Mol:FL5FECGL0003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 35 38 0 0 0 0 0 0 0 0999 V2000 | + | 35 38 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.7507 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7507 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7507 -0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7507 -0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1944 -1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1944 -1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6381 -0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6381 -0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6381 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6381 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1944 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1944 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0818 -1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0818 -1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5255 -0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5255 -0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5255 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5255 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0818 0.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0818 0.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0818 -1.5589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0818 -1.5589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0306 0.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0306 0.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5976 -0.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5976 -0.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1646 0.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1646 0.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1646 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1646 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5976 1.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5976 1.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0306 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0306 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3068 0.2265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3068 0.2265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1226 -1.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1226 -1.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1681 -0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1681 -0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7804 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7804 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5259 -1.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5259 -1.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2758 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2758 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6636 -0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6636 -0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9181 -1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9181 -1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4410 -0.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4410 -0.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1869 -0.5432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1869 -0.5432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4649 -1.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4649 -1.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7314 1.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7314 1.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1944 -1.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1944 -1.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5976 1.8630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5976 1.8630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7507 -1.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7507 -1.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4652 -1.8630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4652 -1.8630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4652 -0.6455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4652 -0.6455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7507 -1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7507 -1.0580 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 |
| − | 9 12 1 0 0 0 0 | + | 9 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 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 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 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 25 27 1 0 0 0 0 | + | 25 27 1 0 0 0 0 |
| − | 24 28 1 0 0 0 0 | + | 24 28 1 0 0 0 0 |
| − | 21 19 1 0 0 0 0 | + | 21 19 1 0 0 0 0 |
| − | 19 8 1 0 0 0 0 | + | 19 8 1 0 0 0 0 |
| − | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
| − | 15 29 1 0 0 0 0 | + | 15 29 1 0 0 0 0 |
| − | 3 30 1 0 0 0 0 | + | 3 30 1 0 0 0 0 |
| − | 16 31 1 0 0 0 0 | + | 16 31 1 0 0 0 0 |
| − | 23 32 1 0 0 0 0 | + | 23 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 2 34 1 0 0 0 0 | + | 2 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 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 35 | + | M SBL 1 1 35 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SBV 1 35 -4.6848 5.3878 | + | M SBV 1 35 -4.6848 5.3878 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 34 35 | + | M SAL 2 2 34 35 |
| − | M SBL 2 1 37 | + | M SBL 2 1 37 |
| − | M SMT 2 ^OCH3 | + | M SMT 2 ^OCH3 |
| − | M SBV 2 37 -5.8742 5.4625 | + | M SBV 2 37 -5.8742 5.4625 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FECGL0003 | + | ID FL5FECGL0003 |
| − | KNApSAcK_ID C00005639 | + | KNApSAcK_ID C00005639 |
| − | NAME Patuletin 3-glucoside | + | NAME Patuletin 3-glucoside |
| − | CAS_RN 19833-27-3 | + | CAS_RN 19833-27-3 |
| − | FORMULA C22H22O13 | + | FORMULA C22H22O13 |
| − | EXACTMASS 494.10604078999995 | + | EXACTMASS 494.10604078999995 |
| − | AVERAGEMASS 494.40228 | + | AVERAGEMASS 494.40228 |
| − | SMILES O(C(=C(c(c4)cc(c(O)c4)O)3)C(=O)c(c2O3)c(c(OC)c(c2)O)O)C(O1)C(O)C(C(C(CO)1)O)O | + | SMILES O(C(=C(c(c4)cc(c(O)c4)O)3)C(=O)c(c2O3)c(c(OC)c(c2)O)O)C(O1)C(O)C(C(C(CO)1)O)O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
-2.7507 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7507 -0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1944 -1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6381 -0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6381 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1944 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0818 -1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5255 -0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5255 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0818 0.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0818 -1.5589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0306 0.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5976 -0.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1646 0.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1646 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5976 1.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0306 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3068 0.2265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1226 -1.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1681 -0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7804 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5259 -1.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2758 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6636 -0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9181 -1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4410 -0.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1869 -0.5432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4649 -1.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7314 1.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1944 -1.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5976 1.8630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7507 -1.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4652 -1.8630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4652 -0.6455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7507 -1.0580 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
9 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
1 18 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
21 19 1 0 0 0 0
19 8 1 0 0 0 0
23 22 1 1 0 0 0
15 29 1 0 0 0 0
3 30 1 0 0 0 0
16 31 1 0 0 0 0
23 32 1 0 0 0 0
32 33 1 0 0 0 0
2 34 1 0 0 0 0
34 35 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 35
M SMT 1 CH2OH
M SBV 1 35 -4.6848 5.3878
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 34 35
M SBL 2 1 37
M SMT 2 ^OCH3
M SBV 2 37 -5.8742 5.4625
S SKP 8
ID FL5FECGL0003
KNApSAcK_ID C00005639
NAME Patuletin 3-glucoside
CAS_RN 19833-27-3
FORMULA C22H22O13
EXACTMASS 494.10604078999995
AVERAGEMASS 494.40228
SMILES O(C(=C(c(c4)cc(c(O)c4)O)3)C(=O)c(c2O3)c(c(OC)c(c2)O)O)C(O1)C(O)C(C(C(CO)1)O)O
M END
