Mol:FLIFHXNS0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 28 31 0 0 0 0 0 0 0 0999 V2000 | + | 28 31 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.2825 0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2825 0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2825 0.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2825 0.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7262 -0.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7262 -0.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1699 0.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1699 0.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1699 0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1699 0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7262 1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7262 1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6136 -0.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6136 -0.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0573 0.1367 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -0.0573 0.1367 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.0573 0.7791 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -0.0573 0.7791 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.6136 1.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6136 1.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4988 -0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4988 -0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4988 -0.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4988 -0.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0936 -1.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0936 -1.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6883 -0.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6883 -0.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6883 -0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6883 -0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0936 0.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0936 0.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6136 -0.8266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6136 -0.8266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1206 0.7791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1206 0.7791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4990 1.1003 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.4990 1.1003 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.0573 -0.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0573 -0.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4827 1.7986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4827 1.7986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7262 -0.8266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7262 -0.8266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6883 -0.8711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6883 -0.8711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6883 -0.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6883 -0.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6762 -1.3861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6762 -1.3861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3907 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3907 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6398 1.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6398 1.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1399 2.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1399 2.2638 0.0000 C 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 1 0 0 0 0 | + | 8 9 1 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 |
| − | 8 11 1 0 0 0 0 | + | 8 11 1 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 11 2 0 0 0 0 | + | 16 11 2 0 0 0 0 |
| − | 7 17 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
| − | 16 18 1 0 0 0 0 | + | 16 18 1 0 0 0 0 |
| − | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
| − | 19 9 1 0 0 0 0 | + | 19 9 1 0 0 0 0 |
| − | 8 20 1 0 0 0 0 | + | 8 20 1 0 0 0 0 |
| − | 19 21 1 0 0 0 0 | + | 19 21 1 0 0 0 0 |
| − | 3 22 1 0 0 0 0 | + | 3 22 1 0 0 0 0 |
| − | 14 23 1 0 0 0 0 | + | 14 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 13 25 1 0 0 0 0 | + | 13 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 1 27 1 0 0 0 0 | + | 1 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 27 28 | + | M SAL 3 2 27 28 |
| − | M SBL 3 1 30 | + | M SBL 3 1 30 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 30 -2.6398 1.3978 | + | M SVB 3 30 -2.6398 1.3978 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 25 26 | + | M SAL 2 2 25 26 |
| − | M SBL 2 1 28 | + | M SBL 2 1 28 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 28 0.6762 -1.3861 | + | M SVB 2 28 0.6762 -1.3861 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 23 24 | + | M SAL 1 2 23 24 |
| − | M SBL 1 1 26 | + | M SBL 1 1 26 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 26 1.9253 -1.0774 | + | M SVB 1 26 1.9253 -1.0774 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIFHXNS0002 | + | ID FLIFHXNS0002 |
| − | KNApSAcK_ID C00009581 | + | KNApSAcK_ID C00009581 |
| − | NAME Clitoriacetal | + | NAME Clitoriacetal |
| − | CAS_RN 64461-44-5 | + | CAS_RN 64461-44-5 |
| − | FORMULA C19H18O9 | + | FORMULA C19H18O9 |
| − | EXACTMASS 390.095082174 | + | EXACTMASS 390.095082174 |
| − | AVERAGEMASS 390.34082 | + | AVERAGEMASS 390.34082 |
| − | SMILES c(c4OC)(OC)cc(O1)c(c4)C(C3=O)(C(Oc(c23)cc(OC)cc2O)C1O)O | + | SMILES c(c4OC)(OC)cc(O1)c(c4)C(C3=O)(C(Oc(c23)cc(OC)cc2O)C1O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
28 31 0 0 0 0 0 0 0 0999 V2000
-2.2825 0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2825 0.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7262 -0.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1699 0.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1699 0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7262 1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6136 -0.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0573 0.1367 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.0573 0.7791 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.6136 1.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4988 -0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4988 -0.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0936 -1.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6883 -0.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6883 -0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0936 0.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6136 -0.8266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1206 0.7791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4990 1.1003 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.0573 -0.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4827 1.7986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7262 -0.8266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6883 -0.8711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6883 -0.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6762 -1.3861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3907 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6398 1.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1399 2.2638 0.0000 C 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 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
8 11 1 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 11 2 0 0 0 0
7 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 9 1 0 0 0 0
8 20 1 0 0 0 0
19 21 1 0 0 0 0
3 22 1 0 0 0 0
14 23 1 0 0 0 0
23 24 1 0 0 0 0
13 25 1 0 0 0 0
25 26 1 0 0 0 0
1 27 1 0 0 0 0
27 28 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 27 28
M SBL 3 1 30
M SMT 3 OCH3
M SVB 3 30 -2.6398 1.3978
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 25 26
M SBL 2 1 28
M SMT 2 OCH3
M SVB 2 28 0.6762 -1.3861
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 23 24
M SBL 1 1 26
M SMT 1 OCH3
M SVB 1 26 1.9253 -1.0774
S SKP 8
ID FLIFHXNS0002
KNApSAcK_ID C00009581
NAME Clitoriacetal
CAS_RN 64461-44-5
FORMULA C19H18O9
EXACTMASS 390.095082174
AVERAGEMASS 390.34082
SMILES c(c4OC)(OC)cc(O1)c(c4)C(C3=O)(C(Oc(c23)cc(OC)cc2O)C1O)O
M END
