Mol:FL4DBANI0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 34 0 0 0 0 0 0 0 0999 V2000 | + | 32 34 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.0510 -0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0510 -0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4699 -0.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4699 -0.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9908 -0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9908 -0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9908 0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9908 0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4699 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4699 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0510 0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0510 0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5117 -0.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5117 -0.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0325 -0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0325 -0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0325 0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0325 0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5117 0.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5117 0.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5117 -1.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5117 -1.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6166 0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6166 0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1385 0.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1385 0.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6604 0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6604 0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6604 1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6604 1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1385 1.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1385 1.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6166 1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6166 1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5686 -1.0257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5686 -1.0257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1820 1.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1820 1.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5549 -0.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5549 -0.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0752 -0.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0752 -0.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5944 -0.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5944 -0.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1136 -0.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1136 -0.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5944 -1.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5944 -1.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6316 -0.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6316 -0.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1484 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1484 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6652 -0.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6652 -0.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1820 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1820 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6652 -1.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6652 -1.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5577 0.4044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5577 0.4044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0156 -0.9406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0156 -0.9406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7301 -1.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7301 -1.3531 0.0000 C 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 |
| − | 3 7 1 0 0 0 0 | + | 3 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 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 6 0 0 0 | + | 9 12 1 6 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 |
| − | 8 18 1 1 0 0 0 | + | 8 18 1 1 0 0 0 |
| − | 15 19 1 0 0 0 0 | + | 15 19 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 |
| − | 23 25 1 0 0 0 0 | + | 23 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 2 0 0 0 0 | + | 26 27 2 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 27 29 1 0 0 0 0 | + | 27 29 1 0 0 0 0 |
| − | 6 30 1 0 0 0 0 | + | 6 30 1 0 0 0 0 |
| − | 20 1 1 0 0 0 0 | + | 20 1 1 0 0 0 0 |
| − | 2 31 1 0 0 0 0 | + | 2 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 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 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 33 -6.7150 4.5172 | + | M SBV 1 33 -6.7150 4.5172 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL4DBANI0002 | + | ID FL4DBANI0002 |
| − | KNApSAcK_ID C00008649 | + | KNApSAcK_ID C00008649 |
| − | NAME Bonanniol B | + | NAME Bonanniol B |
| − | CAS_RN 96917-37-2 | + | CAS_RN 96917-37-2 |
| − | FORMULA C26H30O6 | + | FORMULA C26H30O6 |
| − | EXACTMASS 438.204238692 | + | EXACTMASS 438.204238692 |
| − | AVERAGEMASS 438.51279999999997 | + | AVERAGEMASS 438.51279999999997 |
| − | SMILES Oc(c1)ccc(C(C3O)Oc(c2)c(C3=O)c(c(c2O)CC=C(CCC=C(C)C)C)OC)c1 | + | SMILES Oc(c1)ccc(C(C3O)Oc(c2)c(C3=O)c(c(c2O)CC=C(CCC=C(C)C)C)OC)c1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 34 0 0 0 0 0 0 0 0999 V2000
-0.0510 -0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4699 -0.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9908 -0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9908 0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4699 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0510 0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5117 -0.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0325 -0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0325 0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5117 0.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5117 -1.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6166 0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1385 0.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6604 0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6604 1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1385 1.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6166 1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5686 -1.0257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1820 1.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5549 -0.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0752 -0.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5944 -0.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1136 -0.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5944 -1.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6316 -0.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1484 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6652 -0.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1820 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6652 -1.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5577 0.4044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0156 -0.9406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7301 -1.3531 0.0000 C 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
3 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 4 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 6 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
8 18 1 1 0 0 0
15 19 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
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
6 30 1 0 0 0 0
20 1 1 0 0 0 0
2 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 33
M SMT 1 OCH3
M SBV 1 33 -6.7150 4.5172
S SKP 8
ID FL4DBANI0002
KNApSAcK_ID C00008649
NAME Bonanniol B
CAS_RN 96917-37-2
FORMULA C26H30O6
EXACTMASS 438.204238692
AVERAGEMASS 438.51279999999997
SMILES Oc(c1)ccc(C(C3O)Oc(c2)c(C3=O)c(c(c2O)CC=C(CCC=C(C)C)C)OC)c1
M END
