Mol:FL3FCACS0012
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 41 45 0 0 0 0 0 0 0 0999 V2000 | + | 41 45 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.4614 0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4614 0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4614 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4614 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2472 -0.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2472 -0.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9558 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9558 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9558 0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9558 0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2472 0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2472 0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6644 -0.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6644 -0.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3730 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3730 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3730 0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3730 0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6644 0.8429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6644 0.8429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6644 -1.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6644 -1.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2472 -1.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2472 -1.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2389 0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2389 0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9856 0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9856 0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.7323 0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.7323 0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.7323 1.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.7323 1.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9856 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9856 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2389 1.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2389 1.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.4786 2.2671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4786 2.2671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5076 -0.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5076 -0.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8509 -0.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8509 -0.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1941 -0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1941 -0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3008 -0.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3008 -0.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9313 -0.1109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9313 -0.1109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6407 -0.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6407 -0.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3310 0.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3310 0.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5427 -0.9413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5427 -0.9413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5511 -1.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5511 -1.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.7422 -1.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.7422 -1.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0854 -2.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0854 -2.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4286 -1.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4286 -1.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5353 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5353 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1659 -1.3743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1659 -1.3743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8752 -1.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8752 -1.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.3341 -1.7878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.3341 -1.7878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.8611 -2.2859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.8611 -2.2859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7032 -2.3249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7032 -2.3249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.5261 -1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5261 -1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.4786 -0.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.4786 -0.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9165 1.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9165 1.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5535 2.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5535 2.3249 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 |
| − | 3 12 1 0 0 0 0 | + | 3 12 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 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 2 0 0 0 0 | + | 17 18 2 0 0 0 0 |
| − | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
| − | 9 13 1 0 0 0 0 | + | 9 13 1 0 0 0 0 |
| − | 16 19 1 0 0 0 0 | + | 16 19 1 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 |
| − | 2 23 1 0 0 0 0 | + | 2 23 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 29 30 1 1 0 0 0 | + | 29 30 1 1 0 0 0 |
| − | 30 31 1 1 0 0 0 | + | 30 31 1 1 0 0 0 |
| − | 32 31 1 1 0 0 0 | + | 32 31 1 1 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 34 29 1 0 0 0 0 | + | 34 29 1 0 0 0 0 |
| − | 29 35 1 0 0 0 0 | + | 29 35 1 0 0 0 0 |
| − | 30 36 1 0 0 0 0 | + | 30 36 1 0 0 0 0 |
| − | 31 37 1 0 0 0 0 | + | 31 37 1 0 0 0 0 |
| − | 32 28 1 0 0 0 0 | + | 32 28 1 0 0 0 0 |
| − | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
| − | 34 38 1 0 0 0 0 | + | 34 38 1 0 0 0 0 |
| − | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
| − | 1 40 1 0 0 0 0 | + | 1 40 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 38 39 | + | M SAL 1 2 38 39 |
| − | M SBL 1 1 43 | + | M SBL 1 1 43 |
| − | M SMT 1 ^ CH2OH | + | M SMT 1 ^ CH2OH |
| − | M SBV 1 43 0.6509 -0.5405 | + | M SBV 1 43 0.6509 -0.5405 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 40 41 | + | M SAL 2 2 40 41 |
| − | M SBL 2 1 45 | + | M SBL 2 1 45 |
| − | M SMT 2 ^ OCH3 | + | M SMT 2 ^ OCH3 |
| − | M SBV 2 45 0.4551 -0.7881 | + | M SBV 2 45 0.4551 -0.7881 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FCACS0012 | + | ID FL3FCACS0012 |
| − | FORMULA C27H30O14 | + | FORMULA C27H30O14 |
| − | EXACTMASS 578.163555668 | + | EXACTMASS 578.163555668 |
| − | AVERAGEMASS 578.5187000000001 | + | AVERAGEMASS 578.5187000000001 |
| − | SMILES c(c3)(OC)c(C(C(OC(O5)C(O)C(O)C(C5CO)O)4)OCC(C4O)O)c(c(c23)C(C=C(O2)c(c1)ccc(c1)O)=O)O | + | SMILES c(c3)(OC)c(C(C(OC(O5)C(O)C(O)C(C5CO)O)4)OCC(C4O)O)c(c(c23)C(C=C(O2)c(c1)ccc(c1)O)=O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
41 45 0 0 0 0 0 0 0 0999 V2000
-0.4614 0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4614 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2472 -0.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9558 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9558 0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2472 0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6644 -0.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3730 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3730 0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6644 0.8429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6644 -1.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2472 -1.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2389 0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9856 0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7323 0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7323 1.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9856 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2389 1.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4786 2.2671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5076 -0.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8509 -0.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1941 -0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3008 -0.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9313 -0.1109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6407 -0.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3310 0.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5427 -0.9413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5511 -1.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7422 -1.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0854 -2.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4286 -1.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5353 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1659 -1.3743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8752 -1.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3341 -1.7878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8611 -2.2859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7032 -2.3249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5261 -1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4786 -0.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9165 1.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5535 2.3249 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
3 12 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 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
9 13 1 0 0 0 0
16 19 1 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
2 23 1 0 0 0 0
22 28 1 0 0 0 0
29 30 1 1 0 0 0
30 31 1 1 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 29 1 0 0 0 0
29 35 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 28 1 0 0 0 0
38 39 1 0 0 0 0
34 38 1 0 0 0 0
40 41 1 0 0 0 0
1 40 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 38 39
M SBL 1 1 43
M SMT 1 ^ CH2OH
M SBV 1 43 0.6509 -0.5405
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 40 41
M SBL 2 1 45
M SMT 2 ^ OCH3
M SBV 2 45 0.4551 -0.7881
S SKP 5
ID FL3FCACS0012
FORMULA C27H30O14
EXACTMASS 578.163555668
AVERAGEMASS 578.5187000000001
SMILES c(c3)(OC)c(C(C(OC(O5)C(O)C(O)C(C5CO)O)4)OCC(C4O)O)c(c(c23)C(C=C(O2)c(c1)ccc(c1)O)=O)O
M END
