Mol:FL7AAAGL0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 31 34 0 0 0 0 0 0 0 0999 V2000 | + | 31 34 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.0509 -5.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0509 -5.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5817 -5.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5817 -5.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8014 -4.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8014 -4.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3885 -3.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3885 -3.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2441 -4.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2441 -4.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4638 -4.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4638 -4.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6082 -3.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6082 -3.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1953 -2.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1953 -2.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4373 -3.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4373 -3.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6570 -3.6123 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -0.6570 -3.6123 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8501 -2.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8501 -2.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6262 -1.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6262 -1.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0469 -1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0469 -1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6917 -1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6917 -1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9156 -2.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9156 -2.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4948 -2.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4948 -2.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1124 -1.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1124 -1.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2705 -5.8035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2705 -5.8035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4337 -4.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4337 -4.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8433 -1.9782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8433 -1.9782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2941 -0.6278 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.2941 -0.6278 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.9064 -1.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.9064 -1.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.6519 -1.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6519 -1.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4019 -1.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.4019 -1.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.7896 -0.6278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.7896 -0.6278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.0441 -0.8408 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.0441 -0.8408 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.5741 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5741 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3510 -0.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3510 -0.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3251 -0.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3251 -0.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2233 -1.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2233 -1.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3698 -2.6132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3698 -2.6132 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 |
| − | 14 17 1 0 0 0 0 | + | 14 17 1 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 22 20 1 0 0 0 0 | + | 22 20 1 0 0 0 0 |
| − | 20 8 1 0 0 0 0 | + | 20 8 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 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 30 31 | + | M SAL 1 2 30 31 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 33 3.2233 -1.624 | + | M SVB 1 33 3.2233 -1.624 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AAAGL0002 | + | ID FL7AAAGL0002 |
| − | KNApSAcK_ID C00006630 | + | KNApSAcK_ID C00006630 |
| − | NAME Callistephin;Pelargonidin 3-O-beta-D-glucopyranoside | + | NAME Callistephin;Pelargonidin 3-O-beta-D-glucopyranoside |
| − | CAS_RN 18466-51-8 | + | CAS_RN 18466-51-8 |
| − | FORMULA C21H21O10 | + | FORMULA C21H21O10 |
| − | EXACTMASS 433.113471892 | + | EXACTMASS 433.113471892 |
| − | AVERAGEMASS 433.38544 | + | AVERAGEMASS 433.38544 |
| − | SMILES c(c4)(ccc(O)c4)c(c(O[C@@H](C(O)3)O[C@H](CO)[C@H](O)C3O)1)[o+1]c(c2)c(c(cc(O)2)O)c1 | + | SMILES c(c4)(ccc(O)c4)c(c(O[C@@H](C(O)3)O[C@H](CO)[C@H](O)C3O)1)[o+1]c(c2)c(c(cc(O)2)O)c1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
31 34 0 0 0 0 0 0 0 0999 V2000
-0.0509 -5.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5817 -5.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8014 -4.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3885 -3.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2441 -4.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4638 -4.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6082 -3.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1953 -2.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4373 -3.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6570 -3.6123 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.8501 -2.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6262 -1.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0469 -1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6917 -1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9156 -2.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4948 -2.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1124 -1.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2705 -5.8035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4337 -4.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8433 -1.9782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2941 -0.6278 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.9064 -1.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6519 -1.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4019 -1.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7896 -0.6278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0441 -0.8408 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.5741 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3510 -0.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3251 -0.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2233 -1.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3698 -2.6132 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
14 17 1 0 0 0 0
1 18 1 0 0 0 0
3 19 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
22 20 1 0 0 0 0
20 8 1 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 CH2OH
M SVB 1 33 3.2233 -1.624
S SKP 8
ID FL7AAAGL0002
KNApSAcK_ID C00006630
NAME Callistephin;Pelargonidin 3-O-beta-D-glucopyranoside
CAS_RN 18466-51-8
FORMULA C21H21O10
EXACTMASS 433.113471892
AVERAGEMASS 433.38544
SMILES c(c4)(ccc(O)c4)c(c(O[C@@H](C(O)3)O[C@H](CO)[C@H](O)C3O)1)[o+1]c(c2)c(c(cc(O)2)O)c1
M END
