Mol:FL5FFCGL0010
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 36 39 0 0 0 0 0 0 0 0999 V2000 | + | 36 39 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.4279 -4.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4279 -4.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8075 -4.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8075 -4.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3533 -4.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3533 -4.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5196 -3.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5196 -3.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1400 -3.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1400 -3.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5942 -3.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5942 -3.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0653 -2.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0653 -2.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2316 -2.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2316 -2.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8520 -2.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8520 -2.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3063 -2.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3063 -2.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4184 -3.1130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4184 -3.1130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0183 -1.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0183 -1.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5553 -1.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5553 -1.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7248 -0.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7248 -0.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3571 -0.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3571 -0.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8200 -0.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8200 -0.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6506 -1.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6506 -1.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8820 -4.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8820 -4.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4677 -1.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4677 -1.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1995 -0.6192 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.1995 -0.6192 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.8118 -1.2906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.8118 -1.2906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.5573 -1.0776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5573 -1.0776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3073 -1.2906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.3073 -1.2906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.6950 -0.6192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.6950 -0.6192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.9495 -0.8322 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.9495 -0.8322 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.4724 -0.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4724 -0.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2183 -0.3666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2183 -0.3666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2754 -0.9543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2754 -0.9543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6160 0.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6160 0.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2669 -4.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2669 -4.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9140 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9140 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1171 -1.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1171 -1.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3032 -0.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3032 -0.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0556 0.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0556 0.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0757 -3.3087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0757 -3.3087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8317 -2.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8317 -2.6541 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 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 2 0 0 0 0 | + | 8 9 2 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 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 0 0 0 0 | + | 9 12 1 0 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 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 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 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 25 27 1 0 0 0 0 | + | 25 27 1 0 0 0 0 |
| − | 24 28 1 0 0 0 0 | + | 24 28 1 0 0 0 0 |
| − | 21 19 1 0 0 0 0 | + | 21 19 1 0 0 0 0 |
| − | 19 8 1 0 0 0 0 | + | 19 8 1 0 0 0 0 |
| − | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
| − | 15 29 1 0 0 0 0 | + | 15 29 1 0 0 0 0 |
| − | 3 30 1 0 0 0 0 | + | 3 30 1 0 0 0 0 |
| − | 23 31 1 0 0 0 0 | + | 23 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 16 33 1 0 0 0 0 | + | 16 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 6 35 1 0 0 0 0 | + | 6 35 1 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 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 31 32 | + | M SAL 3 2 31 32 |
| − | M SBL 3 1 34 | + | M SBL 3 1 34 |
| − | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
| − | M SVB 3 34 2.914 -1.9612 | + | M SVB 3 34 2.914 -1.9612 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 35 36 | + | M SAL 2 2 35 36 |
| − | M SBL 2 1 38 | + | M SBL 2 1 38 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 38 -1.8849 0.9762 | + | M SVB 2 38 -1.8849 0.9762 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 33 34 | + | M SAL 1 2 33 34 |
| − | M SBL 1 1 36 | + | M SBL 1 1 36 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 36 0.9124 1.9612 | + | M SVB 1 36 0.9124 1.9612 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FFCGL0010 | + | ID FL5FFCGL0010 |
| − | KNApSAcK_ID C00005715 | + | KNApSAcK_ID C00005715 |
| − | NAME Limocitrin 3-glucoside | + | NAME Limocitrin 3-glucoside |
| − | CAS_RN 38836-51-0 | + | CAS_RN 38836-51-0 |
| − | FORMULA C23H24O13 | + | FORMULA C23H24O13 |
| − | EXACTMASS 508.121690854 | + | EXACTMASS 508.121690854 |
| − | AVERAGEMASS 508.42886 | + | AVERAGEMASS 508.42886 |
| − | SMILES O(c(c(O)4)cc(cc4)C(=C(O[C@H](O3)C(O)C([C@H]([C@@H](CO)3)O)O)2)Oc(c1C2=O)c(OC)c(cc(O)1)O)C | + | SMILES O(c(c(O)4)cc(cc4)C(=C(O[C@H](O3)C(O)C([C@H]([C@@H](CO)3)O)O)2)Oc(c1C2=O)c(OC)c(cc(O)1)O)C |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
36 39 0 0 0 0 0 0 0 0999 V2000
-1.4279 -4.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8075 -4.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3533 -4.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5196 -3.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1400 -3.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5942 -3.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0653 -2.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2316 -2.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8520 -2.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3063 -2.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4184 -3.1130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0183 -1.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5553 -1.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7248 -0.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3571 -0.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8200 -0.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6506 -1.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8820 -4.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4677 -1.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1995 -0.6192 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.8118 -1.2906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5573 -1.0776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3073 -1.2906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6950 -0.6192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9495 -0.8322 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.4724 -0.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2183 -0.3666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2754 -0.9543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6160 0.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2669 -4.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9140 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1171 -1.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3032 -0.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0556 0.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0757 -3.3087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8317 -2.6541 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 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 0 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
1 18 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
21 19 1 0 0 0 0
19 8 1 0 0 0 0
23 22 1 1 0 0 0
15 29 1 0 0 0 0
3 30 1 0 0 0 0
23 31 1 0 0 0 0
31 32 1 0 0 0 0
16 33 1 0 0 0 0
33 34 1 0 0 0 0
6 35 1 0 0 0 0
35 36 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 31 32
M SBL 3 1 34
M SMT 3 CH2OH
M SVB 3 34 2.914 -1.9612
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 35 36
M SBL 2 1 38
M SMT 2 OCH3
M SVB 2 38 -1.8849 0.9762
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 33 34
M SBL 1 1 36
M SMT 1 OCH3
M SVB 1 36 0.9124 1.9612
S SKP 8
ID FL5FFCGL0010
KNApSAcK_ID C00005715
NAME Limocitrin 3-glucoside
CAS_RN 38836-51-0
FORMULA C23H24O13
EXACTMASS 508.121690854
AVERAGEMASS 508.42886
SMILES O(c(c(O)4)cc(cc4)C(=C(O[C@H](O3)C(O)C([C@H]([C@@H](CO)3)O)O)2)Oc(c1C2=O)c(OC)c(cc(O)1)O)C
M END
