Mol:FL7ABCNS0001
From Metabolomics.JP
(Difference between revisions)
(New page: Copyright: ARM project http://www.metabolome.jp/ 22 24 0 0 0 0 0 0 0 0999 V2000 -1.7862 -1.6409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 0.4199 ...) |
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| Line 50: | Line 50: | ||
1 22 1 0 | 1 22 1 0 | ||
M CHG 1 5 1 | M CHG 1 5 1 | ||
| − | S SKP | + | S SKP 7 |
ID FL7ABCNS0001 | ID FL7ABCNS0001 | ||
| + | NAME 5-Methylcyanidin | ||
| + | CAS_RN 178436-69-6 | ||
FORMULA C16H13O6 | FORMULA C16H13O6 | ||
EXACTMASS 301.07121314799997 | EXACTMASS 301.07121314799997 | ||
| + | AVERAGEMASS | ||
| + | SMILES | ||
AVERAGEMASS 301.27081999999996 | AVERAGEMASS 301.27081999999996 | ||
SMILES COc(c3)c(c2)c(cc(O)3)[o+1]c(c(O)2)c(c1)cc(O)c(O)c1 | SMILES COc(c3)c(c2)c(cc(O)3)[o+1]c(c(O)2)c(c1)cc(O)c(O)c1 | ||
M END | M END | ||
Latest revision as of 13:15, 24 December 2009
Copyright: ARM project http://www.metabolome.jp/
22 24 0 0 0 0 0 0 0 0999 V2000
-1.7862 -1.6409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3580 0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3544 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0773 0.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3510 0.8405 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.3580 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1642 -0.8693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7828 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0773 1.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0704 0.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0739 -0.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4952 0.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7932 2.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 0.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 -0.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5022 1.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5021 0.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5021 -0.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2181 2.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2181 0.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2125 0.3956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5007 -2.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9 13 2 0
10 14 1 0
11 15 1 0
12 16 2 0
14 17 2 0
15 18 2 0
16 19 1 0
17 20 1 0
10 11 2 0
13 16 1 0
17 18 1 0
2 3 1 0
2 4 1 0
2 5 2 0
3 6 2 0
3 7 1 0
4 8 2 0
4 9 1 0
5 10 1 0
6 11 1 0
8 12 1 0
12 21 1 0
15 1 1 0
1 22 1 0
M CHG 1 5 1
S SKP 7
ID FL7ABCNS0001
NAME 5-Methylcyanidin
CAS_RN 178436-69-6
FORMULA C16H13O6
EXACTMASS 301.07121314799997
AVERAGEMASS
SMILES
AVERAGEMASS 301.27081999999996
SMILES COc(c3)c(c2)c(cc(O)3)[o+1]c(c(O)2)c(c1)cc(O)c(O)c1
M END
