Mol:FL3FAINI0001
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 31 0 0 0 0 0 0 0 0999 V2000 | + | 29 31 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.1416 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1416 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1416 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1416 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5853 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5853 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0290 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0290 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0290 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0290 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5853 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5853 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4727 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4727 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0836 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0836 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0836 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0836 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4727 0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4727 0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4727 -1.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4727 -1.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6397 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6397 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2067 -0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2067 -0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7737 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7737 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7737 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7737 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2067 0.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2067 0.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6397 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6397 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5853 -1.9267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5853 -1.9267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5853 0.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5853 0.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3187 0.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3187 0.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1414 0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1414 0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1414 1.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1414 1.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5853 1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5853 1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6977 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6977 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6975 1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6975 1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6397 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6397 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5058 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5058 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4901 1.5582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4901 1.5582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2046 1.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2046 1.1457 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 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 6 19 1 0 0 0 0 | + | 6 19 1 0 0 0 0 |
| − | 20 15 1 0 0 0 0 | + | 20 15 1 0 0 0 0 |
| − | 19 21 1 0 0 0 0 | + | 19 21 1 0 0 0 0 |
| − | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 1 24 1 0 0 0 0 | + | 1 24 1 0 0 0 0 |
| − | 22 25 1 0 0 0 0 | + | 22 25 1 0 0 0 0 |
| − | 14 26 1 0 0 0 0 | + | 14 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 16 28 1 0 0 0 0 | + | 16 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 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 28 29 | + | M SAL 2 2 28 29 |
| − | M SBL 2 1 30 | + | M SBL 2 1 30 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 30 1.4901 1.5582 | + | M SVB 2 30 1.4901 1.5582 |
| − | 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 28 | + | M SBL 1 1 28 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 28 1.9832 -0.2063 | + | M SVB 1 28 1.9832 -0.2063 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FAINI0001 | + | ID FL3FAINI0001 |
| − | KNApSAcK_ID C00004040 | + | KNApSAcK_ID C00004040 |
| − | NAME Baohuosu | + | NAME Baohuosu |
| − | CAS_RN 119730-90-4 | + | CAS_RN 119730-90-4 |
| − | FORMULA C22H22O7 | + | FORMULA C22H22O7 |
| − | EXACTMASS 398.136553058 | + | EXACTMASS 398.136553058 |
| − | AVERAGEMASS 398.40588 | + | AVERAGEMASS 398.40588 |
| − | SMILES c(c3)(cc(c(c(OC)3)O)OC)C(=C2)Oc(c(C(=O)2)1)c(CC=C(C)C)c(cc1O)O | + | SMILES c(c3)(cc(c(c(OC)3)O)OC)C(=C2)Oc(c(C(=O)2)1)c(CC=C(C)C)c(cc1O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
29 31 0 0 0 0 0 0 0 0999 V2000
-2.1416 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1416 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0290 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0290 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4727 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0836 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0836 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4727 0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4727 -1.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6397 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2067 -0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2067 0.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6397 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 -1.9267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 0.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3187 0.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1414 0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1414 1.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6977 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6975 1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6397 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5058 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4901 1.5582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2046 1.1457 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
3 18 1 0 0 0 0
6 19 1 0 0 0 0
20 15 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
1 24 1 0 0 0 0
22 25 1 0 0 0 0
14 26 1 0 0 0 0
26 27 1 0 0 0 0
16 28 1 0 0 0 0
28 29 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 28 29
M SBL 2 1 30
M SMT 2 OCH3
M SVB 2 30 1.4901 1.5582
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 26 27
M SBL 1 1 28
M SMT 1 OCH3
M SVB 1 28 1.9832 -0.2063
S SKP 8
ID FL3FAINI0001
KNApSAcK_ID C00004040
NAME Baohuosu
CAS_RN 119730-90-4
FORMULA C22H22O7
EXACTMASS 398.136553058
AVERAGEMASS 398.40588
SMILES c(c3)(cc(c(c(OC)3)O)OC)C(=C2)Oc(c(C(=O)2)1)c(CC=C(C)C)c(cc1O)O
M END
