Mol:FL3FA9CS0003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 29 32 0 0 0 0 0 0 0 0999 V2000 | + | 29 32 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.2952 0.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2952 0.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2952 -0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2952 -0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2611 -0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2611 -0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8174 -0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8174 -0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8174 0.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8174 0.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2611 0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2611 0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3737 -0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3737 -0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9300 -0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9300 -0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9300 0.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9300 0.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3737 0.7637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3737 0.7637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3737 -1.0218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3737 -1.0218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2611 -1.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2611 -1.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8486 -0.4443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -2.8486 -0.4443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.3329 -1.0218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.3329 -1.0218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.8173 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8173 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1161 -0.7949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.1161 -0.7949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.6111 -0.3412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6111 -0.3412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1679 -0.6093 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.1679 -0.6093 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.5481 -0.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5481 -0.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3329 -1.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3329 -1.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5416 0.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5416 0.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4906 0.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4906 0.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0193 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0193 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5481 0.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5481 0.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5481 1.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5481 1.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0193 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0193 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4906 1.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4906 1.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6524 1.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6524 1.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1524 1.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1524 1.9273 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 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 |
| − | 3 12 1 0 0 0 0 | + | 3 12 1 0 0 0 0 |
| − | 13 14 1 1 0 0 0 | + | 13 14 1 1 0 0 0 |
| − | 14 15 1 1 0 0 0 | + | 14 15 1 1 0 0 0 |
| − | 16 15 1 1 0 0 0 | + | 16 15 1 1 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
| − | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
| − | 13 19 1 0 0 0 0 | + | 13 19 1 0 0 0 0 |
| − | 14 20 1 0 0 0 0 | + | 14 20 1 0 0 0 0 |
| − | 2 16 1 0 0 0 0 | + | 2 16 1 0 0 0 0 |
| − | 18 21 1 0 0 0 0 | + | 18 21 1 0 0 0 0 |
| − | 22 23 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 2 0 0 0 0 | + | 24 25 2 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 2 0 0 0 0 | + | 26 27 2 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 9 22 1 0 0 0 0 | + | 9 22 1 0 0 0 0 |
| − | 1 28 1 0 0 0 0 | + | 1 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 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 28 29 | + | M SAL 1 2 28 29 |
| − | M SBL 1 1 31 | + | M SBL 1 1 31 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 31 -0.6524 1.0613 | + | M SVB 1 31 -0.6524 1.0613 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FA9CS0003 | + | ID FL3FA9CS0003 |
| − | KNApSAcK_ID C00006416 | + | KNApSAcK_ID C00006416 |
| − | NAME Hoslunddiol | + | NAME Hoslunddiol |
| − | CAS_RN 135404-53-4 | + | CAS_RN 135404-53-4 |
| − | FORMULA C22H22O7 | + | FORMULA C22H22O7 |
| − | EXACTMASS 398.136553058 | + | EXACTMASS 398.136553058 |
| − | AVERAGEMASS 398.40588 | + | AVERAGEMASS 398.40588 |
| − | SMILES O=C(c32)C=C(Oc(cc(OC)c([C@@H](C4)OC(C)[C@H](O)[C@H](O)4)c(O)3)2)c(c1)cccc1 | + | SMILES O=C(c32)C=C(Oc(cc(OC)c([C@@H](C4)OC(C)[C@H](O)[C@H](O)4)c(O)3)2)c(c1)cccc1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
29 32 0 0 0 0 0 0 0 0999 V2000
-0.2952 0.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2952 -0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 -0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8174 -0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8174 0.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3737 -0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9300 -0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9300 0.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3737 0.7637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3737 -1.0218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 -1.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8486 -0.4443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3329 -1.0218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8173 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1161 -0.7949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6111 -0.3412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1679 -0.6093 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.5481 -0.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3329 -1.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5416 0.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4906 0.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0193 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5481 0.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5481 1.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0193 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4906 1.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6524 1.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1524 1.9273 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 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
3 12 1 0 0 0 0
13 14 1 1 0 0 0
14 15 1 1 0 0 0
16 15 1 1 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 13 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
2 16 1 0 0 0 0
18 21 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 22 1 0 0 0 0
9 22 1 0 0 0 0
1 28 1 0 0 0 0
28 29 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 28 29
M SBL 1 1 31
M SMT 1 OCH3
M SVB 1 31 -0.6524 1.0613
S SKP 8
ID FL3FA9CS0003
KNApSAcK_ID C00006416
NAME Hoslunddiol
CAS_RN 135404-53-4
FORMULA C22H22O7
EXACTMASS 398.136553058
AVERAGEMASS 398.40588
SMILES O=C(c32)C=C(Oc(cc(OC)c([C@@H](C4)OC(C)[C@H](O)[C@H](O)4)c(O)3)2)c(c1)cccc1
M END
