Mol:FL7AAGGL0002
From Metabolomics.JP
(Difference between revisions)
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| − | 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 |
| − | -2.7647 0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7647 0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7647 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7647 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2084 -0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2084 -0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6521 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6521 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6521 0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6521 0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2084 0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2084 0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0958 -0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0958 -0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5395 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5395 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5395 0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5395 0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0958 0.4679 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -1.0958 0.4679 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0166 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0166 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5836 0.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5836 0.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1505 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1505 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1505 1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1505 1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5836 1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5836 1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0166 1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0166 1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5836 2.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5836 2.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3208 0.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3208 0.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7173 1.4497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7173 1.4497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2084 -1.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2084 -1.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1234 -1.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1234 -1.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3794 -1.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3794 -1.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1112 -1.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1112 -1.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6270 -1.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6270 -1.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1459 -1.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1459 -1.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4142 -1.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4142 -1.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8984 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8984 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8813 -1.3736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8813 -1.3736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0401 -0.8587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0401 -0.8587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7801 -1.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7801 -1.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7173 0.1406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7173 0.1406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6063 -1.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6063 -1.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3208 -2.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3208 -2.1043 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 |
| − | 15 17 1 0 0 0 0 | + | 15 17 1 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 14 19 1 0 0 0 0 | + | 14 19 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 21 8 1 0 0 0 0 | + | 21 8 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 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 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 27 29 1 0 0 0 0 | + | 27 29 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
| − | 23 21 1 0 0 0 0 | + | 23 21 1 0 0 0 0 |
| − | 13 31 1 0 0 0 0 | + | 13 31 1 0 0 0 0 |
| − | 25 32 1 0 0 0 0 | + | 25 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 SBV 1 35 -6.4252 5.2540 | + | M SBV 1 35 -6.4252 5.2540 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AAGGL0002 | + | ID FL7AAGGL0002 |
| − | KNApSAcK_ID C00006698 | + | KNApSAcK_ID C00006698 |
| − | NAME Myrtillin;Delphinidin 3-O-beta-D-glucopyranoside | + | NAME Myrtillin;Delphinidin 3-O-beta-D-glucopyranoside |
| − | CAS_RN 6906-38-3 | + | CAS_RN 6906-38-3 |
| − | FORMULA C21H21O12 | + | FORMULA C21H21O12 |
| − | EXACTMASS 465.103301136 | + | EXACTMASS 465.103301136 |
| − | AVERAGEMASS 465.38424 | + | AVERAGEMASS 465.38424 |
| − | SMILES C(C1Oc(c(c(c4)cc(O)c(O)c(O)4)3)cc(c2[o+1]3)c(cc(O)c2)O)(O)C(O)C(O)C(O1)CO | + | SMILES C(C1Oc(c(c(c4)cc(O)c(O)c(O)4)3)cc(c2[o+1]3)c(cc(O)c2)O)(O)C(O)C(O)C(O1)CO |
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
-2.7647 0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7647 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2084 -0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6521 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6521 0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2084 0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0958 -0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5395 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5395 0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0958 0.4679 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.0166 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5836 0.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1505 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1505 1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5836 1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0166 1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5836 2.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3208 0.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7173 1.4497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2084 -1.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1234 -1.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3794 -1.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1112 -1.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6270 -1.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1459 -1.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4142 -1.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8984 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8813 -1.3736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0401 -0.8587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7801 -1.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7173 0.1406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6063 -1.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3208 -2.1043 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
15 17 1 0 0 0 0
1 18 1 0 0 0 0
14 19 1 0 0 0 0
3 20 1 0 0 0 0
21 8 1 0 0 0 0
22 23 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 22 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
23 21 1 0 0 0 0
13 31 1 0 0 0 0
25 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 SBV 1 35 -6.4252 5.2540
S SKP 8
ID FL7AAGGL0002
KNApSAcK_ID C00006698
NAME Myrtillin;Delphinidin 3-O-beta-D-glucopyranoside
CAS_RN 6906-38-3
FORMULA C21H21O12
EXACTMASS 465.103301136
AVERAGEMASS 465.38424
SMILES C(C1Oc(c(c(c4)cc(O)c(O)c(O)4)3)cc(c2[o+1]3)c(cc(O)c2)O)(O)C(O)C(O)C(O1)CO
M END
