Mol:FLIE3ANI0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 27 30 0 0 0 0 0 0 0 0999 V2000 | + | 27 30 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.8957 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8957 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8957 -0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8957 -0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3394 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3394 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7831 -0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7831 -0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7831 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7831 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3394 0.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3394 0.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2268 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2268 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6705 -0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6705 -0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2268 0.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2268 0.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1144 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1144 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1144 -1.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1144 -1.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4804 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4804 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0752 -1.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0752 -1.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0752 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0752 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4804 -0.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4804 -0.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2251 -1.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2251 -1.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4520 0.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4520 0.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6705 0.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6705 0.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1143 0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1143 0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6694 -0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6694 -0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6694 -1.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6694 -1.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2636 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2636 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8578 -0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8578 -0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8578 0.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8578 0.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4520 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4520 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0613 1.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0613 1.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6247 2.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6247 2.3435 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 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 9 5 1 0 0 0 0 | + | 9 5 1 0 0 0 0 |
| − | 8 10 1 0 0 0 0 | + | 8 10 1 0 0 0 0 |
| − | 10 11 2 0 0 0 0 | + | 10 11 2 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 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 10 1 0 0 0 0 | + | 15 10 1 0 0 0 0 |
| − | 7 16 1 0 0 0 0 | + | 7 16 1 0 0 0 0 |
| − | 17 1 1 0 0 0 0 | + | 17 1 1 0 0 0 0 |
| − | 11 16 1 0 0 0 0 | + | 11 16 1 0 0 0 0 |
| − | 8 18 1 0 0 0 0 | + | 8 18 1 0 0 0 0 |
| − | 18 9 1 0 0 0 0 | + | 18 9 1 0 0 0 0 |
| − | 18 19 2 0 0 0 0 | + | 18 19 2 0 0 0 0 |
| − | 14 20 1 0 0 0 0 | + | 14 20 1 0 0 0 0 |
| − | 13 21 1 0 0 0 0 | + | 13 21 1 0 0 0 0 |
| − | 20 22 1 0 0 0 0 | + | 20 22 1 0 0 0 0 |
| − | 22 23 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 23 25 1 0 0 0 0 | + | 23 25 1 0 0 0 0 |
| − | 6 26 1 0 0 0 0 | + | 6 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 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 26 27 | + | M SAL 1 2 26 27 |
| − | M SBL 1 1 29 | + | M SBL 1 1 29 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 29 -2.0613 1.4439 | + | M SVB 1 29 -2.0613 1.4439 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIE3ANI0001 | + | ID FLIE3ANI0001 |
| − | KNApSAcK_ID C00010059 | + | KNApSAcK_ID C00010059 |
| − | NAME Puerarostan;3,9-Dihydroxy-4-methoxy-8-prenylcoumestan | + | NAME Puerarostan;3,9-Dihydroxy-4-methoxy-8-prenylcoumestan |
| − | CAS_RN 116107-16-5 | + | CAS_RN 116107-16-5 |
| − | FORMULA C21H18O6 | + | FORMULA C21H18O6 |
| − | EXACTMASS 366.110338308 | + | EXACTMASS 366.110338308 |
| − | AVERAGEMASS 366.36402 | + | AVERAGEMASS 366.36402 |
| − | SMILES COc(c4O)c(c1cc4)OC(c(c23)c1oc2cc(O)c(c3)CC=C(C)C)=O | + | SMILES COc(c4O)c(c1cc4)OC(c(c23)c1oc2cc(O)c(c3)CC=C(C)C)=O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
27 30 0 0 0 0 0 0 0 0999 V2000
-2.8957 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8957 -0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3394 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7831 -0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7831 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3394 0.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2268 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6705 -0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2268 0.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1144 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1144 -1.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4804 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0752 -1.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0752 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4804 -0.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2251 -1.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4520 0.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6705 0.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1143 0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 -0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 -1.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2636 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 -0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 0.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4520 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0613 1.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6247 2.3435 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 2 0 0 0 0
9 5 1 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
11 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 10 1 0 0 0 0
7 16 1 0 0 0 0
17 1 1 0 0 0 0
11 16 1 0 0 0 0
8 18 1 0 0 0 0
18 9 1 0 0 0 0
18 19 2 0 0 0 0
14 20 1 0 0 0 0
13 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
6 26 1 0 0 0 0
26 27 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 26 27
M SBL 1 1 29
M SMT 1 OCH3
M SVB 1 29 -2.0613 1.4439
S SKP 8
ID FLIE3ANI0001
KNApSAcK_ID C00010059
NAME Puerarostan;3,9-Dihydroxy-4-methoxy-8-prenylcoumestan
CAS_RN 116107-16-5
FORMULA C21H18O6
EXACTMASS 366.110338308
AVERAGEMASS 366.36402
SMILES COc(c4O)c(c1cc4)OC(c(c23)c1oc2cc(O)c(c3)CC=C(C)C)=O
M END
