Mol:FLIAACCS0001
From Metabolomics.JP
(Difference between revisions)
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| − | 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 |
| − | -2.0043 -0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0043 -0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0043 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0043 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4480 -1.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4480 -1.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8917 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8917 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8917 -0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8917 -0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4480 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4480 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3354 -1.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3354 -1.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2209 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2209 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2209 -0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2209 -0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3354 -0.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3354 -0.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3354 -2.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3354 -2.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5604 -0.5397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5604 -0.5397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2026 2.1449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -1.2026 2.1449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -1.8082 1.6861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.8082 1.6861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.5513 1.0255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.5513 1.0255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.5444 0.3880 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.5444 0.3880 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.0811 0.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0811 0.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3861 1.4292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -1.3861 1.4292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -1.6121 2.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6121 2.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8430 2.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8430 2.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1867 0.6469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1867 0.6469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4480 -2.4664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4480 -2.4664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7770 -1.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7770 -1.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7770 -2.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7770 -2.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3716 -2.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3716 -2.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9662 -2.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9662 -2.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9662 -1.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9662 -1.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3716 -1.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3716 -1.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5604 -1.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5604 -1.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5604 -2.8539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5604 -2.8539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8592 1.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8592 1.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4022 2.3444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4022 2.3444 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 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 |
| − | 1 12 1 0 0 0 0 | + | 1 12 1 0 0 0 0 |
| − | 13 14 1 1 0 0 0 | + | 13 14 1 1 0 0 0 |
| − | 14 15 1 1 0 0 0 | + | 14 15 1 1 0 0 0 |
| − | 16 15 1 1 0 0 0 | + | 16 15 1 1 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
| − | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
| − | 13 19 1 0 0 0 0 | + | 13 19 1 0 0 0 0 |
| − | 14 20 1 0 0 0 0 | + | 14 20 1 0 0 0 0 |
| − | 15 21 1 0 0 0 0 | + | 15 21 1 0 0 0 0 |
| − | 6 16 1 0 0 0 0 | + | 6 16 1 0 0 0 0 |
| − | 3 22 1 0 0 0 0 | + | 3 22 1 0 0 0 0 |
| − | 8 23 1 0 0 0 0 | + | 8 23 1 0 0 0 0 |
| − | 23 24 2 0 0 0 0 | + | 23 24 2 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 2 0 0 0 0 | + | 25 26 2 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 28 2 0 0 0 0 | + | 27 28 2 0 0 0 0 |
| − | 28 23 1 0 0 0 0 | + | 28 23 1 0 0 0 0 |
| − | 27 29 1 0 0 0 0 | + | 27 29 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
| − | 18 31 1 0 0 0 0 | + | 18 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 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 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 34 | + | M SBL 1 1 34 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 34 -0.8592 1.455 | + | M SVB 1 34 -0.8592 1.455 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIAACCS0001 | + | ID FLIAACCS0001 |
| − | KNApSAcK_ID C00006093 | + | KNApSAcK_ID C00006093 |
| − | NAME 8-C-Glucosylorobol | + | NAME 8-C-Glucosylorobol |
| − | CAS_RN 66026-81-1 | + | CAS_RN 66026-81-1 |
| − | FORMULA C21H20O11 | + | FORMULA C21H20O11 |
| − | EXACTMASS 448.100561482 | + | EXACTMASS 448.100561482 |
| − | AVERAGEMASS 448.3769 | + | AVERAGEMASS 448.3769 |
| − | SMILES [C@H]([C@@H](O)1)(c(c(O)4)c(c(c(O)c4)2)OC=C(c(c3)cc(c(O)c3)O)C2=O)OC(CO)[C@H](O)[C@@H]1O | + | SMILES [C@H]([C@@H](O)1)(c(c(O)4)c(c(c(O)c4)2)OC=C(c(c3)cc(c(O)c3)O)C2=O)OC(CO)[C@H](O)[C@@H]1O |
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
-2.0043 -0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0043 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4480 -1.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8917 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8917 -0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4480 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3354 -1.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2209 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2209 -0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3354 -0.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3354 -2.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5604 -0.5397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2026 2.1449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8082 1.6861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5513 1.0255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5444 0.3880 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0811 0.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3861 1.4292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.6121 2.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8430 2.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1867 0.6469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4480 -2.4664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7770 -1.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7770 -2.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3716 -2.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9662 -2.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9662 -1.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3716 -1.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5604 -1.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5604 -2.8539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8592 1.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4022 2.3444 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 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
1 12 1 0 0 0 0
13 14 1 1 0 0 0
14 15 1 1 0 0 0
16 15 1 1 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 13 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
6 16 1 0 0 0 0
3 22 1 0 0 0 0
8 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 23 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
18 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 CH2OH
M SVB 1 34 -0.8592 1.455
S SKP 8
ID FLIAACCS0001
KNApSAcK_ID C00006093
NAME 8-C-Glucosylorobol
CAS_RN 66026-81-1
FORMULA C21H20O11
EXACTMASS 448.100561482
AVERAGEMASS 448.3769
SMILES [C@H]([C@@H](O)1)(c(c(O)4)c(c(c(O)c4)2)OC=C(c(c3)cc(c(O)c3)O)C2=O)OC(CO)[C@H](O)[C@@H]1O
M END
