Mol:FL7AAHGA0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 34 37 0 0 0 0 0 0 0 0999 V2000 | + | 34 37 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.5866 0.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5866 0.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5866 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5866 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0303 -0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0303 -0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4740 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4740 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4740 0.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4740 0.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0303 0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0303 0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9177 -0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9177 -0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3614 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3614 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3614 0.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3614 0.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9177 0.4682 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -0.9177 0.4682 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1947 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1947 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7617 0.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7617 0.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3286 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3286 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3286 1.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3286 1.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7617 1.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7617 1.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1947 1.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1947 1.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1427 0.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1427 0.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1946 1.6229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1946 1.6229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0303 -1.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0303 -1.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0547 -1.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0547 -1.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5575 -1.2398 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.5575 -1.2398 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.2893 -1.7044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.2893 -1.7044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.8051 -1.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8051 -1.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3241 -1.7044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.3241 -1.7044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.5923 -1.2398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.5923 -1.2398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.0765 -1.3872 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.0765 -1.3872 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.1930 -0.8752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1930 -0.8752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2182 -0.8584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2182 -0.8584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5923 -0.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5923 -0.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8955 0.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8955 0.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0451 2.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0451 2.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4865 2.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4865 2.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1427 -2.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1427 -2.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2912 -3.0151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2912 -3.0151 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 |
| − | 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 |
| − | 13 30 1 0 0 0 0 | + | 13 30 1 0 0 0 0 |
| − | 15 31 1 0 0 0 0 | + | 15 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 24 33 1 0 0 0 0 | + | 24 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 33 34 | + | M SAL 2 2 33 34 |
| − | M SBL 2 1 36 | + | M SBL 2 1 36 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 36 3.1427 -2.0262 | + | M SVB 2 36 3.1427 -2.0262 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 34 | + | M SBL 1 1 34 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 34 1.0451 2.0262 | + | M SVB 1 34 1.0451 2.0262 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AAHGA0001 | + | ID FL7AAHGA0001 |
| − | KNApSAcK_ID C00006721 | + | KNApSAcK_ID C00006721 |
| − | NAME Petunidin 3-galactoside | + | NAME Petunidin 3-galactoside |
| − | CAS_RN 28500-02-9 | + | CAS_RN 28500-02-9 |
| − | FORMULA C22H23O12 | + | FORMULA C22H23O12 |
| − | EXACTMASS 479.1189512 | + | EXACTMASS 479.1189512 |
| − | AVERAGEMASS 479.41082 | + | AVERAGEMASS 479.41082 |
| − | SMILES [C@@H](Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(OC)c(O)c(O)2)(C(O)1)O[C@H](CO)[C@@H](C1O)O | + | SMILES [C@@H](Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(OC)c(O)c(O)2)(C(O)1)O[C@H](CO)[C@@H](C1O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
34 37 0 0 0 0 0 0 0 0999 V2000
-2.5866 0.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5866 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0303 -0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4740 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4740 0.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0303 0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9177 -0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3614 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3614 0.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9177 0.4682 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.1947 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7617 0.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3286 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3286 1.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7617 1.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1947 1.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1427 0.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1946 1.6229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0303 -1.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0547 -1.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5575 -1.2398 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.2893 -1.7044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8051 -1.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3241 -1.7044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5923 -1.2398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0765 -1.3872 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.1930 -0.8752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2182 -0.8584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5923 -0.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8955 0.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0451 2.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4865 2.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1427 -2.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2912 -3.0151 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
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
13 30 1 0 0 0 0
15 31 1 0 0 0 0
31 32 1 0 0 0 0
24 33 1 0 0 0 0
33 34 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 33 34
M SBL 2 1 36
M SMT 2 CH2OH
M SVB 2 36 3.1427 -2.0262
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 OCH3
M SVB 1 34 1.0451 2.0262
S SKP 8
ID FL7AAHGA0001
KNApSAcK_ID C00006721
NAME Petunidin 3-galactoside
CAS_RN 28500-02-9
FORMULA C22H23O12
EXACTMASS 479.1189512
AVERAGEMASS 479.41082
SMILES [C@@H](Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(OC)c(O)c(O)2)(C(O)1)O[C@H](CO)[C@@H](C1O)O
M END
