Mol:FL5FEAGS0005
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 36 0 0 0 0 0 0 0 0999 V2000 | + | 33 36 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.1496 -0.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1496 -0.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1496 -0.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1496 -0.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5933 -1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5933 -1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0370 -0.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0370 -0.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0370 -0.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0370 -0.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5933 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5933 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4807 -1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4807 -1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9244 -0.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9244 -0.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9244 -0.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9244 -0.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4807 0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4807 0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4807 -1.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4807 -1.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3683 0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3683 0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1987 -0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1987 -0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7656 0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7656 0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7656 0.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7656 0.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1987 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1987 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3683 0.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3683 0.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7057 0.0373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7057 0.0373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4910 -1.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4910 -1.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3324 1.0883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3324 1.0883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7057 -1.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7057 -1.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7855 0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7855 0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5109 0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5109 0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9895 1.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9895 1.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8113 1.8202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8113 1.8202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0859 1.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0859 1.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6072 1.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6072 1.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2744 1.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2744 1.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2264 0.1676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2264 0.1676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6625 0.0428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6625 0.0428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7057 1.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7057 1.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0298 -1.4078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0298 -1.4078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3153 -1.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3153 -1.8203 0.0000 C 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 |
| − | 9 12 1 0 0 0 0 | + | 9 12 1 0 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
| − | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 8 19 1 0 0 0 0 | + | 8 19 1 0 0 0 0 |
| − | 20 15 1 0 0 0 0 | + | 20 15 1 0 0 0 0 |
| − | 2 21 1 0 0 0 0 | + | 2 21 1 0 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 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 1 1 0 0 0 | + | 26 27 1 1 0 0 0 |
| − | 27 22 1 1 0 0 0 | + | 27 22 1 1 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 22 29 1 0 0 0 0 | + | 22 29 1 0 0 0 0 |
| − | 23 30 1 0 0 0 0 | + | 23 30 1 0 0 0 0 |
| − | 24 31 1 0 0 0 0 | + | 24 31 1 0 0 0 0 |
| − | 26 20 1 0 0 0 0 | + | 26 20 1 0 0 0 0 |
| − | 3 32 1 0 0 0 0 | + | 3 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 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 32 33 | + | M SAL 1 2 32 33 |
| − | M SBL 1 1 35 | + | M SBL 1 1 35 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 35 -8.9444 3.2270 | + | M SBV 1 35 -8.9444 3.2270 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FEAGS0005 | + | ID FL5FEAGS0005 |
| − | KNApSAcK_ID C00005314 | + | KNApSAcK_ID C00005314 |
| − | NAME Vogelin | + | NAME Vogelin |
| − | CAS_RN 35286-53-4 | + | CAS_RN 35286-53-4 |
| − | FORMULA C22H22O11 | + | FORMULA C22H22O11 |
| − | EXACTMASS 462.116211546 | + | EXACTMASS 462.116211546 |
| − | AVERAGEMASS 462.40348000000006 | + | AVERAGEMASS 462.40348000000006 |
| − | SMILES Oc(c(OC)1)c(cc(O2)c1C(C(=C2c(c4)ccc(c4)OC(C3O)OC(C(O)C3O)C)O)=O)O | + | SMILES Oc(c(OC)1)c(cc(O2)c1C(C(=C2c(c4)ccc(c4)OC(C3O)OC(C(O)C3O)C)O)=O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
-3.1496 -0.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1496 -0.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5933 -1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0370 -0.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0370 -0.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5933 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4807 -1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9244 -0.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9244 -0.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4807 0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4807 -1.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3683 0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1987 -0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7656 0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7656 0.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1987 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3683 0.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7057 0.0373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4910 -1.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3324 1.0883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7057 -1.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7855 0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5109 0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9895 1.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8113 1.8202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0859 1.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6072 1.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2744 1.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2264 0.1676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6625 0.0428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7057 1.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0298 -1.4078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3153 -1.8203 0.0000 C 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
9 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
1 18 1 0 0 0 0
8 19 1 0 0 0 0
20 15 1 0 0 0 0
2 21 1 0 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 26 1 0 0 0 0
26 27 1 1 0 0 0
27 22 1 1 0 0 0
27 28 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
24 31 1 0 0 0 0
26 20 1 0 0 0 0
3 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 OCH3
M SBV 1 35 -8.9444 3.2270
S SKP 8
ID FL5FEAGS0005
KNApSAcK_ID C00005314
NAME Vogelin
CAS_RN 35286-53-4
FORMULA C22H22O11
EXACTMASS 462.116211546
AVERAGEMASS 462.40348000000006
SMILES Oc(c(OC)1)c(cc(O2)c1C(C(=C2c(c4)ccc(c4)OC(C3O)OC(C(O)C3O)C)O)=O)O
M END
