Mol:FL2FABGS0004
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 35 0 0 0 0 0 0 0 0999 V2000 | + | 32 35 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.1217 0.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1217 0.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1217 -0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1217 -0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5654 -0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5654 -0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0091 -0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0091 -0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0091 0.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0091 0.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5654 0.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5654 0.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5472 -0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5472 -0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1035 -0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1035 -0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1035 0.1449 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.1035 0.1449 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.5472 0.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5472 0.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6596 0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6596 0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2266 0.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2266 0.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7935 0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7935 0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7935 1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7935 1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2266 1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2266 1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6596 1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6596 1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5472 -1.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5472 -1.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6780 0.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6780 0.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5654 -1.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5654 -1.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7123 0.2696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.7123 0.2696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.3682 -0.1847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.3682 -0.1847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.8727 0.0080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.8727 0.0080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.3945 0.0132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.3945 0.0132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.7420 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7420 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2482 0.1790 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.2482 0.1790 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.0970 0.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0970 0.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6930 -0.6122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6930 -0.6122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5888 -0.4686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5888 -0.4686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3826 1.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3826 1.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0971 1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0971 1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4363 0.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4363 0.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.3935 1.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3935 1.2717 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 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 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 |
| − | 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 |
| − | 7 17 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
| − | 18 1 1 0 0 0 0 | + | 18 1 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 20 1 0 0 0 0 | + | 25 20 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 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 23 18 1 0 0 0 0 | + | 23 18 1 0 0 0 0 |
| − | 14 29 1 0 0 0 0 | + | 14 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 25 31 1 0 0 0 0 | + | 25 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 31 32 | + | M SAL 2 2 31 32 |
| − | M SBL 2 1 34 | + | M SBL 2 1 34 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 34 -3.4363 0.9823 | + | M SVB 2 34 -3.4363 0.9823 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 29 30 | + | M SAL 1 2 29 30 |
| − | M SBL 1 1 32 | + | M SBL 1 1 32 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 32 3.3826 1.4608 | + | M SVB 1 32 3.3826 1.4608 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL2FABGS0004 | + | ID FL2FABGS0004 |
| − | KNApSAcK_ID C00008222 | + | KNApSAcK_ID C00008222 |
| − | NAME Isosakuranin | + | NAME Isosakuranin |
| − | CAS_RN 494-69-0 | + | CAS_RN 494-69-0 |
| − | FORMULA C22H24O10 | + | FORMULA C22H24O10 |
| − | EXACTMASS 448.136946988 | + | EXACTMASS 448.136946988 |
| − | AVERAGEMASS 448.41996000000006 | + | AVERAGEMASS 448.41996000000006 |
| − | SMILES [C@H]([C@@H]1O)([C@H](C(O[C@H]1Oc(c4)cc(c(c4O)3)OC(CC3=O)c(c2)ccc(OC)c2)CO)O)O | + | SMILES [C@H]([C@@H]1O)([C@H](C(O[C@H]1Oc(c4)cc(c(c4O)3)OC(CC3=O)c(c2)ccc(OC)c2)CO)O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-1.1217 0.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1217 -0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5654 -0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0091 -0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0091 0.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5654 0.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5472 -0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1035 -0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1035 0.1449 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.5472 0.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6596 0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2266 0.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7935 0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7935 1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2266 1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6596 1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5472 -1.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6780 0.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5654 -1.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7123 0.2696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3682 -0.1847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8727 0.0080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3945 0.0132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7420 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2482 0.1790 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.0970 0.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6930 -0.6122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5888 -0.4686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3826 1.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0971 1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4363 0.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3935 1.2717 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 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 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
7 17 2 0 0 0 0
18 1 1 0 0 0 0
3 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 18 1 0 0 0 0
14 29 1 0 0 0 0
29 30 1 0 0 0 0
25 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 31 32
M SBL 2 1 34
M SMT 2 CH2OH
M SVB 2 34 -3.4363 0.9823
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 32
M SMT 1 OCH3
M SVB 1 32 3.3826 1.4608
S SKP 8
ID FL2FABGS0004
KNApSAcK_ID C00008222
NAME Isosakuranin
CAS_RN 494-69-0
FORMULA C22H24O10
EXACTMASS 448.136946988
AVERAGEMASS 448.41996000000006
SMILES [C@H]([C@@H]1O)([C@H](C(O[C@H]1Oc(c4)cc(c(c4O)3)OC(CC3=O)c(c2)ccc(OC)c2)CO)O)O
M END
