Mol:FL5FECGS0013
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 |
| − | -0.5558 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5558 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5558 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5558 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0005 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0005 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5568 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5568 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5568 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5568 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0005 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0005 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1131 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1131 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6694 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6694 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6694 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6694 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1131 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1131 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1131 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1131 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2255 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2255 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7925 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7925 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3595 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3595 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3595 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3595 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7925 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7925 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2255 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2255 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1119 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1119 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0005 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0005 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9934 1.1658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9934 1.1658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7925 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7925 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5161 -0.0645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.5161 -0.0645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.0891 -0.6280 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.0891 -0.6280 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.4743 -0.3889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.4743 -0.3889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.8811 -0.3825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.8811 -0.3825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.3122 0.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3122 0.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9402 -0.1769 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.9402 -0.1769 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.0650 -0.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0650 -0.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4921 -1.1586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4921 -1.1586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1221 -0.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1221 -0.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1754 0.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1754 0.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1534 0.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1534 0.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8301 -1.1807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8301 -1.1807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6416 -1.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6416 -1.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2702 -0.7269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2702 -0.7269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2702 -1.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2702 -1.5518 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 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 20 15 1 0 0 0 0 | + | 20 15 1 0 0 0 0 |
| − | 16 21 1 0 0 0 0 | + | 16 21 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 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 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 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 25 18 1 0 0 0 0 | + | 25 18 1 0 0 0 0 |
| − | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 8 33 1 0 0 0 0 | + | 8 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 2 35 1 0 0 0 0 | + | 2 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 -3.1754 0.5489 | + | M SVB 3 34 -3.1754 0.5489 |
| − | 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 -1.2702 -0.7269 | + | M SVB 2 38 -1.2702 -0.7269 |
| − | 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 1.6618 -1.2148 | + | M SVB 1 36 1.6618 -1.2148 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FECGS0013 | + | ID FL5FECGS0013 |
| − | KNApSAcK_ID C00005655 | + | KNApSAcK_ID C00005655 |
| − | NAME Axillaroside | + | NAME Axillaroside |
| − | CAS_RN 41749-40-0 | + | CAS_RN 41749-40-0 |
| − | FORMULA C23H24O13 | + | FORMULA C23H24O13 |
| − | EXACTMASS 508.121690854 | + | EXACTMASS 508.121690854 |
| − | AVERAGEMASS 508.42886 | + | AVERAGEMASS 508.42886 |
| − | SMILES O=C(c24)C(OC)=C(Oc2cc(c(c4O)OC)O[C@@H]([C@@H](O)3)OC(CO)[C@@H]([C@@H]3O)O)c(c1)ccc(c1O)O | + | SMILES O=C(c24)C(OC)=C(Oc2cc(c(c4O)OC)O[C@@H]([C@@H](O)3)OC(CO)[C@@H]([C@@H]3O)O)c(c1)ccc(c1O)O |
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
-0.5558 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5558 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0005 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5568 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5568 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0005 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2255 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7925 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3595 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3595 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7925 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2255 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1119 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0005 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 1.1658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7925 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5161 -0.0645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0891 -0.6280 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4743 -0.3889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8811 -0.3825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3122 0.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9402 -0.1769 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.0650 -0.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4921 -1.1586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1221 -0.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1754 0.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1534 0.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8301 -1.1807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6416 -1.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2702 -0.7269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2702 -1.5518 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
3 19 1 0 0 0 0
20 15 1 0 0 0 0
16 21 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 18 1 0 0 0 0
27 31 1 0 0 0 0
31 32 1 0 0 0 0
8 33 1 0 0 0 0
33 34 1 0 0 0 0
2 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 -3.1754 0.5489
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 -1.2702 -0.7269
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 1.6618 -1.2148
S SKP 8
ID FL5FECGS0013
KNApSAcK_ID C00005655
NAME Axillaroside
CAS_RN 41749-40-0
FORMULA C23H24O13
EXACTMASS 508.121690854
AVERAGEMASS 508.42886
SMILES O=C(c24)C(OC)=C(Oc2cc(c(c4O)OC)O[C@@H]([C@@H](O)3)OC(CO)[C@@H]([C@@H]3O)O)c(c1)ccc(c1O)O
M END
