Mol:FL7ARXGL0001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 37 41 0 0 0 0 0 0 0 0999 V2000 | + | 37 41 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.7469 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7469 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1590 0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1590 0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1590 0.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1590 0.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7469 1.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7469 1.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3349 0.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3349 0.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3349 0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3349 0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7469 -0.8441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7469 -0.8441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1590 -1.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1590 -1.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5710 -0.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5710 -0.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5710 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5710 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0170 0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0170 0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0170 0.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0170 0.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5710 1.1926 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -0.5710 1.1926 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9051 1.1824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9051 1.1824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1590 -1.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1590 -1.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7037 -2.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7037 -2.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6003 -2.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6003 -2.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5505 1.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5505 1.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1141 0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1141 0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6777 1.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6777 1.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6777 1.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6777 1.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1141 2.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1141 2.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5505 1.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5505 1.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1141 2.6240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1141 2.6240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1721 2.0975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1721 2.0975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5718 -0.1461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5718 -0.1461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7331 -0.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7331 -0.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9433 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9433 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6767 -1.1460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6767 -1.1460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1152 -1.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1152 -1.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9051 -1.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9051 -1.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1717 -1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1717 -1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2587 -0.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2587 -0.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6613 -1.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6613 -1.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9051 -2.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9051 -2.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6452 -1.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6452 -1.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6452 -2.6240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6452 -2.6240 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 |
| − | 2 3 1 0 0 0 0 | + | 2 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 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 1 7 1 0 0 0 0 | + | 1 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 2 1 0 0 0 0 | + | 10 2 1 0 0 0 0 |
| − | 10 11 2 0 0 0 0 | + | 10 11 2 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 12 1 0 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 13 3 1 0 0 0 0 | + | 13 3 1 0 0 0 0 |
| − | 5 14 1 0 0 0 0 | + | 5 14 1 0 0 0 0 |
| − | 8 15 1 0 0 0 0 | + | 8 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 15 17 1 0 0 0 0 | + | 15 17 1 0 0 0 0 |
| − | 12 18 1 0 0 0 0 | + | 12 18 1 0 0 0 0 |
| − | 18 19 2 0 0 0 0 | + | 18 19 2 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 20 21 2 0 0 0 0 | + | 20 21 2 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
| − | 23 18 1 0 0 0 0 | + | 23 18 1 0 0 0 0 |
| − | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
| − | 21 25 1 0 0 0 0 | + | 21 25 1 0 0 0 0 |
| − | 11 26 1 0 0 0 0 | + | 11 26 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 29 1 1 0 0 0 | + | 28 29 1 1 0 0 0 |
| − | 30 29 1 1 0 0 0 | + | 30 29 1 1 0 0 0 |
| − | 31 30 1 1 0 0 0 | + | 31 30 1 1 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 32 27 1 0 0 0 0 | + | 32 27 1 0 0 0 0 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 27 33 1 0 0 0 0 | + | 27 33 1 0 0 0 0 |
| − | 32 34 1 0 0 0 0 | + | 32 34 1 0 0 0 0 |
| − | 31 35 1 0 0 0 0 | + | 31 35 1 0 0 0 0 |
| − | 30 36 1 0 0 0 0 | + | 30 36 1 0 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7ARXGL0001 | + | ID FL7ARXGL0001 |
| − | KNApSAcK_ID C00011093 | + | KNApSAcK_ID C00011093 |
| − | NAME 5-Carboxypyranocyanidin 3-O-beta-glucopyranoside | + | NAME 5-Carboxypyranocyanidin 3-O-beta-glucopyranoside |
| − | CAS_RN 566942-52-7 | + | CAS_RN 566942-52-7 |
| − | FORMULA C24H21O13 | + | FORMULA C24H21O13 |
| − | EXACTMASS 517.098215758 | + | EXACTMASS 517.098215758 |
| − | AVERAGEMASS 517.41574 | + | AVERAGEMASS 517.41574 |
| − | SMILES C(O3)(=Cc(c24)c(OC(O5)C(O)C(C(O)C(CO)5)O)c([o+1]c2cc(O)cc34)c(c1)cc(c(c1)O)O)C(O)=O | + | SMILES C(O3)(=Cc(c24)c(OC(O5)C(O)C(C(O)C(CO)5)O)c([o+1]c2cc(O)cc34)c(c1)cc(c(c1)O)O)C(O)=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
37 41 0 0 0 0 0 0 0 0999 V2000
-1.7469 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1590 0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1590 0.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7469 1.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 0.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7469 -0.8441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1590 -1.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5710 -0.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5710 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0170 0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0170 0.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5710 1.1926 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-2.9051 1.1824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1590 -1.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7037 -2.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6003 -2.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5505 1.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1141 0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6777 1.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6777 1.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1141 2.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5505 1.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1141 2.6240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1721 2.0975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5718 -0.1461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7331 -0.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9433 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6767 -1.1460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1152 -1.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9051 -1.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1717 -1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2587 -0.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6613 -1.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9051 -2.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6452 -1.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6452 -2.6240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 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 2 0 0 0 0
9 10 1 0 0 0 0
10 2 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 3 1 0 0 0 0
5 14 1 0 0 0 0
8 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
12 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 18 1 0 0 0 0
22 24 1 0 0 0 0
21 25 1 0 0 0 0
11 26 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 1 0 0 0
30 29 1 1 0 0 0
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 27 1 0 0 0 0
26 28 1 0 0 0 0
27 33 1 0 0 0 0
32 34 1 0 0 0 0
31 35 1 0 0 0 0
30 36 1 0 0 0 0
36 37 1 0 0 0 0
S SKP 8
ID FL7ARXGL0001
KNApSAcK_ID C00011093
NAME 5-Carboxypyranocyanidin 3-O-beta-glucopyranoside
CAS_RN 566942-52-7
FORMULA C24H21O13
EXACTMASS 517.098215758
AVERAGEMASS 517.41574
SMILES C(O3)(=Cc(c24)c(OC(O5)C(O)C(C(O)C(CO)5)O)c([o+1]c2cc(O)cc34)c(c1)cc(c(c1)O)O)C(O)=O
M END
