Mol:FL4DECNF0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 29 33 0 0 0 0 0 0 0 0999 V2000 | + | 29 33 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.9435 -0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9435 -0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4226 -0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4226 -0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9017 -0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9017 -0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9017 0.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9017 0.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4226 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4226 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9435 0.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9435 0.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3808 -0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3808 -0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1401 -0.4820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.1401 -0.4820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.1401 0.1195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 0.1401 0.1195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.3808 0.4202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3808 0.4202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6604 0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6604 0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3808 -1.3066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3808 -1.3066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1948 0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1948 0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7292 0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7292 0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7292 1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7292 1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1948 1.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1948 1.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6604 1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6604 1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3231 0.2608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3231 0.2608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6579 0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6579 0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2710 1.2543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2710 1.2543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5476 1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5476 1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1458 1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1458 1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3904 0.5219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3904 0.5219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6579 -0.3136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6579 -0.3136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6312 -0.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6312 -0.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0061 -0.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0061 -0.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8721 -1.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8721 -1.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4226 -1.7827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4226 -1.7827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4226 -2.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4226 -2.7827 0.0000 C 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 |
| − | 3 7 1 0 0 0 0 | + | 3 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
| − | 9 11 1 6 0 0 0 | + | 9 11 1 6 0 0 0 |
| − | 7 12 2 0 0 0 0 | + | 7 12 2 0 0 0 0 |
| − | 11 13 2 0 0 0 0 | + | 11 13 2 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
| − | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 11 1 0 0 0 0 | + | 17 11 1 0 0 0 0 |
| − | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
| − | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 20 15 1 0 0 0 0 | + | 20 15 1 0 0 0 0 |
| − | 5 21 1 0 0 0 0 | + | 5 21 1 0 0 0 0 |
| − | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 6 1 0 0 0 0 | + | 23 6 1 0 0 0 0 |
| − | 1 24 1 0 0 0 0 | + | 1 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 8 26 1 1 0 0 0 | + | 8 26 1 1 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 2 28 1 0 0 0 0 | + | 2 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 28 29 | + | M SAL 3 2 28 29 |
| − | M SBL 3 1 32 | + | M SBL 3 1 32 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 32 -1.8769 -0.9329 | + | M SVB 3 32 -1.8769 -0.9329 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 26 27 | + | M SAL 2 2 26 27 |
| − | M SBL 2 1 30 | + | M SBL 2 1 30 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 30 0.3032 -0.6882 | + | M SVB 2 30 0.3032 -0.6882 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 24 25 | + | M SAL 1 2 24 25 |
| − | M SBL 1 1 28 | + | M SBL 1 1 28 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 28 -2.6579 -0.3136 | + | M SVB 1 28 -2.6579 -0.3136 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL4DECNF0001 | + | ID FL4DECNF0001 |
| − | KNApSAcK_ID C00008600 | + | KNApSAcK_ID C00008600 |
| − | NAME 3,5,6-Trimethoxy-3',4'-methylene-dioxyfurano[2'',3'':7,8]flavanone | + | NAME 3,5,6-Trimethoxy-3',4'-methylene-dioxyfurano[2'',3'':7,8]flavanone |
| − | CAS_RN 77970-10-6 | + | CAS_RN 77970-10-6 |
| − | FORMULA C21H18O8 | + | FORMULA C21H18O8 |
| − | EXACTMASS 398.100167552 | + | EXACTMASS 398.100167552 |
| − | AVERAGEMASS 398.36282 | + | AVERAGEMASS 398.36282 |
| − | SMILES O(C)c(c45)c(OC)c(c(c(cco5)4)3)C([C@@H]([C@H](O3)c(c2)cc(O1)c(c2)OC1)OC)=O | + | SMILES O(C)c(c45)c(OC)c(c(c(cco5)4)3)C([C@@H]([C@H](O3)c(c2)cc(O1)c(c2)OC1)OC)=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
29 33 0 0 0 0 0 0 0 0999 V2000
-1.9435 -0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4226 -0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9017 -0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9017 0.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4226 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9435 0.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3808 -0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 -0.4820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1401 0.1195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3808 0.4202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6604 0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3808 -1.3066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1948 0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7292 0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7292 1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1948 1.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6604 1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3231 0.2608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6579 0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2710 1.2543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5476 1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1458 1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3904 0.5219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6579 -0.3136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6312 -0.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0061 -0.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8721 -1.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4226 -1.7827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4226 -2.7827 0.0000 C 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
3 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 4 1 0 0 0 0
9 11 1 6 0 0 0
7 12 2 0 0 0 0
11 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 11 1 0 0 0 0
14 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 15 1 0 0 0 0
5 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 6 1 0 0 0 0
1 24 1 0 0 0 0
24 25 1 0 0 0 0
8 26 1 1 0 0 0
26 27 1 0 0 0 0
2 28 1 0 0 0 0
28 29 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 28 29
M SBL 3 1 32
M SMT 3 OCH3
M SVB 3 32 -1.8769 -0.9329
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 26 27
M SBL 2 1 30
M SMT 2 OCH3
M SVB 2 30 0.3032 -0.6882
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 24 25
M SBL 1 1 28
M SMT 1 OCH3
M SVB 1 28 -2.6579 -0.3136
S SKP 8
ID FL4DECNF0001
KNApSAcK_ID C00008600
NAME 3,5,6-Trimethoxy-3',4'-methylene-dioxyfurano[2'',3'':7,8]flavanone
CAS_RN 77970-10-6
FORMULA C21H18O8
EXACTMASS 398.100167552
AVERAGEMASS 398.36282
SMILES O(C)c(c45)c(OC)c(c(c(cco5)4)3)C([C@@H]([C@H](O3)c(c2)cc(O1)c(c2)OC1)OC)=O
M END
