Mol:FLIFHXNS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 26 29 0 0 0 0 0 0 0 0999 V2000 | + | 26 29 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.2825 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2825 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2825 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2825 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7262 0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7262 0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1699 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1699 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1699 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1699 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7262 1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7262 1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6136 0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6136 0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0573 0.3371 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -0.0573 0.3371 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.0573 0.9795 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -0.0573 0.9795 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.6136 1.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6136 1.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4988 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4988 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4988 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4988 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0936 -1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0936 -1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6883 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6883 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6883 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6883 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0936 0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0936 0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6136 -0.6262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6136 -0.6262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1206 0.9795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1206 0.9795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4990 1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4990 1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0573 -0.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0573 -0.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6883 -0.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6883 -0.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6883 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6883 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6398 1.5982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6398 1.5982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1399 2.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1399 2.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6762 -1.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6762 -1.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3907 -1.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3907 -1.5982 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 |
| − | 14 21 1 0 0 0 0 | + | 14 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 1 23 1 0 0 0 0 | + | 1 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 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 25 26 | + | M SAL 3 2 25 26 |
| − | M SBL 3 1 28 | + | M SBL 3 1 28 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 28 0.6762 -1.1857 | + | M SVB 3 28 0.6762 -1.1857 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 23 24 | + | M SAL 2 2 23 24 |
| − | M SBL 2 1 26 | + | M SBL 2 1 26 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 26 -2.6398 1.5982 | + | M SVB 2 26 -2.6398 1.5982 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 21 22 | + | M SAL 1 2 21 22 |
| − | M SBL 1 1 24 | + | M SBL 1 1 24 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 24 1.9253 -0.877 | + | M SVB 1 24 1.9253 -0.877 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIFHXNS0001 | + | ID FLIFHXNS0001 |
| − | KNApSAcK_ID C00009580 | + | KNApSAcK_ID C00009580 |
| − | NAME 12a-Hydroxymunduserone | + | NAME 12a-Hydroxymunduserone |
| − | CAS_RN 66280-24-8 | + | CAS_RN 66280-24-8 |
| − | FORMULA C19H18O7 | + | FORMULA C19H18O7 |
| − | EXACTMASS 358.10525293 | + | EXACTMASS 358.10525293 |
| − | AVERAGEMASS 358.34202000000005 | + | AVERAGEMASS 358.34202000000005 |
| − | SMILES c(c4OC)(OC)cc(c(c4)1)OCC(O3)C(C(c(c32)ccc(OC)c2)=O)1O | + | SMILES c(c4OC)(OC)cc(c(c4)1)OCC(O3)C(C(c(c32)ccc(OC)c2)=O)1O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
26 29 0 0 0 0 0 0 0 0999 V2000
-2.2825 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2825 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7262 0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1699 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1699 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7262 1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6136 0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0573 0.3371 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.0573 0.9795 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.6136 1.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4988 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4988 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0936 -1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6883 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6883 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0936 0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6136 -0.6262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1206 0.9795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4990 1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0573 -0.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6883 -0.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6883 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6398 1.5982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1399 2.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6762 -1.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3907 -1.5982 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
14 21 1 0 0 0 0
21 22 1 0 0 0 0
1 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
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 25 26
M SBL 3 1 28
M SMT 3 OCH3
M SVB 3 28 0.6762 -1.1857
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 23 24
M SBL 2 1 26
M SMT 2 OCH3
M SVB 2 26 -2.6398 1.5982
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 21 22
M SBL 1 1 24
M SMT 1 OCH3
M SVB 1 24 1.9253 -0.877
S SKP 8
ID FLIFHXNS0001
KNApSAcK_ID C00009580
NAME 12a-Hydroxymunduserone
CAS_RN 66280-24-8
FORMULA C19H18O7
EXACTMASS 358.10525293
AVERAGEMASS 358.34202000000005
SMILES c(c4OC)(OC)cc(c(c4)1)OCC(O3)C(C(c(c32)ccc(OC)c2)=O)1O
M END
