Mol:FL1CBANI0001
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 27 0 0 0 0 0 0 0 0999 V2000 | + | 26 27 0 0 0 0 0 0 0 0999 V2000 |
| − | 2.0085 0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0085 0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0085 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0085 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5648 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5648 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1211 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1211 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1211 0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1211 0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5648 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5648 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7515 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7515 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3078 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3078 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1954 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1954 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3656 0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3656 0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1954 -0.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1954 -0.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3656 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3656 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9182 0.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9182 0.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4708 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4708 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4708 0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4708 0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9182 -0.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9182 -0.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9182 -0.9485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9182 -0.9485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6774 0.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6774 0.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0234 0.9657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0234 0.9657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0234 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0234 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5747 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5747 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1260 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1260 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6774 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6774 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1260 -0.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1260 -0.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1720 0.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1720 0.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8864 0.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8864 0.5446 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 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 7 9 1 0 0 0 0 | + | 7 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 9 11 2 0 0 0 0 | + | 9 11 2 0 0 0 0 |
| − | 2 8 1 0 0 0 0 | + | 2 8 1 0 0 0 0 |
| − | 10 12 2 0 0 0 0 | + | 10 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 10 1 0 0 0 0 | + | 16 10 1 0 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 18 5 1 0 0 0 0 | + | 18 5 1 0 0 0 0 |
| − | 14 19 1 0 0 0 0 | + | 14 19 1 0 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
| − | 12 25 1 0 0 0 0 | + | 12 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 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 25 26 | + | M SAL 1 2 25 26 |
| − | M SBL 1 1 26 | + | M SBL 1 1 26 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 26 -5.0399 4.3725 | + | M SBV 1 26 -5.0399 4.3725 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1CBANI0001 | + | ID FL1CBANI0001 |
| − | KNApSAcK_ID C00007099 | + | KNApSAcK_ID C00007099 |
| − | NAME Xanthohumol | + | NAME Xanthohumol |
| − | CAS_RN 569-83-5 | + | CAS_RN 569-83-5 |
| − | FORMULA C21H22O5 | + | FORMULA C21H22O5 |
| − | EXACTMASS 354.146723814 | + | EXACTMASS 354.146723814 |
| − | AVERAGEMASS 354.39638 | + | AVERAGEMASS 354.39638 |
| − | SMILES COc(c2)c(c(c(CC=C(C)C)c(O)2)O)C(=O)C=Cc(c1)ccc(O)c1 | + | SMILES COc(c2)c(c(c(CC=C(C)C)c(O)2)O)C(=O)C=Cc(c1)ccc(O)c1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
26 27 0 0 0 0 0 0 0 0999 V2000
2.0085 0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0085 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5648 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1211 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1211 0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5648 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7515 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3078 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1954 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3656 0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1954 -0.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3656 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9182 0.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4708 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4708 0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9182 -0.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9182 -0.9485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6774 0.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0234 0.9657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0234 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5747 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1260 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6774 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1260 -0.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1720 0.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8864 0.5446 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
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
2 8 1 0 0 0 0
10 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 10 1 0 0 0 0
16 17 1 0 0 0 0
18 5 1 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
12 25 1 0 0 0 0
25 26 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 25 26
M SBL 1 1 26
M SMT 1 OCH3
M SBV 1 26 -5.0399 4.3725
S SKP 8
ID FL1CBANI0001
KNApSAcK_ID C00007099
NAME Xanthohumol
CAS_RN 569-83-5
FORMULA C21H22O5
EXACTMASS 354.146723814
AVERAGEMASS 354.39638
SMILES COc(c2)c(c(c(CC=C(C)C)c(O)2)O)C(=O)C=Cc(c1)ccc(O)c1
M END
