Mol:FL1C1AGS0004
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | + | ||
− | + | ||
− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 39 42 0 0 0 0 0 0 0 0999 V2000 | + | 39 42 0 0 0 0 0 0 0 0999 V2000 |
− | -4.1497 -0.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1497 -0.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.1497 -1.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1497 -1.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.4352 -1.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4352 -1.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.7207 -1.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7207 -1.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.7207 -0.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7207 -0.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.4352 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4352 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.0066 -1.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0066 -1.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.2941 -1.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2941 -1.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5830 -1.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5830 -1.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.1266 -1.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1266 -1.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8209 -1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8209 -1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.5152 -1.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5152 -1.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.5152 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5152 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8209 -0.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8209 -0.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.1266 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1266 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.0066 -2.8145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0066 -2.8145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2453 -0.3394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2453 -0.3394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.4352 -2.8164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4352 -2.8164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.8640 -0.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.8640 -0.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4302 0.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4302 0.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1799 0.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1799 0.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7331 1.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7331 1.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6777 1.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6777 1.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9281 2.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9281 2.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3750 1.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3750 1.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7220 2.8164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7220 2.8164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3257 2.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3257 2.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5555 0.8206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5555 0.8206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5430 0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5430 0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5430 1.4017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5430 1.4017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.2483 1.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2483 1.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.8640 1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8640 1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8297 1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8297 1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.2483 0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2483 0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.8476 1.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8476 1.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5324 1.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5324 1.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.0106 0.6306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0106 0.6306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.2483 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2483 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6053 0.1370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6053 0.1370 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 |
− | 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 11 2 0 0 0 0 | + | 10 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 10 1 0 0 0 0 | + | 15 10 1 0 0 0 0 |
− | 7 16 2 0 0 0 0 | + | 7 16 2 0 0 0 0 |
− | 17 13 1 0 0 0 0 | + | 17 13 1 0 0 0 0 |
− | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
− | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
− | 21 20 1 1 0 0 0 | + | 21 20 1 1 0 0 0 |
− | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
− | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
− | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
− | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
− | 25 20 1 1 0 0 0 | + | 25 20 1 1 0 0 0 |
− | 24 26 1 0 0 0 0 | + | 24 26 1 0 0 0 0 |
− | 23 27 1 0 0 0 0 | + | 23 27 1 0 0 0 0 |
− | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
− | 21 17 1 0 0 0 0 | + | 21 17 1 0 0 0 0 |
− | 34 29 1 1 0 0 0 | + | 34 29 1 1 0 0 0 |
− | 33 29 1 1 0 0 0 | + | 33 29 1 1 0 0 0 |
− | 32 34 1 1 0 0 0 | + | 32 34 1 1 0 0 0 |
− | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
− | 34 31 1 0 0 0 0 | + | 34 31 1 0 0 0 0 |
− | 35 32 1 0 0 0 0 | + | 35 32 1 0 0 0 0 |
− | 33 35 1 0 0 0 0 | + | 33 35 1 0 0 0 0 |
− | 28 33 1 0 0 0 0 | + | 28 33 1 0 0 0 0 |
− | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
− | 25 36 1 0 0 0 0 | + | 25 36 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 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 2 36 37 | + | M SAL 1 2 36 37 |
− | M SBL 1 1 40 | + | M SBL 1 1 40 |
− | M SMT 1 ^ CH2OH | + | M SMT 1 ^ CH2OH |
− | M SBV 1 40 0.8426 -0.2258 | + | M SBV 1 40 0.8426 -0.2258 |
− | M STY 1 2 SUP | + | M STY 1 2 SUP |
− | M SLB 1 2 2 | + | M SLB 1 2 2 |
− | M SAL 2 2 38 39 | + | M SAL 2 2 38 39 |
− | M SBL 2 1 42 | + | M SBL 2 1 42 |
− | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
− | M SBV 2 42 0.0000 0.4279 | + | M SBV 2 42 0.0000 0.4279 |
− | S SKP 5 | + | S SKP 5 |
− | ID FL1C1AGS0004 | + | ID FL1C1AGS0004 |
− | FORMULA C26H30O13 | + | FORMULA C26H30O13 |
− | EXACTMASS 550.168641046 | + | EXACTMASS 550.168641046 |
− | AVERAGEMASS 550.5086 | + | AVERAGEMASS 550.5086 |
− | SMILES c(c4)(ccc(c4)C=CC(c(c3)c(cc(O)c3)O)=O)OC(C(OC(O2)C(O)C(O)(C2)CO)1)OC(C(O)C(O)1)CO | + | SMILES c(c4)(ccc(c4)C=CC(c(c3)c(cc(O)c3)O)=O)OC(C(OC(O2)C(O)C(O)(C2)CO)1)OC(C(O)C(O)1)CO |
M END | M END | ||
− |
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 39 42 0 0 0 0 0 0 0 0999 V2000 -4.1497 -0.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1497 -1.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4352 -1.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 -1.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 -0.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4352 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 -1.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2941 -1.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 -1.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1266 -1.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 -1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 -1.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 -0.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1266 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 -2.8145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2453 -0.3394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4352 -2.8164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8640 -0.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 0.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1799 0.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7331 1.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6777 1.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 2.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 1.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 2.8164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3257 2.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5555 0.8206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 1.4017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2483 1.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8640 1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2483 0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8476 1.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 1.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0106 0.6306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2483 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6053 0.1370 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 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 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 10 1 0 0 0 0 7 16 2 0 0 0 0 17 13 1 0 0 0 0 3 18 1 0 0 0 0 1 19 1 0 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 25 20 1 1 0 0 0 24 26 1 0 0 0 0 23 27 1 0 0 0 0 22 28 1 0 0 0 0 21 17 1 0 0 0 0 34 29 1 1 0 0 0 33 29 1 1 0 0 0 32 34 1 1 0 0 0 29 30 1 0 0 0 0 34 31 1 0 0 0 0 35 32 1 0 0 0 0 33 35 1 0 0 0 0 28 33 1 0 0 0 0 36 37 1 0 0 0 0 25 36 1 0 0 0 0 38 39 1 0 0 0 0 34 38 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 36 37 M SBL 1 1 40 M SMT 1 ^ CH2OH M SBV 1 40 0.8426 -0.2258 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 38 39 M SBL 2 1 42 M SMT 2 CH2OH M SBV 2 42 0.0000 0.4279 S SKP 5 ID FL1C1AGS0004 FORMULA C26H30O13 EXACTMASS 550.168641046 AVERAGEMASS 550.5086 SMILES c(c4)(ccc(c4)C=CC(c(c3)c(cc(O)c3)O)=O)OC(C(OC(O2)C(O)C(O)(C2)CO)1)OC(C(O)C(O)1)CO M END