Mol:FLIHALNP0001
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 |
| − | -1.4742 0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4742 0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4742 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4742 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9179 -0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9179 -0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3616 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3616 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3616 0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3616 0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9179 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9179 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1947 -0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1947 -0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7510 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7510 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7510 0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7510 0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1947 0.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1947 0.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3071 -0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3071 -0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3071 -0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3071 -0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9019 -1.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9019 -1.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4966 -0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4966 -0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4966 -0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4966 -0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9019 0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9019 0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0303 -0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0303 -0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0303 0.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0303 0.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3071 0.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3071 0.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9019 0.7425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9019 0.7425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0908 -1.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0908 -1.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5864 0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5864 0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5864 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5864 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5864 1.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5864 1.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0908 0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0908 0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3544 -0.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3544 -0.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6399 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6399 -0.8602 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 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 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 2 0 0 0 0 | + | 11 12 2 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 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 2 17 1 0 0 0 0 | + | 2 17 1 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 9 19 2 0 0 0 0 | + | 9 19 2 0 0 0 0 |
| − | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
| − | 14 21 1 0 0 0 0 | + | 14 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 17 1 0 0 0 0 | + | 23 17 1 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 |
| − | 3 26 1 0 0 0 0 | + | 3 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 SBV 1 29 -6.4234 4.1871 | + | M SBV 1 29 -6.4234 4.1871 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIHALNP0001 | + | ID FLIHALNP0001 |
| − | KNApSAcK_ID C00010041 | + | KNApSAcK_ID C00010041 |
| − | NAME Isoglycycoumarin | + | NAME Isoglycycoumarin |
| − | CAS_RN 117038-82-1 | + | CAS_RN 117038-82-1 |
| − | FORMULA C21H20O6 | + | FORMULA C21H20O6 |
| − | EXACTMASS 368.125988372 | + | EXACTMASS 368.125988372 |
| − | AVERAGEMASS 368.37989999999996 | + | AVERAGEMASS 368.37989999999996 |
| − | SMILES C(=C(c(c4)c(O)cc(O)c4)3)c(c(OC(=O)3)1)c(c(C2)c(OC(C2)(C)C)c1)OC | + | SMILES C(=C(c(c4)c(O)cc(O)c4)3)c(c(OC(=O)3)1)c(c(C2)c(OC(C2)(C)C)c1)OC |
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
-1.4742 0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4742 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9179 -0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3616 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3616 0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9179 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1947 -0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7510 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7510 0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1947 0.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3071 -0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3071 -0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9019 -1.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4966 -0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4966 -0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9019 0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0303 -0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0303 0.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3071 0.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9019 0.7425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0908 -1.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5864 0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5864 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5864 1.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0908 0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3544 -0.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6399 -0.8602 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
8 9 1 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 2 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 2 0 0 0 0
16 11 1 0 0 0 0
2 17 1 0 0 0 0
1 18 1 0 0 0 0
9 19 2 0 0 0 0
16 20 1 0 0 0 0
14 21 1 0 0 0 0
18 22 1 0 0 0 0
22 23 1 0 0 0 0
23 17 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
3 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 SBV 1 29 -6.4234 4.1871
S SKP 8
ID FLIHALNP0001
KNApSAcK_ID C00010041
NAME Isoglycycoumarin
CAS_RN 117038-82-1
FORMULA C21H20O6
EXACTMASS 368.125988372
AVERAGEMASS 368.37989999999996
SMILES C(=C(c(c4)c(O)cc(O)c4)3)c(c(OC(=O)3)1)c(c(C2)c(OC(C2)(C)C)c1)OC
M END
