Mol:FL7AAGGO0006
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 44 48 0 0 0 0 0 0 0 0999 V2000 | + | 44 48 0 0 0 0 0 0 0 0999 V2000 |
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| − | 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 |
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| − | 5 19 1 0 0 0 0 | + | 5 19 1 0 0 0 0 |
| − | 1 20 1 0 0 0 0 | + | 1 20 1 0 0 0 0 |
| − | 8 21 1 0 0 0 0 | + | 8 21 1 0 0 0 0 |
| − | 13 22 1 0 0 0 0 | + | 13 22 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 26 25 1 1 0 0 0 | + | 26 25 1 1 0 0 0 |
| − | 27 26 1 1 0 0 0 | + | 27 26 1 1 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 23 1 0 0 0 0 | + | 28 23 1 0 0 0 0 |
| − | 17 24 1 0 0 0 0 | + | 17 24 1 0 0 0 0 |
| − | 26 29 1 0 0 0 0 | + | 26 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
| − | 28 32 1 0 0 0 0 | + | 28 32 1 0 0 0 0 |
| − | 23 33 1 0 0 0 0 | + | 23 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 34 35 2 0 0 0 0 | + | 34 35 2 0 0 0 0 |
| − | 34 36 1 0 0 0 0 | + | 34 36 1 0 0 0 0 |
| − | 36 37 2 0 0 0 0 | + | 36 37 2 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
| − | 38 39 2 0 0 0 0 | + | 38 39 2 0 0 0 0 |
| − | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
| − | 40 41 2 0 0 0 0 | + | 40 41 2 0 0 0 0 |
| − | 41 36 1 0 0 0 0 | + | 41 36 1 0 0 0 0 |
| − | 38 42 1 0 0 0 0 | + | 38 42 1 0 0 0 0 |
| − | 39 43 1 0 0 0 0 | + | 39 43 1 0 0 0 0 |
| − | 40 44 1 0 0 0 0 | + | 40 44 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AAGGS0006 | + | ID FL7AAGGS0006 |
| − | KNApSAcK_ID C00011072 | + | KNApSAcK_ID C00011072 |
| − | NAME Delphinidin 3'-O-(2''-O-galloyl-beta-galactopyranoside) | + | NAME Delphinidin 3'-O-(2''-O-galloyl-beta-galactopyranoside) |
| − | CAS_RN 740786-46-3 | + | CAS_RN 740786-46-3 |
| − | FORMULA C28H25O16 | + | FORMULA C28H25O16 |
| − | EXACTMASS 617.114259752 | + | EXACTMASS 617.114259752 |
| − | AVERAGEMASS 617.4885 | + | AVERAGEMASS 617.4885 |
| − | SMILES c(c3)(c([o+1]4)c(cc(c5O)c4cc(c5)O)O)cc(c(O)c3O)OC(O2)C(C(C(O)C2CO)O)OC(c(c1)cc(O)c(O)c(O)1)=O | + | SMILES c(c3)(c([o+1]4)c(cc(c5O)c4cc(c5)O)O)cc(c(O)c3O)OC(O2)C(C(C(O)C2CO)O)OC(c(c1)cc(O)c(O)c(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/
44 48 0 0 0 0 0 0 0 0999 V2000
-2.2460 -2.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6355 -2.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6355 -1.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2460 -1.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8564 -1.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8564 -2.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0251 -2.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4146 -2.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4146 -1.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0251 -1.3752 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.1669 -1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7504 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3340 -1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3340 -0.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7504 -0.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1669 -0.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7488 0.2181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8158 -0.4399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3558 -1.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2460 -3.3804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1566 -2.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7782 -1.6483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1290 1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1904 0.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7183 1.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4956 1.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4342 2.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9063 1.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8521 2.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3558 2.2190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1767 2.8703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6568 2.2223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6170 1.2181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0392 1.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2947 0.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2521 1.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0922 2.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2521 2.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9407 2.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2850 2.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9407 1.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1879 3.3553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4057 3.3804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8122 2.3190 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
2 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 3 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
15 17 1 0 0 0 0
14 18 1 0 0 0 0
5 19 1 0 0 0 0
1 20 1 0 0 0 0
8 21 1 0 0 0 0
13 22 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
27 26 1 1 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
17 24 1 0 0 0 0
26 29 1 0 0 0 0
29 30 1 0 0 0 0
27 31 1 0 0 0 0
28 32 1 0 0 0 0
23 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 36 1 0 0 0 0
38 42 1 0 0 0 0
39 43 1 0 0 0 0
40 44 1 0 0 0 0
S SKP 8
ID FL7AAGGS0006
KNApSAcK_ID C00011072
NAME Delphinidin 3'-O-(2''-O-galloyl-beta-galactopyranoside)
CAS_RN 740786-46-3
FORMULA C28H25O16
EXACTMASS 617.114259752
AVERAGEMASS 617.4885
SMILES c(c3)(c([o+1]4)c(cc(c5O)c4cc(c5)O)O)cc(c(O)c3O)OC(O2)C(C(C(O)C2CO)O)OC(c(c1)cc(O)c(O)c(O)1)=O
M END
