Mol:FLIC1LGS0001
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 |
| − | -1.3907 1.0593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3907 1.0593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8344 0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8344 0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2781 1.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2781 1.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2780 0.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2780 0.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2780 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2780 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8547 -0.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8547 -0.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4314 0.0722 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.4314 0.0722 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.4314 0.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4314 0.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8547 1.0712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8547 1.0712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8342 0.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8342 0.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2781 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2781 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0078 -0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0078 -0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0078 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0078 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5591 -1.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5591 -1.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1105 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1105 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1105 -0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1105 -0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5591 0.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5591 0.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5359 0.6905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.5359 0.6905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.1896 0.2335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.1896 0.2335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.6910 0.4274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.6910 0.4274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.1714 0.4216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.1714 0.4216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.5595 0.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5595 0.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0689 0.5993 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.0689 0.5993 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.3763 0.4653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3763 0.4653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7294 0.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7294 0.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4054 -0.0522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4054 -0.0522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5591 0.6944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5591 0.6944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6618 0.0578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6618 0.0578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3763 -0.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3763 -0.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9766 -1.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9766 -1.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.8426 -1.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8426 -1.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6426 1.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6426 1.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0551 2.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0551 2.0576 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 7 1 0 0 0 0 | + | 6 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 4 1 0 0 0 0 | + | 9 4 1 0 0 0 0 |
| − | 2 10 1 0 0 0 0 | + | 2 10 1 0 0 0 0 |
| − | 10 11 2 0 0 0 0 | + | 10 11 2 0 0 0 0 |
| − | 11 5 1 0 0 0 0 | + | 11 5 1 0 0 0 0 |
| − | 7 12 1 0 0 0 0 | + | 7 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 |
| − | 18 19 1 1 0 0 0 | + | 18 19 1 1 0 0 0 |
| − | 19 20 1 1 0 0 0 | + | 19 20 1 1 0 0 0 |
| − | 21 20 1 1 0 0 0 | + | 21 20 1 1 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 18 1 0 0 0 0 | + | 23 18 1 0 0 0 0 |
| − | 18 24 1 0 0 0 0 | + | 18 24 1 0 0 0 0 |
| − | 19 25 1 0 0 0 0 | + | 19 25 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 21 1 1 0 0 0 0 | + | 21 1 1 0 0 0 0 |
| − | 17 27 1 0 0 0 0 | + | 17 27 1 0 0 0 0 |
| − | 16 28 1 0 0 0 0 | + | 16 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 15 30 1 0 0 0 0 | + | 15 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 23 32 1 0 0 0 0 | + | 23 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 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 32 33 | + | M SAL 3 2 32 33 |
| − | M SBL 3 1 35 | + | M SBL 3 1 35 |
| − | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
| − | M SVB 3 35 -3.2745 1.5159 | + | M SVB 3 35 -3.2745 1.5159 |
| − | 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 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 33 3.3046 -1.1034 | + | M SVB 2 33 3.3046 -1.1034 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 28 29 | + | M SAL 1 2 28 29 |
| − | M SBL 1 1 31 | + | M SBL 1 1 31 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 31 3.6618 0.0578 | + | M SVB 1 31 3.6618 0.0578 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIC1LGS0001 | + | ID FLIC1LGS0001 |
| − | KNApSAcK_ID C00010190 | + | KNApSAcK_ID C00010190 |
| − | NAME Isomucronulator 7-O-glucoside | + | NAME Isomucronulator 7-O-glucoside |
| − | CAS_RN 136087-29-1 | + | CAS_RN 136087-29-1 |
| − | FORMULA C23H28O10 | + | FORMULA C23H28O10 |
| − | EXACTMASS 464.168247116 | + | EXACTMASS 464.168247116 |
| − | AVERAGEMASS 464.46242000000007 | + | AVERAGEMASS 464.46242000000007 |
| − | SMILES O(c(c(O)1)c(OC)ccc1C(C4)Cc(c(O4)2)ccc(O[C@@H]([C@@H](O)3)OC(CO)[C@H](O)[C@@H]3O)c2)C | + | SMILES O(c(c(O)1)c(OC)ccc1C(C4)Cc(c(O4)2)ccc(O[C@@H]([C@@H](O)3)OC(CO)[C@H](O)[C@@H]3O)c2)C |
M END | M END | ||
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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
-1.3907 1.0593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8344 0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2781 1.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2780 0.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2780 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8547 -0.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4314 0.0722 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.4314 0.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8547 1.0712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8342 0.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2781 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0078 -0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0078 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5591 -1.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1105 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1105 -0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5591 0.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5359 0.6905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1896 0.2335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6910 0.4274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1714 0.4216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5595 0.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0689 0.5993 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.3763 0.4653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7294 0.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4054 -0.0522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5591 0.6944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6618 0.0578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3763 -0.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9766 -1.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8426 -1.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6426 1.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0551 2.0576 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 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 4 1 0 0 0 0
2 10 1 0 0 0 0
10 11 2 0 0 0 0
11 5 1 0 0 0 0
7 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
18 19 1 1 0 0 0
19 20 1 1 0 0 0
21 20 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 18 1 0 0 0 0
18 24 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 1 1 0 0 0 0
17 27 1 0 0 0 0
16 28 1 0 0 0 0
28 29 1 0 0 0 0
15 30 1 0 0 0 0
30 31 1 0 0 0 0
23 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 32 33
M SBL 3 1 35
M SMT 3 CH2OH
M SVB 3 35 -3.2745 1.5159
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 30 31
M SBL 2 1 33
M SMT 2 OCH3
M SVB 2 33 3.3046 -1.1034
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 28 29
M SBL 1 1 31
M SMT 1 OCH3
M SVB 1 31 3.6618 0.0578
S SKP 8
ID FLIC1LGS0001
KNApSAcK_ID C00010190
NAME Isomucronulator 7-O-glucoside
CAS_RN 136087-29-1
FORMULA C23H28O10
EXACTMASS 464.168247116
AVERAGEMASS 464.46242000000007
SMILES O(c(c(O)1)c(OC)ccc1C(C4)Cc(c(O4)2)ccc(O[C@@H]([C@@H](O)3)OC(CO)[C@H](O)[C@@H]3O)c2)C
M END
