Mol:FLIAAINP0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 29 32 0 0 0 0 0 0 0 0999 V2000 | + | 29 32 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.8407 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8407 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8407 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8407 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2844 0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2844 0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7281 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7281 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7281 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7281 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2844 1.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2844 1.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1718 0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1718 0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3845 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3845 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3845 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3845 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1718 1.3109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1718 1.3109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9406 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9406 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9406 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9406 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5354 -1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5354 -1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1302 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1302 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1302 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1302 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5354 0.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5354 0.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1718 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1718 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3968 1.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3968 1.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3969 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3969 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7244 -1.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7244 -1.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2844 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2844 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9533 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9533 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9533 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9533 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9533 1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9533 1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4388 0.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4388 0.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1180 -1.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1180 -1.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8325 -1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8325 -1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7244 0.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7244 0.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4388 -0.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4388 -0.0431 0.0000 C 0 0 0 0 0 0 0 0 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 |
| − | 8 11 1 0 0 0 0 | + | 8 11 1 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 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 11 2 0 0 0 0 | + | 16 11 2 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 7 17 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 2 19 1 0 0 0 0 | + | 2 19 1 0 0 0 0 |
| − | 14 20 1 0 0 0 0 | + | 14 20 1 0 0 0 0 |
| − | 3 21 1 0 0 0 0 | + | 3 21 1 0 0 0 0 |
| − | 18 22 1 0 0 0 0 | + | 18 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 19 2 0 0 0 0 | + | 23 19 2 0 0 0 0 |
| − | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
| − | 22 25 1 0 0 0 0 | + | 22 25 1 0 0 0 0 |
| − | 13 26 1 0 0 0 0 | + | 13 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 15 28 1 0 0 0 0 | + | 15 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 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 SBV 1 29 -4.9765 4.5514 | + | M SBV 1 29 -4.9765 4.5514 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 28 29 | + | M SAL 2 2 28 29 |
| − | M SBL 2 1 31 | + | M SBL 2 1 31 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SBV 2 31 -3.9649 5.0659 | + | M SBV 2 31 -3.9649 5.0659 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIAAINP0001 | + | ID FLIAAINP0001 |
| − | KNApSAcK_ID C00009893 | + | KNApSAcK_ID C00009893 |
| − | NAME Pumilaisoflavone D | + | NAME Pumilaisoflavone D |
| − | CAS_RN 122221-91-4 | + | CAS_RN 122221-91-4 |
| − | FORMULA C22H20O7 | + | FORMULA C22H20O7 |
| − | EXACTMASS 396.120902994 | + | EXACTMASS 396.120902994 |
| − | AVERAGEMASS 396.39 | + | AVERAGEMASS 396.39 |
| − | SMILES C(O4)(C=Cc(c43)c(c(C1=O)c(c3)OC=C(c(c2)cc(c(c(OC)2)O)OC)1)O)(C)C | + | SMILES C(O4)(C=Cc(c43)c(c(C1=O)c(c3)OC=C(c(c2)cc(c(c(OC)2)O)OC)1)O)(C)C |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
29 32 0 0 0 0 0 0 0 0999 V2000
-1.8407 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8407 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2844 0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7281 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7281 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2844 1.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1718 0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3845 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3845 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1718 1.3109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9406 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9406 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5354 -1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1302 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1302 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5354 0.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1718 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3968 1.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3969 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7244 -1.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2844 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9533 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9533 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9533 1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4388 0.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1180 -1.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8325 -1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7244 0.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4388 -0.0431 0.0000 C 0 0 0 0 0 0 0 0 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
8 11 1 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 16 1 0 0 0 0
16 11 2 0 0 0 0
1 2 1 0 0 0 0
7 17 2 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
14 20 1 0 0 0 0
3 21 1 0 0 0 0
18 22 1 0 0 0 0
22 23 1 0 0 0 0
23 19 2 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
13 26 1 0 0 0 0
26 27 1 0 0 0 0
15 28 1 0 0 0 0
28 29 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 SBV 1 29 -4.9765 4.5514
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 28 29
M SBL 2 1 31
M SMT 2 OCH3
M SBV 2 31 -3.9649 5.0659
S SKP 8
ID FLIAAINP0001
KNApSAcK_ID C00009893
NAME Pumilaisoflavone D
CAS_RN 122221-91-4
FORMULA C22H20O7
EXACTMASS 396.120902994
AVERAGEMASS 396.39
SMILES C(O4)(C=Cc(c43)c(c(C1=O)c(c3)OC=C(c(c2)cc(c(c(OC)2)O)OC)1)O)(C)C
M END
