Mol:FL2FACNN0004
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 34 38 0 0 0 0 0 0 0 0999 V2000 | + | 34 38 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.8429 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8429 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3220 -2.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3220 -2.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8011 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8011 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8011 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8011 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3220 -1.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3220 -1.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8429 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8429 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3220 -2.8057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3220 -2.8057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3632 -1.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3632 -1.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2802 -2.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2802 -2.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2407 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2407 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2407 -1.3981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 0.2407 -1.3981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.2802 -1.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2802 -1.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7610 -1.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7610 -1.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2802 -2.8242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2802 -2.8242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2954 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2954 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8298 -1.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8298 -1.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8298 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8298 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2954 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2954 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7610 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7610 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1671 0.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1671 0.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5535 0.4959 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.5535 0.4959 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.3025 -0.0677 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.3025 -0.0677 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.2301 1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2301 1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5535 1.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5535 1.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2301 2.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2301 2.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4168 2.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4168 2.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7403 1.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7403 1.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4168 1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4168 1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7399 2.7362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7399 2.7362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3632 -0.1726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3632 -0.1726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7267 2.8242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7267 2.8242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4412 2.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4412 2.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4923 0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4923 0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2634 -0.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2634 -0.4080 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 |
| − | 2 7 1 0 0 0 0 | + | 2 7 1 0 0 0 0 |
| − | 6 8 1 0 0 0 0 | + | 6 8 1 0 0 0 0 |
| − | 3 9 1 0 0 0 0 | + | 3 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 11 1 0 0 0 0 | + | 10 11 1 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 12 1 0 0 0 0 |
| − | 12 4 1 0 0 0 0 | + | 12 4 1 0 0 0 0 |
| − | 11 13 1 6 0 0 0 | + | 11 13 1 6 0 0 0 |
| − | 9 14 2 0 0 0 0 | + | 9 14 2 0 0 0 0 |
| − | 13 15 2 0 0 0 0 | + | 13 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 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
| − | 18 19 2 0 0 0 0 | + | 18 19 2 0 0 0 0 |
| − | 19 13 1 0 0 0 0 | + | 19 13 1 0 0 0 0 |
| − | 18 20 1 0 0 0 0 | + | 18 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 19 1 0 0 0 0 | + | 22 19 1 0 0 0 0 |
| − | 21 23 1 4 0 0 0 | + | 21 23 1 4 0 0 0 |
| − | 23 24 2 0 0 0 0 | + | 23 24 2 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 2 0 0 0 0 | + | 25 26 2 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 28 2 0 0 0 0 | + | 27 28 2 0 0 0 0 |
| − | 28 23 1 0 0 0 0 | + | 28 23 1 0 0 0 0 |
| − | 26 29 1 0 0 0 0 | + | 26 29 1 0 0 0 0 |
| − | 17 30 1 0 0 0 0 | + | 17 30 1 0 0 0 0 |
| − | 25 31 1 0 0 0 0 | + | 25 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 22 33 1 4 0 0 0 | + | 22 33 1 4 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 33 34 | + | M SAL 2 2 33 34 |
| − | M SBL 2 1 37 | + | M SBL 2 1 37 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 37 -0.4923 0.2287 | + | M SVB 2 37 -0.4923 0.2287 |
| − | 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 35 | + | M SBL 1 1 35 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 35 0.7267 2.8242 | + | M SVB 1 35 0.7267 2.8242 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL2FACNN0004 | + | ID FL2FACNN0004 |
| − | KNApSAcK_ID C00008378 | + | KNApSAcK_ID C00008378 |
| − | NAME Neosilyhermin B | + | NAME Neosilyhermin B |
| − | CAS_RN 96238-87-8 | + | CAS_RN 96238-87-8 |
| − | FORMULA C25H22O9 | + | FORMULA C25H22O9 |
| − | EXACTMASS 466.126382302 | + | EXACTMASS 466.126382302 |
| − | AVERAGEMASS 466.43678 | + | AVERAGEMASS 466.43678 |
| − | SMILES C(C(=O)1)[C@@H](c(c43)ccc(O)c3OC(c(c5)ccc(O)c(OC)5)C4CO)Oc(c2)c1c(cc2O)O | + | SMILES C(C(=O)1)[C@@H](c(c43)ccc(O)c3OC(c(c5)ccc(O)c(OC)5)C4CO)Oc(c2)c1c(cc2O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
34 38 0 0 0 0 0 0 0 0999 V2000
-1.8429 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3220 -2.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8011 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8011 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3220 -1.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8429 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3220 -2.8057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3632 -1.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2802 -2.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2407 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2407 -1.3981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2802 -1.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7610 -1.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2802 -2.8242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2954 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8298 -1.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8298 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2954 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7610 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1671 0.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5535 0.4959 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.3025 -0.0677 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.2301 1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5535 1.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2301 2.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4168 2.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7403 1.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4168 1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7399 2.7362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3632 -0.1726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7267 2.8242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4412 2.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4923 0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2634 -0.4080 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
2 7 1 0 0 0 0
6 8 1 0 0 0 0
3 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 4 1 0 0 0 0
11 13 1 6 0 0 0
9 14 2 0 0 0 0
13 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 13 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 19 1 0 0 0 0
21 23 1 4 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 23 1 0 0 0 0
26 29 1 0 0 0 0
17 30 1 0 0 0 0
25 31 1 0 0 0 0
31 32 1 0 0 0 0
22 33 1 4 0 0 0
33 34 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 33 34
M SBL 2 1 37
M SMT 2 CH2OH
M SVB 2 37 -0.4923 0.2287
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 35
M SMT 1 OCH3
M SVB 1 35 0.7267 2.8242
S SKP 8
ID FL2FACNN0004
KNApSAcK_ID C00008378
NAME Neosilyhermin B
CAS_RN 96238-87-8
FORMULA C25H22O9
EXACTMASS 466.126382302
AVERAGEMASS 466.43678
SMILES C(C(=O)1)[C@@H](c(c43)ccc(O)c3OC(c(c5)ccc(O)c(OC)5)C4CO)Oc(c2)c1c(cc2O)O
M END
