Mol:FL7AAAGA0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 31 34 0 0 0 0 0 0 0 0999 V2000 | + | 31 34 0 0 0 0 0 0 0 0999 V2000 |
| − | 0.0002 -5.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0002 -5.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6327 -5.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6327 -5.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8524 -4.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8524 -4.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4395 -3.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4395 -3.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1930 -4.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1930 -4.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4128 -4.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4128 -4.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6592 -3.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6592 -3.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2463 -2.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2463 -2.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3862 -3.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3862 -3.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6060 -3.6124 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -0.6060 -3.6124 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7990 -2.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7990 -2.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5752 -1.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5752 -1.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9959 -1.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9959 -1.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6407 -1.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6407 -1.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8646 -2.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8646 -2.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4438 -2.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4438 -2.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0614 -1.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0614 -1.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2195 -5.8036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2195 -5.8036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4848 -4.3735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4848 -4.3735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8944 -1.9783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8944 -1.9783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3450 -0.6278 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.3450 -0.6278 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.9574 -1.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.9574 -1.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.7028 -1.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7028 -1.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4528 -1.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.4528 -1.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.8405 -0.6278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.8405 -0.6278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.0950 -0.8408 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.0950 -0.8408 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.6251 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6251 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4020 -0.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4020 -0.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8405 0.1155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8405 0.1155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2742 -1.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2742 -1.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4207 -2.6132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4207 -2.6132 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 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 9 11 1 0 0 0 0 | + | 9 11 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 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 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 14 17 1 0 0 0 0 | + | 14 17 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 |
| − | 21 22 1 0 0 0 0 | + | 21 22 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 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 22 20 1 0 0 0 0 | + | 22 20 1 0 0 0 0 |
| − | 20 8 1 0 0 0 0 | + | 20 8 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 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 30 31 | + | M SAL 1 2 30 31 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 33 3.2742 -1.624 | + | M SVB 1 33 3.2742 -1.624 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AAAGA0001 | + | ID FL7AAAGA0001 |
| − | KNApSAcK_ID C00006629 | + | KNApSAcK_ID C00006629 |
| − | NAME Fragarin | + | NAME Fragarin |
| − | CAS_RN 574-57-2 | + | CAS_RN 574-57-2 |
| − | FORMULA C21H21O10 | + | FORMULA C21H21O10 |
| − | EXACTMASS 433.113471892 | + | EXACTMASS 433.113471892 |
| − | AVERAGEMASS 433.38544 | + | AVERAGEMASS 433.38544 |
| − | SMILES c(c4)(ccc(O)c4)c(c(O[C@@H](C(O)3)O[C@H](CO)[C@H](O)C3O)1)[o+1]c(c2)c(c(cc(O)2)O)c1 | + | SMILES c(c4)(ccc(O)c4)c(c(O[C@@H](C(O)3)O[C@H](CO)[C@H](O)C3O)1)[o+1]c(c2)c(c(cc(O)2)O)c1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
31 34 0 0 0 0 0 0 0 0999 V2000
0.0002 -5.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6327 -5.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8524 -4.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4395 -3.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1930 -4.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4128 -4.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6592 -3.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2463 -2.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3862 -3.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6060 -3.6124 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.7990 -2.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5752 -1.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9959 -1.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6407 -1.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8646 -2.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4438 -2.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0614 -1.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2195 -5.8036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4848 -4.3735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8944 -1.9783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3450 -0.6278 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.9574 -1.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7028 -1.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4528 -1.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8405 -0.6278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0950 -0.8408 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.6251 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4020 -0.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8405 0.1155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2742 -1.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4207 -2.6132 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 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 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 11 1 0 0 0 0
14 17 1 0 0 0 0
1 18 1 0 0 0 0
3 19 1 0 0 0 0
21 22 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 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
22 20 1 0 0 0 0
20 8 1 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 CH2OH
M SVB 1 33 3.2742 -1.624
S SKP 8
ID FL7AAAGA0001
KNApSAcK_ID C00006629
NAME Fragarin
CAS_RN 574-57-2
FORMULA C21H21O10
EXACTMASS 433.113471892
AVERAGEMASS 433.38544
SMILES c(c4)(ccc(O)c4)c(c(O[C@@H](C(O)3)O[C@H](CO)[C@H](O)C3O)1)[o+1]c(c2)c(c(cc(O)2)O)c1
M END
