Mol:FL2F3GGS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 35 38 0 0 0 0 0 0 0 0999 V2000 | + | 35 38 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.2393 -2.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2393 -2.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6401 -2.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6401 -2.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2951 -2.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2951 -2.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5493 -1.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5493 -1.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1485 -1.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1485 -1.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4935 -2.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4935 -2.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6959 -2.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6959 -2.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3510 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3510 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6052 -1.2239 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -0.6052 -1.2239 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -1.2043 -1.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2043 -1.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2605 -0.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2605 -0.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4745 -2.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4745 -2.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3542 -0.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3542 -0.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7081 -0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7081 -0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4473 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4473 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1674 0.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1674 0.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5213 -0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5213 -0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0921 -2.0521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0921 -2.0521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3342 -1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3342 -1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0207 1.0983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0207 1.0983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8667 1.2690 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.8667 1.2690 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.4432 0.8608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.4432 0.8608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.0314 0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0314 0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5370 0.5589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.5370 0.5589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.9606 0.9671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.9606 0.9671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.3723 0.9683 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.3723 0.9683 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 2.5397 1.4281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5397 1.4281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8313 1.6753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8313 1.6753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9582 1.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9582 1.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2234 -0.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2234 -0.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9368 -1.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9368 -1.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2114 0.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2114 0.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2897 1.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2897 1.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7043 -0.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7043 -0.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7004 -0.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7004 -0.4547 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 |
| − | 9 11 1 0 0 0 0 | + | 9 11 1 0 0 0 0 |
| − | 7 12 2 0 0 0 0 | + | 7 12 2 0 0 0 0 |
| − | 11 13 2 0 0 0 0 | + | 11 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 11 1 0 0 0 0 | + | 17 11 1 0 0 0 0 |
| − | 6 18 1 0 0 0 0 | + | 6 18 1 0 0 0 0 |
| − | 5 19 1 0 0 0 0 | + | 5 19 1 0 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 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 |
| − | 24 23 1 1 0 0 0 | + | 24 23 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 |
| − | 20 22 1 0 0 0 0 | + | 20 22 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 21 28 1 0 0 0 0 | + | 21 28 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 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 |
| − | 16 32 1 0 0 0 0 | + | 16 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 14 34 1 0 0 0 0 | + | 14 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 30 31 | + | M SAL 3 2 30 31 |
| − | M SBL 3 1 33 | + | M SBL 3 1 33 |
| − | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
| − | M SVB 3 33 3.1838 0.6217 | + | M SVB 3 33 3.1838 0.6217 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 34 35 | + | M SAL 2 2 34 35 |
| − | M SBL 2 1 37 | + | M SBL 2 1 37 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 37 0.4275 -0.0688 | + | M SVB 2 37 0.4275 -0.0688 |
| − | 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 -0.0428 1.5891 | + | M SVB 1 35 -0.0428 1.5891 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL2F3GGS0001 | + | ID FL2F3GGS0001 |
| − | KNApSAcK_ID C00008396 | + | KNApSAcK_ID C00008396 |
| − | NAME 7,8,4'-Trihydroxy-3',5'-dimethoxyflavanone 4'-O-glucoside | + | NAME 7,8,4'-Trihydroxy-3',5'-dimethoxyflavanone 4'-O-glucoside |
| − | CAS_RN 115236-25-4 | + | CAS_RN 115236-25-4 |
| − | FORMULA C23H26O12 | + | FORMULA C23H26O12 |
| − | EXACTMASS 494.142426296 | + | EXACTMASS 494.142426296 |
| − | AVERAGEMASS 494.44534 | + | AVERAGEMASS 494.44534 |
| − | SMILES [C@H](O4)(C(O)C([C@H]([C@@H](CO)4)O)O)Oc(c(OC)3)c(OC)cc(c3)C(O2)CC(c(c21)ccc(O)c1O)=O | + | SMILES [C@H](O4)(C(O)C([C@H]([C@@H](CO)4)O)O)Oc(c(OC)3)c(OC)cc(c3)C(O2)CC(c(c21)ccc(O)c1O)=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
-2.2393 -2.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6401 -2.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2951 -2.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5493 -1.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1485 -1.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4935 -2.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6959 -2.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3510 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6052 -1.2239 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.2043 -1.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2605 -0.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4745 -2.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3542 -0.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7081 -0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4473 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1674 0.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5213 -0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0921 -2.0521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3342 -1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0207 1.0983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8667 1.2690 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.4432 0.8608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0314 0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5370 0.5589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9606 0.9671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3723 0.9683 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.5397 1.4281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8313 1.6753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9582 1.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2234 -0.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9368 -1.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2114 0.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2897 1.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7043 -0.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7004 -0.4547 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
9 11 1 0 0 0 0
7 12 2 0 0 0 0
11 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 11 1 0 0 0 0
6 18 1 0 0 0 0
5 19 1 0 0 0 0
15 20 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
24 23 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
20 22 1 0 0 0 0
26 27 1 0 0 0 0
21 28 1 0 0 0 0
25 29 1 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
16 32 1 0 0 0 0
32 33 1 0 0 0 0
14 34 1 0 0 0 0
34 35 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 30 31
M SBL 3 1 33
M SMT 3 CH2OH
M SVB 3 33 3.1838 0.6217
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 34 35
M SBL 2 1 37
M SMT 2 OCH3
M SVB 2 37 0.4275 -0.0688
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 -0.0428 1.5891
S SKP 8
ID FL2F3GGS0001
KNApSAcK_ID C00008396
NAME 7,8,4'-Trihydroxy-3',5'-dimethoxyflavanone 4'-O-glucoside
CAS_RN 115236-25-4
FORMULA C23H26O12
EXACTMASS 494.142426296
AVERAGEMASS 494.44534
SMILES [C@H](O4)(C(O)C([C@H]([C@@H](CO)4)O)O)Oc(c(OC)3)c(OC)cc(c3)C(O2)CC(c(c21)ccc(O)c1O)=O
M END
