Mol:FLIAACGS0003
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 38 41 0 0 0 0 0 0 0 0999 V2000 | + | 38 41 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.2808 0.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2808 0.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7245 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7245 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1682 0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1682 0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3879 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3879 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3879 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3879 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9647 -1.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9647 -1.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5414 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5414 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5414 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5414 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9647 0.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9647 0.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7243 -0.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7243 -0.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1682 -1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1682 -1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9647 -1.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9647 -1.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1178 -1.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1178 -1.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1178 -1.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1178 -1.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6691 -2.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6691 -2.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2205 -1.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2205 -1.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2205 -1.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2205 -1.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6691 -0.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6691 -0.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3847 -0.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3847 -0.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0384 -0.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0384 -0.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5398 -0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5398 -0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0202 -0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0202 -0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4083 0.0440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4083 0.0440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9176 -0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9176 -0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7718 -0.2713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7718 -0.2713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5782 -0.5311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5782 -0.5311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2541 -0.7905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2541 -0.7905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2795 0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2795 0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1786 -1.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1786 -1.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7718 -2.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7718 -2.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2795 1.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2795 1.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8000 1.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8000 1.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2391 1.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2391 1.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8012 1.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8012 1.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1015 1.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1015 1.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8012 2.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8012 2.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8000 2.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8000 2.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7718 -0.8454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7718 -0.8454 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 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 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 2 0 0 0 0 | + | 6 12 2 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 |
| − | 24 28 1 0 0 0 0 | + | 24 28 1 0 0 0 0 |
| − | 22 1 1 0 0 0 0 | + | 22 1 1 0 0 0 0 |
| − | 11 29 1 0 0 0 0 | + | 11 29 1 0 0 0 0 |
| − | 16 30 1 0 0 0 0 | + | 16 30 1 0 0 0 0 |
| − | 31 28 1 0 0 0 0 | + | 31 28 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 34 36 2 0 0 0 0 | + | 34 36 2 0 0 0 0 |
| − | 32 37 2 0 0 0 0 | + | 32 37 2 0 0 0 0 |
| − | 17 38 1 0 0 0 0 | + | 17 38 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIAACGS0003 | + | ID FLIAACGS0003 |
| − | KNApSAcK_ID C00010142 | + | KNApSAcK_ID C00010142 |
| − | NAME Orobol 7-O-(6''-malonylglucoside) | + | NAME Orobol 7-O-(6''-malonylglucoside) |
| − | CAS_RN 92632-64-9 | + | CAS_RN 92632-64-9 |
| − | FORMULA C24H22O14 | + | FORMULA C24H22O14 |
| − | EXACTMASS 534.100955412 | + | EXACTMASS 534.100955412 |
| − | AVERAGEMASS 534.42308 | + | AVERAGEMASS 534.42308 |
| − | SMILES O=C(CC(O)=O)OCC(C(O)4)OC(C(C4O)O)Oc(c1)cc(O2)c(C(=O)C(c(c3)cc(c(c3)O)O)=C2)c1O | + | SMILES O=C(CC(O)=O)OCC(C(O)4)OC(C(C4O)O)Oc(c1)cc(O2)c(C(=O)C(c(c3)cc(c(c3)O)O)=C2)c1O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
38 41 0 0 0 0 0 0 0 0999 V2000
-1.2808 0.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7245 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1682 0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3879 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3879 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9647 -1.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5414 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5414 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9647 0.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7243 -0.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1682 -1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9647 -1.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1178 -1.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1178 -1.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 -2.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2205 -1.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2205 -1.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 -0.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3847 -0.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0384 -0.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5398 -0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0202 -0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4083 0.0440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9176 -0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7718 -0.2713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5782 -0.5311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2541 -0.7905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2795 0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1786 -1.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7718 -2.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2795 1.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 1.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2391 1.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8012 1.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1015 1.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8012 2.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 2.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7718 -0.8454 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 2 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 2 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
24 28 1 0 0 0 0
22 1 1 0 0 0 0
11 29 1 0 0 0 0
16 30 1 0 0 0 0
31 28 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
32 37 2 0 0 0 0
17 38 1 0 0 0 0
S SKP 8
ID FLIAACGS0003
KNApSAcK_ID C00010142
NAME Orobol 7-O-(6''-malonylglucoside)
CAS_RN 92632-64-9
FORMULA C24H22O14
EXACTMASS 534.100955412
AVERAGEMASS 534.42308
SMILES O=C(CC(O)=O)OCC(C(O)4)OC(C(C4O)O)Oc(c1)cc(O2)c(C(=O)C(c(c3)cc(c(c3)O)O)=C2)c1O
M END
