Mol:FLID1CGS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 34 39 0 0 0 0 0 0 0 0999 V2000 | + | 34 39 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.3394 0.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3394 0.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7831 0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7831 0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2268 0.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2268 0.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3293 0.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3293 0.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3293 -0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3293 -0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9060 -0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9060 -0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4828 -0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4828 -0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4828 0.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4828 0.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9060 0.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9060 0.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7829 0.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7829 0.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2268 -0.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2268 -0.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9099 -0.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9099 -0.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0591 -0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0591 -0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0591 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0591 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6105 -1.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6105 -1.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1618 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1618 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1618 -0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1618 -0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6105 -0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6105 -0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4433 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4433 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0971 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0971 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5985 0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5985 0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0788 0.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0788 0.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4670 0.8668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4670 0.8668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9763 0.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9763 0.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1415 0.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1415 0.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6368 0.2918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6368 0.2918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3128 0.0324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3128 0.0324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3306 -0.6734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3306 -0.6734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1022 0.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1022 0.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7673 -1.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7673 -1.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1415 -0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1415 -0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7673 -0.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7673 -0.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0628 1.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0628 1.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8597 1.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8597 1.2959 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 |
| − | 6 12 1 0 0 0 0 | + | 6 12 1 0 0 0 0 |
| − | 7 13 1 0 0 0 0 | + | 7 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 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 2 0 0 0 0 | + | 17 18 2 0 0 0 0 |
| − | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
| − | 19 20 1 1 0 0 0 | + | 19 20 1 1 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 19 1 0 0 0 0 | + | 24 19 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 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 22 1 1 0 0 0 0 | + | 22 1 1 0 0 0 0 |
| − | 14 12 1 0 0 0 0 | + | 14 12 1 0 0 0 0 |
| − | 6 28 1 1 0 0 0 | + | 6 28 1 1 0 0 0 |
| − | 7 29 1 1 0 0 0 | + | 7 29 1 1 0 0 0 |
| − | 16 30 1 0 0 0 0 | + | 16 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 32 17 1 0 0 0 0 | + | 32 17 1 0 0 0 0 |
| − | 24 33 1 0 0 0 0 | + | 24 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 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 33 34 | + | M SAL 1 2 33 34 |
| − | M SBL 1 1 38 | + | M SBL 1 1 38 |
| − | M SMT 1 ^CH2OH | + | M SMT 1 ^CH2OH |
| − | M SBV 1 38 -6.4944 5.7734 | + | M SBV 1 38 -6.4944 5.7734 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLID1CGS0001 | + | ID FLID1CGS0001 |
| − | KNApSAcK_ID C00010185 | + | KNApSAcK_ID C00010185 |
| − | NAME (+)-Maackiain 3-O-glucoside;Sophojaponicin | + | NAME (+)-Maackiain 3-O-glucoside;Sophojaponicin |
| − | CAS_RN 30142-39-3 | + | CAS_RN 30142-39-3 |
| − | FORMULA C22H22O10 | + | FORMULA C22H22O10 |
| − | EXACTMASS 446.121296924 | + | EXACTMASS 446.121296924 |
| − | AVERAGEMASS 446.40408 | + | AVERAGEMASS 446.40408 |
| − | SMILES c(c2)(ccc(C([H])34)c2OCC3([H])c(c5)c(cc(O6)c5OC6)O4)OC(C(O)1)OC(CO)C(O)C1O | + | SMILES c(c2)(ccc(C([H])34)c2OCC3([H])c(c5)c(cc(O6)c5OC6)O4)OC(C(O)1)OC(CO)C(O)C1O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
34 39 0 0 0 0 0 0 0 0999 V2000
-1.3394 0.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7831 0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2268 0.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3293 0.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3293 -0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9060 -0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4828 -0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4828 0.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9060 0.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7829 0.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2268 -0.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9099 -0.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0591 -0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0591 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6105 -1.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1618 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1618 -0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6105 -0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4433 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0971 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5985 0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0788 0.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4670 0.8668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9763 0.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1415 0.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6368 0.2918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3128 0.0324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3306 -0.6734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1022 0.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7673 -1.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1415 -0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7673 -0.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0628 1.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8597 1.2959 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
6 12 1 0 0 0 0
7 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 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 1 1 0 0 0 0
14 12 1 0 0 0 0
6 28 1 1 0 0 0
7 29 1 1 0 0 0
16 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 17 1 0 0 0 0
24 33 1 0 0 0 0
33 34 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 33 34
M SBL 1 1 38
M SMT 1 ^CH2OH
M SBV 1 38 -6.4944 5.7734
S SKP 8
ID FLID1CGS0001
KNApSAcK_ID C00010185
NAME (+)-Maackiain 3-O-glucoside;Sophojaponicin
CAS_RN 30142-39-3
FORMULA C22H22O10
EXACTMASS 446.121296924
AVERAGEMASS 446.40408
SMILES c(c2)(ccc(C([H])34)c2OCC3([H])c(c5)c(cc(O6)c5OC6)O4)OC(C(O)1)OC(CO)C(O)C1O
M END
