Mol:FL63ACGS0025
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 40 44 0 0 0 0 0 0 0 0999 V2000 | + | 40 44 0 0 0 0 0 0 0 0999 V2000 |
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| − | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
| − | 21 23 1 0 0 0 0 | + | 21 23 1 0 0 0 0 |
| − | 23 24 2 0 0 0 0 | + | 23 24 2 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 2 0 0 0 0 | + | 25 26 2 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 28 2 0 0 0 0 | + | 27 28 2 0 0 0 0 |
| − | 28 23 1 0 0 0 0 | + | 28 23 1 0 0 0 0 |
| − | 6 29 1 0 0 0 0 | + | 6 29 1 0 0 0 0 |
| − | 30 31 1 1 0 0 0 | + | 30 31 1 1 0 0 0 |
| − | 31 32 1 1 0 0 0 | + | 31 32 1 1 0 0 0 |
| − | 33 32 1 1 0 0 0 | + | 33 32 1 1 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 35 30 1 0 0 0 0 | + | 35 30 1 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | 30 38 1 0 0 0 0 | + | 30 38 1 0 0 0 0 |
| − | 31 39 1 0 0 0 0 | + | 31 39 1 0 0 0 0 |
| − | 32 40 1 0 0 0 0 | + | 32 40 1 0 0 0 0 |
| − | 29 33 1 0 0 0 0 | + | 29 33 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63ACGS0025 | + | ID FL63ACGS0025 |
| − | KNApSAcK_ID C00013252 | + | KNApSAcK_ID C00013252 |
| − | NAME Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate;(2R,3R)-3-(Benzoyloxy)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-7-hydroxy-2H-1-benzopyran-5-yl beta-D-glucopyranoside | + | NAME Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate;(2R,3R)-3-(Benzoyloxy)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-7-hydroxy-2H-1-benzopyran-5-yl beta-D-glucopyranoside |
| − | CAS_RN 323586-47-6 | + | CAS_RN 323586-47-6 |
| − | FORMULA C28H28O12 | + | FORMULA C28H28O12 |
| − | EXACTMASS 556.15807636 | + | EXACTMASS 556.15807636 |
| − | AVERAGEMASS 556.51472 | + | AVERAGEMASS 556.51472 |
| − | SMILES C(C5O)(O)C(OC(C5O)Oc(c4)c(C1)c(cc4O)OC(c(c3)cc(c(c3)O)O)C1OC(c(c2)cccc2)=O)CO | + | SMILES C(C5O)(O)C(OC(C5O)Oc(c4)c(C1)c(cc4O)OC(c(c3)cc(c(c3)O)O)C1OC(c(c2)cccc2)=O)CO |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
40 44 0 0 0 0 0 0 0 0999 V2000
-0.2099 -0.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2099 0.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9243 0.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6388 0.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6388 -0.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9243 -0.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5046 -0.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2191 -0.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2191 0.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5046 0.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9336 0.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6060 0.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2784 0.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2784 1.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6060 2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9336 1.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3533 0.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6060 2.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0107 -0.6956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9169 2.1439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0107 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4379 -1.8057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6917 -1.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6917 -2.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3386 -2.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9854 -2.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9854 -1.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3386 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9243 -1.4426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4976 -2.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8535 -2.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1861 -2.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2 1 2 0 0 0 0
2 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 1 1 0 0 0 0
1 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 2 1 0 0 0 0
9 11 1 6 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
4 17 1 0 0 0 0
18 15 1 0 0 0 0
8 19 1 6 0 0 0
14 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 23 1 0 0 0 0
6 29 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 1 0 0 0
33 32 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 30 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
30 38 1 0 0 0 0
31 39 1 0 0 0 0
32 40 1 0 0 0 0
29 33 1 0 0 0 0
S SKP 8
ID FL63ACGS0025
KNApSAcK_ID C00013252
NAME Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate;(2R,3R)-3-(Benzoyloxy)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-7-hydroxy-2H-1-benzopyran-5-yl beta-D-glucopyranoside
CAS_RN 323586-47-6
FORMULA C28H28O12
EXACTMASS 556.15807636
AVERAGEMASS 556.51472
SMILES C(C5O)(O)C(OC(C5O)Oc(c4)c(C1)c(cc4O)OC(c(c3)cc(c(c3)O)O)C1OC(c(c2)cccc2)=O)CO
M END
