Mol:FLIAEAGS0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 37 0 0 0 0 0 0 0 0999 V2000 | + | 33 37 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.0717 1.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0717 1.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5154 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5154 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9593 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9593 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9593 0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9593 0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3826 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3826 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8058 0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8058 0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8058 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8058 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3826 1.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3826 1.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0717 0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0717 0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5154 0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5154 0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3826 -0.4501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3826 -0.4501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2295 0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2295 0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2295 -0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2295 -0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3219 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3219 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8732 -0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8732 -0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8732 0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8732 0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3219 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3219 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3438 -0.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3438 -0.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5259 -0.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5259 -0.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0307 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0307 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4019 -0.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4019 -0.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9364 -0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9364 -0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5506 -0.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5506 -0.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0773 -0.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0773 -0.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6097 -0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6097 -0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1035 -0.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1035 -0.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6547 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6547 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0595 -0.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0595 -0.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6823 1.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6823 1.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0595 0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0595 0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6823 0.3736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6823 0.3736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9362 -1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9362 -1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6507 -1.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6507 -1.5473 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 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 7 2 0 0 0 0 | + | 6 7 2 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 3 1 0 0 0 0 | + | 8 3 1 0 0 0 0 |
| − | 1 9 1 0 0 0 0 | + | 1 9 1 0 0 0 0 |
| − | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
| − | 10 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
| − | 5 11 2 0 0 0 0 | + | 5 11 2 0 0 0 0 |
| − | 6 12 1 0 0 0 0 | + | 6 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 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 18 15 1 0 0 0 0 | + | 18 15 1 0 0 0 0 |
| − | 10 19 1 0 0 0 0 | + | 10 19 1 0 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
| − | 18 20 1 0 0 0 0 | + | 18 20 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 24 27 1 0 0 0 0 | + | 24 27 1 0 0 0 0 |
| − | 23 28 1 0 0 0 0 | + | 23 28 1 0 0 0 0 |
| − | 1 29 1 0 0 0 0 | + | 1 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 31 9 1 0 0 0 0 | + | 31 9 1 0 0 0 0 |
| − | 22 32 1 0 0 0 0 | + | 22 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 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 32 33 | + | M SAL 1 2 32 33 |
| − | M SBL 1 1 36 | + | M SBL 1 1 36 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SBV 1 36 -5.8091 3.5022 | + | M SBV 1 36 -5.8091 3.5022 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIAEAGS0002 | + | ID FLIAEAGS0002 |
| − | KNApSAcK_ID C00010121 | + | KNApSAcK_ID C00010121 |
| − | NAME Irilone 4'-O-glucoside | + | NAME Irilone 4'-O-glucoside |
| − | CAS_RN 50868-47-8 | + | CAS_RN 50868-47-8 |
| − | FORMULA C22H20O11 | + | FORMULA C22H20O11 |
| − | EXACTMASS 460.100561482 | + | EXACTMASS 460.100561482 |
| − | AVERAGEMASS 460.3876 | + | AVERAGEMASS 460.3876 |
| − | SMILES O(c12)COc1c(c(C3=O)c(OC=C3c(c5)ccc(c5)OC(C(O)4)OC(CO)C(O)C4O)c2)O | + | SMILES O(c12)COc1c(c(C3=O)c(OC=C3c(c5)ccc(c5)OC(C(O)4)OC(CO)C(O)C4O)c2)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
33 37 0 0 0 0 0 0 0 0999 V2000
-3.0717 1.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5154 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9593 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9593 0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3826 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8058 0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8058 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3826 1.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0717 0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5154 0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3826 -0.4501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2295 0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2295 -0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3219 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8732 -0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8732 0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3219 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3438 -0.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5259 -0.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0307 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4019 -0.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9364 -0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5506 -0.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0773 -0.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6097 -0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1035 -0.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6547 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0595 -0.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6823 1.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0595 0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6823 0.3736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9362 -1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6507 -1.5473 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 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 3 1 0 0 0 0
1 9 1 0 0 0 0
9 10 2 0 0 0 0
10 4 1 0 0 0 0
5 11 2 0 0 0 0
6 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 17 2 0 0 0 0
17 12 1 0 0 0 0
18 15 1 0 0 0 0
10 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
18 20 1 0 0 0 0
25 26 1 0 0 0 0
24 27 1 0 0 0 0
23 28 1 0 0 0 0
1 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 9 1 0 0 0 0
22 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 36
M SMT 1 CH2OH
M SBV 1 36 -5.8091 3.5022
S SKP 8
ID FLIAEAGS0002
KNApSAcK_ID C00010121
NAME Irilone 4'-O-glucoside
CAS_RN 50868-47-8
FORMULA C22H20O11
EXACTMASS 460.100561482
AVERAGEMASS 460.3876
SMILES O(c12)COc1c(c(C3=O)c(OC=C3c(c5)ccc(c5)OC(C(O)4)OC(CO)C(O)C4O)c2)O
M END
