Mol:FL3FAAGS0063
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 30 34 0 0 0 0 0 0 0 0999 V2000 | + | 30 34 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.5057 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5057 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5057 -1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5057 -1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7913 -1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7913 -1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0768 -1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0768 -1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0768 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0768 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7913 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7913 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3623 -1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3623 -1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3521 -1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3521 -1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3521 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3521 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3623 -0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3623 -0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0666 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0666 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7811 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7811 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4956 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4956 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4956 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4956 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7811 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7811 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0666 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0666 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3623 -2.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3623 -2.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7913 -2.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7913 -2.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2418 1.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2418 1.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8063 0.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8063 0.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2418 0.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2418 0.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2253 -0.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2253 -0.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4698 0.7258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4698 0.7258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4698 1.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4698 1.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0968 1.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0968 1.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7898 1.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7898 1.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1049 1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1049 1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6230 1.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6230 1.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0968 2.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0968 2.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4518 1.8175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4518 1.8175 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 |
| − | 4 7 1 0 0 0 0 | + | 4 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 5 1 0 0 0 0 | + | 10 5 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 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 14 19 1 0 0 0 0 | + | 14 19 1 0 0 0 0 |
| − | 6 20 1 0 0 0 0 | + | 6 20 1 0 0 0 0 |
| − | 20 21 1 6 0 0 0 | + | 20 21 1 6 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 1 1 0 0 0 0 | + | 22 1 1 0 0 0 0 |
| − | 20 23 1 6 0 0 0 | + | 20 23 1 6 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 20 1 0 0 0 0 | + | 26 20 1 0 0 0 0 |
| − | 24 27 1 6 0 0 0 | + | 24 27 1 6 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 25 29 1 1 0 0 0 | + | 25 29 1 1 0 0 0 |
| − | 26 30 1 6 0 0 0 | + | 26 30 1 6 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FAAGS0063 | + | ID FL3FAAGS0063 |
| − | KNApSAcK_ID C00013613 | + | KNApSAcK_ID C00013613 |
| − | NAME Pinnatifinoside A;(2R,3S,4S,5R)-4,5-Dihydro-3,4,5'-trihydroxy-5-(hydroxymethyl)-2'-(4-hydroxyphenyl)-spiro[furan-2(3H),8'(9'H)-[4H]furo[2,3-h][1]benzopyran]-4'-one | + | NAME Pinnatifinoside A;(2R,3S,4S,5R)-4,5-Dihydro-3,4,5'-trihydroxy-5-(hydroxymethyl)-2'-(4-hydroxyphenyl)-spiro[furan-2(3H),8'(9'H)-[4H]furo[2,3-h][1]benzopyran]-4'-one |
| − | CAS_RN 366472-57-3 | + | CAS_RN 366472-57-3 |
| − | FORMULA C21H18O9 | + | FORMULA C21H18O9 |
| − | EXACTMASS 414.095082174 | + | EXACTMASS 414.095082174 |
| − | AVERAGEMASS 414.36222 | + | AVERAGEMASS 414.36222 |
| − | SMILES O(c25)CC(C1O)(c2c(c4c(O)c5)OC(=CC4=O)c(c3)ccc(O)c3)OC(C1O)CO | + | SMILES O(c25)CC(C1O)(c2c(c4c(O)c5)OC(=CC4=O)c(c3)ccc(O)c3)OC(C1O)CO |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
30 34 0 0 0 0 0 0 0 0999 V2000
-2.5057 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5057 -1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7913 -1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0768 -1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0768 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7913 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3623 -1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3521 -1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3521 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3623 -0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0666 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7811 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4956 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4956 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7811 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0666 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3623 -2.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7913 -2.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2418 1.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8063 0.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2418 0.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2253 -0.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4698 0.7258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4698 1.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0968 1.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7898 1.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1049 1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6230 1.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0968 2.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4518 1.8175 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
4 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 5 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
3 18 1 0 0 0 0
14 19 1 0 0 0 0
6 20 1 0 0 0 0
20 21 1 6 0 0 0
21 22 1 0 0 0 0
22 1 1 0 0 0 0
20 23 1 6 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 20 1 0 0 0 0
24 27 1 6 0 0 0
27 28 1 0 0 0 0
25 29 1 1 0 0 0
26 30 1 6 0 0 0
S SKP 8
ID FL3FAAGS0063
KNApSAcK_ID C00013613
NAME Pinnatifinoside A;(2R,3S,4S,5R)-4,5-Dihydro-3,4,5'-trihydroxy-5-(hydroxymethyl)-2'-(4-hydroxyphenyl)-spiro[furan-2(3H),8'(9'H)-[4H]furo[2,3-h][1]benzopyran]-4'-one
CAS_RN 366472-57-3
FORMULA C21H18O9
EXACTMASS 414.095082174
AVERAGEMASS 414.36222
SMILES O(c25)CC(C1O)(c2c(c4c(O)c5)OC(=CC4=O)c(c3)ccc(O)c3)OC(C1O)CO
M END
