Mol:FL5FEAGS0003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 34 37 0 0 0 0 0 0 0 0999 V2000 | + | 34 37 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.6829 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6829 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6829 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6829 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1266 -0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1266 -0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4297 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4297 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4297 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4297 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1266 0.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1266 0.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9860 -0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9860 -0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5423 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5423 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5423 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5423 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9860 0.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9860 0.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9860 -1.3989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9860 -1.3989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0984 0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0984 0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6654 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6654 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2323 0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2323 0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2323 1.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2323 1.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6654 1.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6654 1.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0984 1.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0984 1.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2390 0.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2390 0.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7992 1.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7992 1.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1266 -1.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1266 -1.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2390 -0.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2390 -0.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2217 -1.0418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.2217 -1.0418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.8046 -1.5925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.8046 -1.5925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.2039 -1.3589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.2039 -1.3589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.6243 -1.3526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.6243 -1.3526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.0454 -0.9313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0454 -0.9313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5710 -1.2087 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.5710 -1.2087 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.8859 -0.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8859 -0.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1983 -2.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1983 -2.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8597 -1.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8597 -1.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9407 -0.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9407 -0.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3727 -1.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3727 -1.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5347 -0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5347 -0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3626 -0.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3626 -0.1431 0.0000 O 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 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 19 15 1 0 0 0 0 | + | 19 15 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 2 21 1 0 0 0 0 | + | 2 21 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 25 21 1 0 0 0 0 | + | 25 21 1 0 0 0 0 |
| − | 8 31 1 0 0 0 0 | + | 8 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 27 33 1 0 0 0 0 | + | 27 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 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 33 34 | + | M SAL 2 2 33 34 |
| − | M SBL 2 1 36 | + | M SBL 2 1 36 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 36 -2.3248 -0.7666 | + | M SVB 2 36 -2.3248 -0.7666 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 34 | + | M SBL 1 1 34 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 34 1.9407 -0.9096 | + | M SVB 1 34 1.9407 -0.9096 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FEAGS0003 | + | ID FL5FEAGS0003 |
| − | KNApSAcK_ID C00005312 | + | KNApSAcK_ID C00005312 |
| − | NAME 6-Hydroxykaempferol 3-methyl ether 6-glucoside | + | NAME 6-Hydroxykaempferol 3-methyl ether 6-glucoside |
| − | CAS_RN 76060-28-1 | + | CAS_RN 76060-28-1 |
| − | FORMULA C22H22O12 | + | FORMULA C22H22O12 |
| − | EXACTMASS 478.111126168 | + | EXACTMASS 478.111126168 |
| − | AVERAGEMASS 478.40288000000004 | + | AVERAGEMASS 478.40288000000004 |
| − | SMILES O=C(C(OC)=3)c(c(OC3c(c4)ccc(c4)O)1)c(O)c(O[C@H](O2)[C@@H](O)[C@H]([C@H](C(CO)2)O)O)c(c1)O | + | SMILES O=C(C(OC)=3)c(c(OC3c(c4)ccc(c4)O)1)c(O)c(O[C@H](O2)[C@@H](O)[C@H]([C@H](C(CO)2)O)O)c(c1)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/
34 37 0 0 0 0 0 0 0 0999 V2000
-0.6829 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6829 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1266 -0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4297 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4297 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1266 0.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9860 -0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5423 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5423 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9860 0.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9860 -1.3989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0984 0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6654 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2323 0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2323 1.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6654 1.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0984 1.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2390 0.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7992 1.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1266 -1.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2390 -0.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2217 -1.0418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8046 -1.5925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2039 -1.3589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6243 -1.3526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0454 -0.9313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5710 -1.2087 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.8859 -0.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1983 -2.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8597 -1.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9407 -0.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3727 -1.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5347 -0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3626 -0.1431 0.0000 O 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
1 18 1 0 0 0 0
19 15 1 0 0 0 0
3 20 1 0 0 0 0
2 21 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 21 1 0 0 0 0
8 31 1 0 0 0 0
31 32 1 0 0 0 0
27 33 1 0 0 0 0
33 34 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 33 34
M SBL 2 1 36
M SMT 2 CH2OH
M SVB 2 36 -2.3248 -0.7666
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 OCH3
M SVB 1 34 1.9407 -0.9096
S SKP 8
ID FL5FEAGS0003
KNApSAcK_ID C00005312
NAME 6-Hydroxykaempferol 3-methyl ether 6-glucoside
CAS_RN 76060-28-1
FORMULA C22H22O12
EXACTMASS 478.111126168
AVERAGEMASS 478.40288000000004
SMILES O=C(C(OC)=3)c(c(OC3c(c4)ccc(c4)O)1)c(O)c(O[C@H](O2)[C@@H](O)[C@H]([C@H](C(CO)2)O)O)c(c1)O
M END
