Mol:FL1AACGS0001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 35 0 0 0 0 0 0 0 0999 V2000 | + | 32 35 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.5070 0.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5070 0.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5070 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5070 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0262 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0262 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5455 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5455 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5455 0.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5455 0.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0262 -0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0262 -0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0632 0.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0632 0.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4156 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4156 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0632 1.0614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0632 1.0614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0647 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0647 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8573 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8573 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7412 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7412 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0415 0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0415 0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6420 0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6420 0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9423 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9423 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6420 1.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6420 1.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0415 1.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0415 1.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5418 0.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5418 0.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2075 -0.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2075 -0.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9418 1.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9418 1.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0263 -0.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0263 -0.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0280 -0.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0280 -0.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6568 -1.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6568 -1.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1223 -1.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1223 -1.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6066 -1.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6066 -1.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9813 -0.7212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9813 -0.7212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4489 -0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4489 -0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5418 -1.1161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5418 -1.1161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2354 -1.3376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2354 -1.3376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8161 -1.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8161 -1.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8474 -0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8474 -0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0505 -0.3973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0505 -0.3973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 1 7 1 0 0 0 0 | + | 1 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 2 1 0 0 0 0 | + | 9 2 1 0 0 0 0 |
| − | 4 10 1 0 0 0 0 | + | 4 10 1 0 0 0 0 |
| − | 8 11 2 0 0 0 0 | + | 8 11 2 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 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 |
| − | 15 18 1 0 0 0 0 | + | 15 18 1 0 0 0 0 |
| − | 7 19 2 0 0 0 0 | + | 7 19 2 0 0 0 0 |
| − | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
| − | 6 21 1 0 0 0 0 | + | 6 21 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 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 |
| − | 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 |
| − | 21 25 1 0 0 0 0 | + | 21 25 1 0 0 0 0 |
| − | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 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 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 34 | + | M SBL 1 1 34 |
| − | M SMT 1 ^CH2OH | + | M SMT 1 ^CH2OH |
| − | M SBV 1 34 -7.4807 6.7327 | + | M SBV 1 34 -7.4807 6.7327 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1AACGS0001 | + | ID FL1AACGS0001 |
| − | KNApSAcK_ID C00008045 | + | KNApSAcK_ID C00008045 |
| − | NAME Cernuoside | + | NAME Cernuoside |
| − | CAS_RN 480-69-3 | + | CAS_RN 480-69-3 |
| − | FORMULA C21H20O11 | + | FORMULA C21H20O11 |
| − | EXACTMASS 448.100561482 | + | EXACTMASS 448.100561482 |
| − | AVERAGEMASS 448.3769 | + | AVERAGEMASS 448.3769 |
| − | SMILES C(C1Oc(c32)cc(O)cc2oc(=Cc(c4)ccc(c4O)O)c3=O)(O)C(O)C(O)C(O1)CO | + | SMILES C(C1Oc(c32)cc(O)cc2oc(=Cc(c4)ccc(c4O)O)c3=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/
32 35 0 0 0 0 0 0 0 0999 V2000
-0.5070 0.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5070 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0262 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5455 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5455 0.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0262 -0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0632 0.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4156 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0632 1.0614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0647 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8573 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7412 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0415 0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6420 0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9423 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6420 1.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0415 1.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5418 0.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2075 -0.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9418 1.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0263 -0.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0280 -0.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6568 -1.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1223 -1.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6066 -1.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9813 -0.7212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4489 -0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5418 -1.1161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2354 -1.3376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8161 -1.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8474 -0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0505 -0.3973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
1 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 2 1 0 0 0 0
4 10 1 0 0 0 0
8 11 2 0 0 0 0
11 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
15 18 1 0 0 0 0
7 19 2 0 0 0 0
16 20 1 0 0 0 0
6 21 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 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
21 25 1 0 0 0 0
27 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 ^CH2OH
M SBV 1 34 -7.4807 6.7327
S SKP 8
ID FL1AACGS0001
KNApSAcK_ID C00008045
NAME Cernuoside
CAS_RN 480-69-3
FORMULA C21H20O11
EXACTMASS 448.100561482
AVERAGEMASS 448.3769
SMILES C(C1Oc(c32)cc(O)cc2oc(=Cc(c4)ccc(c4O)O)c3=O)(O)C(O)C(O)C(O1)CO
M END
