Mol:FLIA2CGS0004
From Metabolomics.JP
(Difference between revisions)
| Line 129: | Line 129: | ||
M SMT 1 OCH3 | M SMT 1 OCH3 | ||
M SVB 1 41 4.0164 -1.0912 | M SVB 1 41 4.0164 -1.0912 | ||
| − | S SKP | + | S SKP 8 |
| − | + | ||
| − | + | ||
| − | + | ||
| − | + | ||
| − | + | ||
| − | + | ||
| − | + | ||
| − | + | ||
ID FLIA2CGS0004 | ID FLIA2CGS0004 | ||
| + | KNApSAcK_ID C00010101 | ||
| + | NAME Cladrastin 7-O-laminaribioside | ||
| + | CAS_RN 68862-15-7 | ||
FORMULA C30H36O16 | FORMULA C30H36O16 | ||
EXACTMASS 652.200335104 | EXACTMASS 652.200335104 | ||
AVERAGEMASS 652.59724 | AVERAGEMASS 652.59724 | ||
| − | SMILES O( | + | SMILES COc(c(OC)5)ccc(c5)C(C4=O)=COc(c14)cc(O[C@@H]([C@H]2O)OC([C@H](O)[C@H](O[C@@H]([C@@H](O)3)OC([C@@H]([C@@H]3O)O)CO)2)CO)c(c1)OC |
| + | M END | ||
Latest revision as of 11:42, 9 April 2009
Copyright: ARM project http://www.metabolome.jp/
46 50 0 0 0 0 0 0 0 0999 V2000
-0.6789 1.0715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1226 0.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4337 1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9898 0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9898 0.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5665 -0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1432 0.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1432 0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5665 1.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1224 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4337 -0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5665 -0.9140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7196 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7196 -0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2709 -1.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8223 -0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8223 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2709 0.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7828 0.8677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4366 0.4107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9380 0.6046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4183 0.5989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8065 0.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3158 0.7766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.1698 1.0912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9147 0.1589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6523 0.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2026 -1.1600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6955 -1.4279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3256 -1.0415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8523 -0.8270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3564 -0.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7407 -1.0452 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.6224 -1.3128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8098 -1.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8640 -1.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6883 -1.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5544 -1.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3736 0.0701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0881 -0.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5854 1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9472 2.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8369 0.2004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8369 -0.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2923 -0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2567 -0.7649 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
22 1 1 0 0 0 0
28 29 1 1 0 0 0
29 30 1 1 0 0 0
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 28 1 0 0 0 0
28 34 1 0 0 0 0
29 35 1 0 0 0 0
30 36 1 0 0 0 0
31 26 1 0 0 0 0
16 37 1 0 0 0 0
37 38 1 0 0 0 0
17 39 1 0 0 0 0
39 40 1 0 0 0 0
24 41 1 0 0 0 0
41 42 1 0 0 0 0
10 43 1 0 0 0 0
43 44 1 0 0 0 0
33 45 1 0 0 0 0
45 46 1 0 0 0 0
M STY 1 5 SUP
M SLB 1 5 5
M SAL 5 2 45 46
M SBL 5 1 49
M SMT 5 CH2OH
M SVB 5 49 -4.5035 0.3693
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 41 42
M SBL 4 1 45
M SMT 4 CH2OH
M SVB 4 45 -2.5854 1.5037
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 43 44
M SBL 3 1 47
M SMT 3 OCH3
M SVB 3 47 -0.8369 0.2004
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 39 40
M SBL 2 1 43
M SMT 2 OCH3
M SVB 2 43 4.3736 0.0701
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 37 38
M SBL 1 1 41
M SMT 1 OCH3
M SVB 1 41 4.0164 -1.0912
S SKP 8
ID FLIA2CGS0004
KNApSAcK_ID C00010101
NAME Cladrastin 7-O-laminaribioside
CAS_RN 68862-15-7
FORMULA C30H36O16
EXACTMASS 652.200335104
AVERAGEMASS 652.59724
SMILES COc(c(OC)5)ccc(c5)C(C4=O)=COc(c14)cc(O[C@@H]([C@H]2O)OC([C@H](O)[C@H](O[C@@H]([C@@H](O)3)OC([C@@H]([C@@H]3O)O)CO)2)CO)c(c1)OC
M END
