Mol:FL5FFCGS0014
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 |
| − | -3.5505 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5505 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5505 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5505 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9942 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9942 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4379 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4379 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4379 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4379 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9942 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9942 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8816 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8816 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3253 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3253 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3253 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3253 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8816 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8816 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8816 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8816 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7692 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7692 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2023 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2023 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3647 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3647 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3647 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3647 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2023 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2023 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7692 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7692 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9942 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9942 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7692 -1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7692 -1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2023 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2023 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9489 1.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9489 1.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9807 1.4629 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.9807 1.4629 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.6799 0.9419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.6799 0.9419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.2584 1.1072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2584 1.1072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8403 0.9419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.8403 0.9419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 3.1412 1.4629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.1412 1.4629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.5627 1.2976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.5627 1.2976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.4220 1.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4220 1.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6042 1.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6042 1.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5753 1.2123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5753 1.2123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7162 0.7182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7162 0.7182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2797 1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2797 1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9078 0.4428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9078 0.4428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.4078 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4078 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0399 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0399 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0399 -0.1755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0399 -0.1755 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 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 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 8 19 1 0 0 0 0 | + | 8 19 1 0 0 0 0 |
| − | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
| − | 15 21 1 0 0 0 0 | + | 15 21 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 26 25 1 1 0 0 0 | + | 26 25 1 1 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 27 29 1 0 0 0 0 | + | 27 29 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
| − | 23 21 1 0 0 0 0 | + | 23 21 1 0 0 0 0 |
| − | 6 31 1 0 0 0 0 | + | 6 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 1 33 1 0 0 0 0 | + | 1 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 25 35 1 0 0 0 0 | + | 25 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 35 36 | + | M SAL 3 2 35 36 |
| − | M SBL 3 1 38 | + | M SBL 3 1 38 |
| − | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
| − | M SVB 3 38 3.1933 0.9686 | + | M SVB 3 38 3.1933 0.9686 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 33 34 | + | M SAL 2 2 33 34 |
| − | M SBL 2 1 36 | + | M SBL 2 1 36 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 36 -3.9078 0.4428 | + | M SVB 2 36 -3.9078 0.4428 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 34 | + | M SBL 1 1 34 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 34 -2.7162 0.7182 | + | M SVB 1 34 -2.7162 0.7182 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FFCGS0014 | + | ID FL5FFCGS0014 |
| − | KNApSAcK_ID C00005712 | + | KNApSAcK_ID C00005712 |
| − | NAME Gossypetin 7,8-dimethyl ether 4'-glucoside | + | NAME Gossypetin 7,8-dimethyl ether 4'-glucoside |
| − | CAS_RN 161895-70-1 | + | CAS_RN 161895-70-1 |
| − | FORMULA C23H24O13 | + | FORMULA C23H24O13 |
| − | EXACTMASS 508.121690854 | + | EXACTMASS 508.121690854 |
| − | AVERAGEMASS 508.42886 | + | AVERAGEMASS 508.42886 |
| − | SMILES c(c(O[C@@H](C(O)4)O[C@H](CO)[C@@H](C4O)O)3)cc(cc3O)C(=C2O)Oc(c1OC)c(C2=O)c(O)cc1OC | + | SMILES c(c(O[C@@H](C(O)4)O[C@H](CO)[C@@H](C4O)O)3)cc(cc3O)C(=C2O)Oc(c1OC)c(C2=O)c(O)cc1OC |
M END | M END | ||
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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
-3.5505 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5505 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9942 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4379 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4379 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9942 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8816 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3253 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3253 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8816 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8816 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7692 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2023 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3647 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3647 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2023 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7692 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9942 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7692 -1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2023 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9489 1.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9807 1.4629 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.6799 0.9419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2584 1.1072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8403 0.9419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1412 1.4629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5627 1.2976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.4220 1.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6042 1.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5753 1.2123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7162 0.7182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2797 1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9078 0.4428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4078 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0399 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0399 -0.1755 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 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
3 18 1 0 0 0 0
8 19 1 0 0 0 0
16 20 1 0 0 0 0
15 21 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
23 21 1 0 0 0 0
6 31 1 0 0 0 0
31 32 1 0 0 0 0
1 33 1 0 0 0 0
33 34 1 0 0 0 0
25 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 35 36
M SBL 3 1 38
M SMT 3 CH2OH
M SVB 3 38 3.1933 0.9686
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 33 34
M SBL 2 1 36
M SMT 2 OCH3
M SVB 2 36 -3.9078 0.4428
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 OCH3
M SVB 1 34 -2.7162 0.7182
S SKP 8
ID FL5FFCGS0014
KNApSAcK_ID C00005712
NAME Gossypetin 7,8-dimethyl ether 4'-glucoside
CAS_RN 161895-70-1
FORMULA C23H24O13
EXACTMASS 508.121690854
AVERAGEMASS 508.42886
SMILES c(c(O[C@@H](C(O)4)O[C@H](CO)[C@@H](C4O)O)3)cc(cc3O)C(=C2O)Oc(c1OC)c(C2=O)c(O)cc1OC
M END
