Mol:FL1CQUGS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 34 0 0 0 0 0 0 0 0999 V2000 | + | 32 34 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.8296 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8296 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8296 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8296 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3282 -0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3282 -0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1732 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1732 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1732 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1732 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3282 0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3282 0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6746 -0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6746 -0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1760 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1760 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1760 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1760 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1788 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1788 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6774 0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6774 0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6802 0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6802 0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6802 1.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6802 1.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1788 1.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1788 1.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6774 1.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6774 1.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6746 -0.7415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6746 -0.7415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1815 1.6765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1815 1.6765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5256 0.7221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5256 0.7221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3309 0.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3309 0.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3282 -0.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3282 -0.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8715 -1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8715 -1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3554 -1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3554 -1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7214 -1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7214 -1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9917 -1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9917 -1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5077 -0.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5077 -0.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1418 -1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1418 -1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1815 -1.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1815 -1.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9337 -1.6062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9337 -1.6062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2896 -1.6766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2896 -1.6766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1659 -0.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1659 -0.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2025 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2025 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9994 -0.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9994 -0.4782 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 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 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 |
| − | 10 11 2 0 0 0 0 | + | 10 11 2 0 0 0 0 |
| − | 11 9 1 0 0 0 0 | + | 11 9 1 0 0 0 0 |
| − | 10 12 1 0 0 0 0 | + | 10 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 11 1 0 0 0 0 | + | 15 11 1 0 0 0 0 |
| − | 7 16 2 0 0 0 0 | + | 7 16 2 0 0 0 0 |
| − | 13 17 1 0 0 0 0 | + | 13 17 1 0 0 0 0 |
| − | 5 18 2 0 0 0 0 | + | 5 18 2 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 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 |
| − | 24 20 1 0 0 0 0 | + | 24 20 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 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 |
| − | 2 30 2 0 0 0 0 | + | 2 30 2 0 0 0 0 |
| − | 26 31 1 0 0 0 0 | + | 26 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 33 | + | M SBL 1 1 33 |
| − | M SMT 1 ^CH2OH | + | M SMT 1 ^CH2OH |
| − | M SBV 1 33 -4.2996 4.4233 | + | M SBV 1 33 -4.2996 4.4233 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1CQUGS0001 | + | ID FL1CQUGS0001 |
| − | KNApSAcK_ID C00002372 | + | KNApSAcK_ID C00002372 |
| − | NAME Carthamone | + | NAME Carthamone |
| − | CAS_RN 86579-00-2 | + | CAS_RN 86579-00-2 |
| − | FORMULA C21H20O11 | + | FORMULA C21H20O11 |
| − | EXACTMASS 448.100561482 | + | EXACTMASS 448.100561482 |
| − | AVERAGEMASS 448.3769 | + | AVERAGEMASS 448.3769 |
| − | SMILES C(C1Oc(c(=O)2)c(C(=O)C=Cc(c3)ccc(O)c3)c(cc2O)=O)(O)C(O)C(O)C(O1)CO | + | SMILES C(C1Oc(c(=O)2)c(C(=O)C=Cc(c3)ccc(O)c3)c(cc2O)=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 34 0 0 0 0 0 0 0 0999 V2000
-0.8296 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8296 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3282 -0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1732 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1732 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3282 0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6746 -0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1760 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1760 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1788 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6774 0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6802 0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6802 1.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1788 1.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6774 1.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6746 -0.7415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1815 1.6765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5256 0.7221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3309 0.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3282 -0.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8715 -1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3554 -1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7214 -1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9917 -1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5077 -0.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1418 -1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1815 -1.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9337 -1.6062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2896 -1.6766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1659 -0.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2025 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9994 -0.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 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 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
10 11 2 0 0 0 0
11 9 1 0 0 0 0
10 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 11 1 0 0 0 0
7 16 2 0 0 0 0
13 17 1 0 0 0 0
5 18 2 0 0 0 0
1 19 1 0 0 0 0
3 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
24 20 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
2 30 2 0 0 0 0
26 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 33
M SMT 1 ^CH2OH
M SBV 1 33 -4.2996 4.4233
S SKP 8
ID FL1CQUGS0001
KNApSAcK_ID C00002372
NAME Carthamone
CAS_RN 86579-00-2
FORMULA C21H20O11
EXACTMASS 448.100561482
AVERAGEMASS 448.3769
SMILES C(C1Oc(c(=O)2)c(C(=O)C=Cc(c3)ccc(O)c3)c(cc2O)=O)(O)C(O)C(O)C(O1)CO
M END
