Mol:FL5FAAGLS003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 47 51 0 0 0 0 0 0 0 0999 V2000 | + | 47 51 0 0 0 0 0 0 0 0999 V2000 |
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| − | 4 5 2 0 0 0 0 | + | 4 5 2 0 0 0 0 |
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| − | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
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| − | 21 22 1 0 0 0 0 | + | 21 22 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 |
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| − | 33 34 1 1 0 0 0 | + | 33 34 1 1 0 0 0 |
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| − | 35 39 1 0 0 0 0 | + | 35 39 1 0 0 0 0 |
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| − | 41 30 1 0 0 0 0 | + | 41 30 1 0 0 0 0 |
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| − | 43 44 2 0 0 0 0 | + | 43 44 2 0 0 0 0 |
| − | 43 45 1 0 0 0 0 | + | 43 45 1 0 0 0 0 |
| − | 43 46 2 0 0 0 0 | + | 43 46 2 0 0 0 0 |
| − | 45 40 1 0 0 0 0 | + | 45 40 1 0 0 0 0 |
| − | 22 47 1 0 0 0 0 | + | 22 47 1 0 0 0 0 |
| − | 47 8 1 0 0 0 0 | + | 47 8 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FAAGLS003 | + | ID FL5FAAGLS003 |
| − | KNApSAcK_ID C00006066 | + | KNApSAcK_ID C00006066 |
| − | NAME Kaempferol 3-(6''-sulfatogetiobioside) | + | NAME Kaempferol 3-(6''-sulfatogetiobioside) |
| − | CAS_RN 75759-58-9 | + | CAS_RN 75759-58-9 |
| − | FORMULA C27H30O19S | + | FORMULA C27H30O19S |
| − | EXACTMASS 690.110199468 | + | EXACTMASS 690.110199468 |
| − | AVERAGEMASS 690.5817000000001 | + | AVERAGEMASS 690.5817000000001 |
| − | SMILES c(O)(c1)cc(c(C(=O)2)c(OC(c(c5)ccc(c5)O)=C2OC(O3)C(C(O)C(C3COC(C(O)4)OC(C(O)C(O)4)COS(O)(=O)=O)O)O)1)O | + | SMILES c(O)(c1)cc(c(C(=O)2)c(OC(c(c5)ccc(c5)O)=C2OC(O3)C(C(O)C(C3COC(C(O)4)OC(C(O)C(O)4)COS(O)(=O)=O)O)O)1)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/
47 51 0 0 0 0 0 0 0 0999 V2000
-4.2652 0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2652 0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7089 -0.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1526 0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1526 0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7089 1.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5963 -0.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0400 0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0400 0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5963 1.1855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5963 -0.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3395 1.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7726 0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2056 1.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2056 1.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3395 1.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9003 0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3218 0.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5600 0.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2324 0.3723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5139 -0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1429 -0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8421 -0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4206 -0.3687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0025 -0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3034 -0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7249 -0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5842 -0.1628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9631 0.2342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.5541 -0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 2 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
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10 5 1 0 0 0 0
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15 16 1 0 0 0 0
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17 12 1 0 0 0 0
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22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
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26 21 1 0 0 0 0
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26 28 1 0 0 0 0
25 29 1 0 0 0 0
24 30 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 1 0 0 0
33 34 1 1 0 0 0
35 34 1 1 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
31 37 1 0 0 0 0
36 38 1 0 0 0 0
35 39 1 0 0 0 0
34 40 1 0 0 0 0
32 41 1 0 0 0 0
41 30 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
43 46 2 0 0 0 0
45 40 1 0 0 0 0
22 47 1 0 0 0 0
47 8 1 0 0 0 0
S SKP 8
ID FL5FAAGLS003
KNApSAcK_ID C00006066
NAME Kaempferol 3-(6''-sulfatogetiobioside)
CAS_RN 75759-58-9
FORMULA C27H30O19S
EXACTMASS 690.110199468
AVERAGEMASS 690.5817000000001
SMILES c(O)(c1)cc(c(C(=O)2)c(OC(c(c5)ccc(c5)O)=C2OC(O3)C(C(O)C(C3COC(C(O)4)OC(C(O)C(O)4)COS(O)(=O)=O)O)O)1)O
M END
