT 2 ^CH2OH
M SBV 2 40 -6.3061 4.3612
S SKP 8
ID FL6DBAGI0001
KNApSAcK_ID C00009031
NAME 3,4,7-Trihydroxy-5-methoxy-8-prenylflavan 7-O-beta-D-glucopyranoside
CAS_RN 118555-85-4
FORMULA C27H34O11
EXACTMASS 534.21011193
AVERAGEMASS 534.55226
SMILES O(C(CO)4)C(C(C(C(O)4)O)O)Oc(c1CC=C(C)C)cc(OC)c(C3O)c1OC(C3O)c(c2)ccc(O)c2
M END
