Mol:FL7AAGGO0004
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 36 0 0 0 0 0 0 0 0999 V2000 | + | 33 36 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.5327 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5327 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5327 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5327 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0236 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0236 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5799 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5799 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5799 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5799 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0236 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0236 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1362 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1362 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6925 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6925 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6925 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6925 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1362 0.1452 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | 1.1362 0.1452 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2486 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2486 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8156 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8156 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3826 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3826 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3826 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3826 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8156 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8156 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2486 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2486 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0888 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0888 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9494 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9494 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0236 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0236 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1086 -1.5390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1086 -1.5390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8156 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8156 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9494 -0.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9494 -0.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2489 0.0479 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.2489 0.0479 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.8777 -0.4420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.8777 -0.4420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.3432 -0.2342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.3432 -0.2342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.8274 -0.2286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.8274 -0.2286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.2022 0.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2022 0.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6698 -0.1005 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.6698 -0.1005 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.9494 -0.1398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9494 -0.1398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4563 -0.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4563 -0.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0369 -0.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0369 -0.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8609 0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8609 0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8176 1.0132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8176 1.0132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 2 0 0 0 0 | + | 4 5 2 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 1 2 0 0 0 0 | + | 6 1 2 0 0 0 0 |
| − | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 2 0 0 0 0 | + | 9 10 2 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 |
| − | 1 17 1 0 0 0 0 | + | 1 17 1 0 0 0 0 |
| − | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 20 8 1 0 0 0 0 | + | 20 8 1 0 0 0 0 |
| − | 15 21 1 0 0 0 0 | + | 15 21 1 0 0 0 0 |
| − | 13 22 1 0 0 0 0 | + | 13 22 1 0 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 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 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 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 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 25 31 1 0 0 0 0 | + | 25 31 1 0 0 0 0 |
| − | 26 17 1 0 0 0 0 | + | 26 17 1 0 0 0 0 |
| − | 28 32 1 0 0 0 0 | + | 28 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 32 33 | + | M SAL 1 2 32 33 |
| − | M SBL 1 1 35 | + | M SBL 1 1 35 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 35 -2.8609 0.7221 | + | M SVB 1 35 -2.8609 0.7221 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AAGGS0004 | + | ID FL7AAGGS0004 |
| − | KNApSAcK_ID C00006701 | + | KNApSAcK_ID C00006701 |
| − | NAME Delphinidin 7-glucoside | + | NAME Delphinidin 7-glucoside |
| − | CAS_RN 27413-99-6 | + | CAS_RN 27413-99-6 |
| − | FORMULA C21H21O12 | + | FORMULA C21H21O12 |
| − | EXACTMASS 465.103301136 | + | EXACTMASS 465.103301136 |
| − | AVERAGEMASS 465.38424 | + | AVERAGEMASS 465.38424 |
| − | SMILES [C@@H](O1)(Oc(c4)cc(c2c4O)[o+1]c(c(c3)cc(O)c(O)c(O)3)c(O)c2)[C@@H](O)[C@@H](O)[C@@H](O)C1CO | + | SMILES [C@@H](O1)(Oc(c4)cc(c2c4O)[o+1]c(c(c3)cc(O)c(O)c(O)3)c(O)c2)[C@@H](O)[C@@H](O)[C@@H](O)C1CO |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
-0.5327 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5327 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0236 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5799 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5799 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0236 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1362 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6925 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6925 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1362 0.1452 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
2.2486 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8156 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3826 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3826 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8156 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2486 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0888 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9494 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0236 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1086 -1.5390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8156 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9494 -0.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2489 0.0479 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8777 -0.4420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3432 -0.2342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8274 -0.2286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2022 0.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6698 -0.1005 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.9494 -0.1398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4563 -0.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0369 -0.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8609 0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8176 1.0132 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
4 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 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
1 17 1 0 0 0 0
14 18 1 0 0 0 0
3 19 1 0 0 0 0
20 8 1 0 0 0 0
15 21 1 0 0 0 0
13 22 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 31 1 0 0 0 0
26 17 1 0 0 0 0
28 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 CH2OH
M SVB 1 35 -2.8609 0.7221
S SKP 8
ID FL7AAGGS0004
KNApSAcK_ID C00006701
NAME Delphinidin 7-glucoside
CAS_RN 27413-99-6
FORMULA C21H21O12
EXACTMASS 465.103301136
AVERAGEMASS 465.38424
SMILES [C@@H](O1)(Oc(c4)cc(c2c4O)[o+1]c(c(c3)cc(O)c(O)c(O)3)c(O)c2)[C@@H](O)[C@@H](O)[C@@H](O)C1CO
M END
