Mol:FLICQUNS0008
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 28 30 0 0 0 0 0 0 0 0999 V2000 | + | 28 30 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.1039 0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1039 0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1039 0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1039 0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5476 -0.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5476 -0.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9913 0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9913 0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9913 0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9913 0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5476 1.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5476 1.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4350 -0.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4350 -0.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1213 0.1994 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.1213 0.1994 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.1213 0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1213 0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4350 1.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4350 1.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6774 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6774 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6774 -0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6774 -0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2722 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2722 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8670 -0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8670 -0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8670 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8670 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2722 0.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2722 0.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0832 -1.1516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0832 -1.1516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4612 0.2214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4612 0.2214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7330 -1.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7330 -1.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5991 -1.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5991 -1.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4612 1.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4612 1.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9612 2.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9612 2.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7917 0.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7917 0.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1595 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1595 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2696 1.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2696 1.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8331 2.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8331 2.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8548 -1.3234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8548 -1.3234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5693 -1.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5693 -1.7359 0.0000 C 0 0 0 0 0 0 0 0 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 1 0 0 0 0 | + | 8 9 1 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 |
| − | 8 11 1 0 0 0 0 | + | 8 11 1 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 12 1 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 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 11 2 0 0 0 0 | + | 16 11 2 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 12 17 2 0 0 0 0 | + | 12 17 2 0 0 0 0 |
| − | 15 18 2 0 0 0 0 | + | 15 18 2 0 0 0 0 |
| − | 14 19 1 0 0 0 0 | + | 14 19 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 1 21 1 0 0 0 0 | + | 1 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 2 23 1 0 0 0 0 | + | 2 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 6 25 1 0 0 0 0 | + | 6 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 13 27 1 0 0 0 0 | + | 13 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | M STY 1 5 SUP | + | M STY 1 5 SUP |
| − | M SLB 1 5 5 | + | M SLB 1 5 5 |
| − | M SAL 5 2 27 28 | + | M SAL 5 2 27 28 |
| − | M SBL 5 1 29 | + | M SBL 5 1 29 |
| − | M SMT 5 OCH3 | + | M SMT 5 OCH3 |
| − | M SVB 5 29 0.8548 -1.3234 | + | M SVB 5 29 0.8548 -1.3234 |
| − | M STY 1 4 SUP | + | M STY 1 4 SUP |
| − | M SLB 1 4 4 | + | M SLB 1 4 4 |
| − | M SAL 4 2 25 26 | + | M SAL 4 2 25 26 |
| − | M SBL 4 1 27 | + | M SBL 4 1 27 |
| − | M SMT 4 OCH3 | + | M SMT 4 OCH3 |
| − | M SVB 4 27 -1.2696 1.7359 | + | M SVB 4 27 -1.2696 1.7359 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 23 24 | + | M SAL 3 2 23 24 |
| − | M SBL 3 1 25 | + | M SBL 3 1 25 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 25 -2.8184 0.2908 | + | M SVB 3 25 -2.8184 0.2908 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 21 22 | + | M SAL 2 2 21 22 |
| − | M SBL 2 1 23 | + | M SBL 2 1 23 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 23 -2.4612 1.4605 | + | M SVB 2 23 -2.4612 1.4605 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 19 20 | + | M SAL 1 2 19 20 |
| − | M SBL 1 1 21 | + | M SBL 1 1 21 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 21 2.1039 -1.0148 | + | M SVB 1 21 2.1039 -1.0148 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLICQUNS0008 | + | ID FLICQUNS0008 |
| − | KNApSAcK_ID C00009747 | + | KNApSAcK_ID C00009747 |
| − | NAME Abruquinone B;6,7,8,3',4'-Pentamethoxyisoflavanquinone | + | NAME Abruquinone B;6,7,8,3',4'-Pentamethoxyisoflavanquinone |
| − | CAS_RN 71593-09-4 | + | CAS_RN 71593-09-4 |
| − | FORMULA C20H22O8 | + | FORMULA C20H22O8 |
| − | EXACTMASS 390.13146768 | + | EXACTMASS 390.13146768 |
| − | AVERAGEMASS 390.38388000000003 | + | AVERAGEMASS 390.38388000000003 |
| − | SMILES COc(c3OC)cc(c(c3OC)2)CC(CO2)c(c1=O)cc(c(c1OC)OC)=O | + | SMILES COc(c3OC)cc(c(c3OC)2)CC(CO2)c(c1=O)cc(c(c1OC)OC)=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/
28 30 0 0 0 0 0 0 0 0999 V2000
-2.1039 0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1039 0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5476 -0.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9913 0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9913 0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5476 1.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 -0.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1213 0.1994 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.1213 0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 1.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 -0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 -0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 0.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0832 -1.1516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4612 0.2214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7330 -1.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5991 -1.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4612 1.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9612 2.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7917 0.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2696 1.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8331 2.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8548 -1.3234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5693 -1.7359 0.0000 C 0 0 0 0 0 0 0 0 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 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
8 11 1 0 0 0 0
11 12 1 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 1 0 0 0 0
16 11 2 0 0 0 0
1 2 1 0 0 0 0
12 17 2 0 0 0 0
15 18 2 0 0 0 0
14 19 1 0 0 0 0
19 20 1 0 0 0 0
1 21 1 0 0 0 0
21 22 1 0 0 0 0
2 23 1 0 0 0 0
23 24 1 0 0 0 0
6 25 1 0 0 0 0
25 26 1 0 0 0 0
13 27 1 0 0 0 0
27 28 1 0 0 0 0
M STY 1 5 SUP
M SLB 1 5 5
M SAL 5 2 27 28
M SBL 5 1 29
M SMT 5 OCH3
M SVB 5 29 0.8548 -1.3234
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 25 26
M SBL 4 1 27
M SMT 4 OCH3
M SVB 4 27 -1.2696 1.7359
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 23 24
M SBL 3 1 25
M SMT 3 OCH3
M SVB 3 25 -2.8184 0.2908
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 21 22
M SBL 2 1 23
M SMT 2 OCH3
M SVB 2 23 -2.4612 1.4605
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 19 20
M SBL 1 1 21
M SMT 1 OCH3
M SVB 1 21 2.1039 -1.0148
S SKP 8
ID FLICQUNS0008
KNApSAcK_ID C00009747
NAME Abruquinone B;6,7,8,3',4'-Pentamethoxyisoflavanquinone
CAS_RN 71593-09-4
FORMULA C20H22O8
EXACTMASS 390.13146768
AVERAGEMASS 390.38388000000003
SMILES COc(c3OC)cc(c(c3OC)2)CC(CO2)c(c1=O)cc(c(c1OC)OC)=O
M END
