Mol:FL5FACGS0019
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 |
| − | -3.4305 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4305 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4305 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4305 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8742 -1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8742 -1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3179 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3179 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3179 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3179 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8742 0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8742 0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7616 -1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7616 -1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2053 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2053 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2053 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2053 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7616 0.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7616 0.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7616 -1.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7616 -1.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6492 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6492 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0822 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0822 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4848 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4848 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4848 0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4848 0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0822 1.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0822 1.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6492 0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6492 0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9866 0.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9866 0.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8742 -1.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8742 -1.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9691 1.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9691 1.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6492 -1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6492 -1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1070 -0.1918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1070 -0.1918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0595 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0595 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7587 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7587 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3372 1.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3372 1.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9191 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9191 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2200 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2200 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6415 1.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6415 1.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4942 1.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4942 1.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8797 1.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8797 1.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6541 1.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6541 1.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2721 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2721 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9866 0.6640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9866 0.6640 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 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 2 0 0 0 0 | + | 8 9 2 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 0 0 0 0 | + | 9 12 1 0 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 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 12 1 0 0 0 0 | + | 17 12 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 |
| − | 20 15 1 0 0 0 0 | + | 20 15 1 0 0 0 0 |
| − | 8 21 1 0 0 0 0 | + | 8 21 1 0 0 0 0 |
| − | 14 22 1 0 0 0 0 | + | 14 22 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 25 26 1 1 0 0 0 | + | 25 26 1 1 0 0 0 |
| − | 27 26 1 1 0 0 0 | + | 27 26 1 1 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 |
| − | 28 30 1 0 0 0 0 | + | 28 30 1 0 0 0 0 |
| − | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
| − | 24 20 1 0 0 0 0 | + | 24 20 1 0 0 0 0 |
| − | 26 32 1 0 0 0 0 | + | 26 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 -7.7140 3.7124 | + | M SBV 1 35 -7.7140 3.7124 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FACGS0019 | + | ID FL5FACGS0019 |
| − | KNApSAcK_ID C00005387 | + | KNApSAcK_ID C00005387 |
| − | NAME Spiraeoside | + | NAME Spiraeoside |
| − | CAS_RN 20229-56-5 | + | CAS_RN 20229-56-5 |
| − | FORMULA C21H20O12 | + | FORMULA C21H20O12 |
| − | EXACTMASS 464.095476104 | + | EXACTMASS 464.095476104 |
| − | AVERAGEMASS 464.37629999999996 | + | AVERAGEMASS 464.37629999999996 |
| − | SMILES c(c1)c(OC(O4)C(O)C(O)C(O)C4CO)c(O)cc1C(=C3O)Oc(c2)c(C3=O)c(cc(O)2)O | + | SMILES c(c1)c(OC(O4)C(O)C(O)C(O)C4CO)c(O)cc1C(=C3O)Oc(c2)c(C3=O)c(cc(O)2)O |
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
-3.4305 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4305 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8742 -1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3179 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3179 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8742 0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7616 -1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2053 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2053 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7616 0.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7616 -1.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6492 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0822 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4848 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4848 0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0822 1.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6492 0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9866 0.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8742 -1.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9691 1.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6492 -1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1070 -0.1918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0595 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7587 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3372 1.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9191 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2200 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6415 1.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4942 1.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8797 1.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6541 1.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2721 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9866 0.6640 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 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 0 0 0 0
12 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 12 1 0 0 0 0
1 18 1 0 0 0 0
3 19 1 0 0 0 0
20 15 1 0 0 0 0
8 21 1 0 0 0 0
14 22 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 1 0 0 0
25 26 1 1 0 0 0
27 26 1 1 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
23 29 1 0 0 0 0
28 30 1 0 0 0 0
27 31 1 0 0 0 0
24 20 1 0 0 0 0
26 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 -7.7140 3.7124
S SKP 8
ID FL5FACGS0019
KNApSAcK_ID C00005387
NAME Spiraeoside
CAS_RN 20229-56-5
FORMULA C21H20O12
EXACTMASS 464.095476104
AVERAGEMASS 464.37629999999996
SMILES c(c1)c(OC(O4)C(O)C(O)C(O)C4CO)c(O)cc1C(=C3O)Oc(c2)c(C3=O)c(cc(O)2)O
M END
