Mol:FL1AACGS0002
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 35 0 0 0 0 0 0 0 0999 V2000 | + | 32 35 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.0120 -0.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0120 -0.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0120 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0120 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5312 0.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5312 0.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0505 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0505 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0505 -0.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0505 -0.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5312 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5312 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5582 -0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5582 -0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9106 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9106 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5582 0.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5582 0.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5697 0.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5697 0.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3523 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3523 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2362 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2362 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5365 -0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5365 -0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1370 -0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1370 -0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4373 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4373 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1370 0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1370 0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5365 0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5365 0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0368 0.0102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0368 0.0102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7025 -1.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7025 -1.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5230 0.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5230 0.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1518 0.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1518 0.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6173 0.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6173 0.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1016 0.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1016 0.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4763 0.6514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4763 0.6514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9439 0.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9439 0.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0368 0.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0368 0.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7304 0.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7304 0.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3111 -0.2431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3111 -0.2431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4368 1.0495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4368 1.0495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5313 -1.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5313 -1.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3424 1.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3424 1.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5455 0.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5455 0.9753 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 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 |
| − | 1 7 1 0 0 0 0 | + | 1 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 2 1 0 0 0 0 | + | 9 2 1 0 0 0 0 |
| − | 4 10 1 0 0 0 0 | + | 4 10 1 0 0 0 0 |
| − | 8 11 2 0 0 0 0 | + | 8 11 2 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 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 |
| − | 15 18 1 0 0 0 0 | + | 15 18 1 0 0 0 0 |
| − | 7 19 2 0 0 0 0 | + | 7 19 2 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 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 23 10 1 0 0 0 0 | + | 23 10 1 0 0 0 0 |
| − | 16 29 1 0 0 0 0 | + | 16 29 1 0 0 0 0 |
| − | 6 30 1 0 0 0 0 | + | 6 30 1 0 0 0 0 |
| − | 25 31 1 0 0 0 0 | + | 25 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 34 | + | M SBL 1 1 34 |
| − | M SMT 1 ^CH2OH | + | M SMT 1 ^CH2OH |
| − | M SBV 1 34 -6.9857 6.1665 | + | M SBV 1 34 -6.9857 6.1665 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1AACGS0002 | + | ID FL1AACGS0002 |
| − | KNApSAcK_ID C00008046 | + | KNApSAcK_ID C00008046 |
| − | NAME Aureusin | + | NAME Aureusin |
| − | CAS_RN 633-15-8 | + | CAS_RN 633-15-8 |
| − | FORMULA C21H20O11 | + | FORMULA C21H20O11 |
| − | EXACTMASS 448.100561482 | + | EXACTMASS 448.100561482 |
| − | AVERAGEMASS 448.3769 | + | AVERAGEMASS 448.3769 |
| − | SMILES c(c1O)c(C=c(c(=O)2)oc(c3)c2c(cc(OC(O4)C(O)C(O)C(O)C4CO)3)O)ccc1O | + | SMILES c(c1O)c(C=c(c(=O)2)oc(c3)c2c(cc(OC(O4)C(O)C(O)C(O)C4CO)3)O)ccc1O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-0.0120 -0.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0120 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5312 0.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0505 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0505 -0.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5312 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5582 -0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9106 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5582 0.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5697 0.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3523 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2362 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5365 -0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1370 -0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4373 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1370 0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5365 0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0368 0.0102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7025 -1.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5230 0.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1518 0.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6173 0.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1016 0.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4763 0.6514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9439 0.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0368 0.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7304 0.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3111 -0.2431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4368 1.0495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5313 -1.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3424 1.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5455 0.9753 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 2 0 0 0 0
6 1 1 0 0 0 0
1 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 2 1 0 0 0 0
4 10 1 0 0 0 0
8 11 2 0 0 0 0
11 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
15 18 1 0 0 0 0
7 19 2 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
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 10 1 0 0 0 0
16 29 1 0 0 0 0
6 30 1 0 0 0 0
25 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 34
M SMT 1 ^CH2OH
M SBV 1 34 -6.9857 6.1665
S SKP 8
ID FL1AACGS0002
KNApSAcK_ID C00008046
NAME Aureusin
CAS_RN 633-15-8
FORMULA C21H20O11
EXACTMASS 448.100561482
AVERAGEMASS 448.3769
SMILES c(c1O)c(C=c(c(=O)2)oc(c3)c2c(cc(OC(O4)C(O)C(O)C(O)C4CO)3)O)ccc1O
M END
