Mol:FL1CQUNS0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 23 24 0 0 0 0 0 0 0 0999 V2000 | + | 23 24 0 0 0 0 0 0 0 0999 V2000 |
| − | 1.4796 0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4796 0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4796 -0.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4796 -0.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0359 -0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0359 -0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5922 -0.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5922 -0.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5922 0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5922 0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0359 0.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0359 0.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3464 -0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3464 -0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9027 -0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9027 -0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2097 -0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2097 -0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7707 -0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7707 -0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2097 -1.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2097 -1.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7707 0.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7707 0.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3233 0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3233 0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8760 0.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8760 0.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8760 -0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8760 -0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3233 -0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3233 -0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3233 -1.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3233 -1.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0953 0.8607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0953 0.8607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4285 -0.5964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4285 -0.5964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9173 0.7068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9173 0.7068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6650 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6650 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0471 1.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0471 1.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6123 2.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6123 2.1523 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 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 7 9 1 0 0 0 0 | + | 7 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 9 11 2 0 0 0 0 | + | 9 11 2 0 0 0 0 |
| − | 2 8 1 0 0 0 0 | + | 2 8 1 0 0 0 0 |
| − | 10 12 1 0 0 0 0 | + | 10 12 1 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 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 10 2 0 0 0 0 | + | 16 10 2 0 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 12 18 2 0 0 0 0 | + | 12 18 2 0 0 0 0 |
| − | 15 19 2 0 0 0 0 | + | 15 19 2 0 0 0 0 |
| − | 14 20 1 0 0 0 0 | + | 14 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 13 22 1 0 0 0 0 | + | 13 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 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 22 23 | + | M SAL 2 2 22 23 |
| − | M SBL 2 1 23 | + | M SBL 2 1 23 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 23 -1.0471 1.2518 | + | M SVB 2 23 -1.0471 1.2518 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 20 21 | + | M SAL 1 2 20 21 |
| − | M SBL 1 1 21 | + | M SBL 1 1 21 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 21 -1.7672 0.6918 | + | M SVB 1 21 -1.7672 0.6918 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1CQUNS0002 | + | ID FL1CQUNS0002 |
| − | KNApSAcK_ID C00007175 | + | KNApSAcK_ID C00007175 |
| − | NAME Methylpedicinin | + | NAME Methylpedicinin |
| − | CAS_RN 77646-06-1 | + | CAS_RN 77646-06-1 |
| − | FORMULA C17H14O6 | + | FORMULA C17H14O6 |
| − | EXACTMASS 314.07903818 | + | EXACTMASS 314.07903818 |
| − | AVERAGEMASS 314.28945999999996 | + | AVERAGEMASS 314.28945999999996 |
| − | SMILES COc(c(=O)1)c(OC)c(=O)c(C(=O)C=Cc(c2)cccc2)c(O)1 | + | SMILES COc(c(=O)1)c(OC)c(=O)c(C(=O)C=Cc(c2)cccc2)c(O)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
23 24 0 0 0 0 0 0 0 0999 V2000
1.4796 0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4796 -0.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0359 -0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5922 -0.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5922 0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0359 0.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3464 -0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9027 -0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2097 -0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7707 -0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2097 -1.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7707 0.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3233 0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8760 0.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8760 -0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3233 -0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3233 -1.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0953 0.8607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4285 -0.5964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9173 0.7068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6650 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0471 1.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6123 2.1523 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
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
2 8 1 0 0 0 0
10 12 1 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 1 0 0 0 0
16 10 2 0 0 0 0
16 17 1 0 0 0 0
12 18 2 0 0 0 0
15 19 2 0 0 0 0
14 20 1 0 0 0 0
20 21 1 0 0 0 0
13 22 1 0 0 0 0
22 23 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 22 23
M SBL 2 1 23
M SMT 2 OCH3
M SVB 2 23 -1.0471 1.2518
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 20 21
M SBL 1 1 21
M SMT 1 OCH3
M SVB 1 21 -1.7672 0.6918
S SKP 8
ID FL1CQUNS0002
KNApSAcK_ID C00007175
NAME Methylpedicinin
CAS_RN 77646-06-1
FORMULA C17H14O6
EXACTMASS 314.07903818
AVERAGEMASS 314.28945999999996
SMILES COc(c(=O)1)c(OC)c(=O)c(C(=O)C=Cc(c2)cccc2)c(O)1
M END
