Mol:FL4DAANC0004
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 31 34 0 0 0 0 0 0 0 0999 V2000 | + | 31 34 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.8086 0.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8086 0.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0885 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0885 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8174 -0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8174 -0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1046 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1046 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3890 -0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3890 -0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3777 0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3777 0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6759 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6759 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9579 -0.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9579 -0.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9510 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9510 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6577 0.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6577 0.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2292 0.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2292 0.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2203 1.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2203 1.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4988 1.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4988 1.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2071 1.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2071 1.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2008 0.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2008 0.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4809 0.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4809 0.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6908 -1.8434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6908 -1.8434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1046 -1.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1046 -1.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.5170 0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5170 0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7868 1.7592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7868 1.7592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2497 -1.0207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2497 -1.0207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8636 0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8636 0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8636 -0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8636 -0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5780 -1.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5780 -1.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2925 -0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2925 -0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2925 0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2925 0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5780 0.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5780 0.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3607 -0.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3607 -0.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9509 0.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9509 0.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5170 0.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5170 0.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9509 1.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9509 1.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 1 3 1 0 0 0 0 | + | 1 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 2 1 0 0 0 0 | + | 6 2 1 0 0 0 0 |
| − | 5 7 1 0 0 0 0 | + | 5 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 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 6 1 0 0 0 0 | + | 10 6 1 0 0 0 0 |
| − | 9 11 1 0 0 0 0 | + | 9 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 |
| − | 7 17 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
| − | 4 18 1 0 0 0 0 | + | 4 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 14 20 1 0 0 0 0 | + | 14 20 1 0 0 0 0 |
| − | 8 21 1 0 0 0 0 | + | 8 21 1 0 0 0 0 |
| − | 15 22 1 0 0 0 0 | + | 15 22 1 0 0 0 0 |
| − | 22 23 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 2 0 0 0 0 | + | 24 25 2 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 2 0 0 0 0 | + | 26 27 2 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 23 28 1 0 0 0 0 | + | 23 28 1 0 0 0 0 |
| − | 26 29 1 0 0 0 0 | + | 26 29 1 0 0 0 0 |
| − | 29 30 2 0 0 0 0 | + | 29 30 2 0 0 0 0 |
| − | 29 31 1 0 0 0 0 | + | 29 31 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL4DAANC0004 | + | ID FL4DAANC0004 |
| − | KNApSAcK_ID C00014401 | + | KNApSAcK_ID C00014401 |
| − | NAME Hypnum acid;3,5,7,4'-Tetrahydroxyflavanone 3'-(4-hydroxybenzoic acid) | + | NAME Hypnum acid;3,5,7,4'-Tetrahydroxyflavanone 3'-(4-hydroxybenzoic acid) |
| − | CAS_RN 156250-63-4 | + | CAS_RN 156250-63-4 |
| − | FORMULA C22H16O9 | + | FORMULA C22H16O9 |
| − | EXACTMASS 424.07943210999997 | + | EXACTMASS 424.07943210999997 |
| − | AVERAGEMASS 424.35704000000004 | + | AVERAGEMASS 424.35704000000004 |
| − | SMILES c(c1O)cc(cc(c(c(O)4)cc(cc4)C(C2O)Oc(c3)c(c(O)cc3O)C2=O)1)C(O)=O | + | SMILES c(c1O)cc(cc(c(c(O)4)cc(cc4)C(C2O)Oc(c3)c(c(O)cc3O)C2=O)1)C(O)=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/
31 34 0 0 0 0 0 0 0 0999 V2000
-3.8086 0.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0885 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8174 -0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1046 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3890 -0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3777 0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6759 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9579 -0.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9510 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6577 0.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2292 0.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2203 1.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4988 1.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2071 1.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2008 0.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4809 0.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6908 -1.8434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1046 -1.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5170 0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7868 1.7592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2497 -1.0207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8636 0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8636 -0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5780 -1.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2925 -0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2925 0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5780 0.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3607 -0.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9509 0.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5170 0.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9509 1.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 2 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 6 1 0 0 0 0
9 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
7 17 2 0 0 0 0
4 18 1 0 0 0 0
1 19 1 0 0 0 0
14 20 1 0 0 0 0
8 21 1 0 0 0 0
15 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 22 1 0 0 0 0
23 28 1 0 0 0 0
26 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
S SKP 8
ID FL4DAANC0004
KNApSAcK_ID C00014401
NAME Hypnum acid;3,5,7,4'-Tetrahydroxyflavanone 3'-(4-hydroxybenzoic acid)
CAS_RN 156250-63-4
FORMULA C22H16O9
EXACTMASS 424.07943210999997
AVERAGEMASS 424.35704000000004
SMILES c(c1O)cc(cc(c(c(O)4)cc(cc4)C(C2O)Oc(c3)c(c(O)cc3O)C2=O)1)C(O)=O
M END
