Mol:FL5FAAGA0031
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 44 48 0 0 0 0 0 0 0 0999 V2000 | + | 44 48 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.6464 1.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6464 1.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6464 0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6464 0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9317 0.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9317 0.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2170 0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2170 0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2170 1.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2170 1.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9317 1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9317 1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5022 0.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5022 0.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7875 0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7875 0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7875 1.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7875 1.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5022 1.7600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5022 1.7600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5022 -0.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5022 -0.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0731 1.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0731 1.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6554 1.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6554 1.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3837 1.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3837 1.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3837 2.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3837 2.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6554 3.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6554 3.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0731 2.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0731 2.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.3608 1.7599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3608 1.7599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1119 3.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1119 3.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2812 0.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2812 0.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9317 -0.7155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9317 -0.7155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0559 0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0559 0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7184 -0.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7184 -0.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3675 0.0965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3675 0.0965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0207 -0.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0207 -0.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3585 0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3585 0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7092 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7092 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4289 0.3276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4289 0.3276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9573 0.7512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9573 0.7512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3358 1.1991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3358 1.1991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7650 -0.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7650 -0.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7480 -0.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7480 -0.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2082 -1.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2082 -1.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8709 -1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8709 -1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5103 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5103 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0456 -0.8372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0456 -0.8372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3686 -1.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3686 -1.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7920 -0.4266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7920 -0.4266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4908 -1.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4908 -1.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7455 -1.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7455 -1.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0225 -0.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0225 -0.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6370 -2.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6370 -2.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3608 -2.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3608 -2.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6370 -3.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6370 -3.0215 0.0000 O 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 |
| − | 9 12 1 0 0 0 0 | + | 9 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 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
| − | 8 20 1 0 0 0 0 | + | 8 20 1 0 0 0 0 |
| − | 3 21 1 0 0 0 0 | + | 3 21 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 26 25 1 1 0 0 0 | + | 26 25 1 1 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 27 29 1 0 0 0 0 | + | 27 29 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
| − | 25 31 1 0 0 0 0 | + | 25 31 1 0 0 0 0 |
| − | 32 33 1 1 0 0 0 | + | 32 33 1 1 0 0 0 |
| − | 33 34 1 1 0 0 0 | + | 33 34 1 1 0 0 0 |
| − | 35 34 1 1 0 0 0 | + | 35 34 1 1 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | 37 32 1 0 0 0 0 | + | 37 32 1 0 0 0 0 |
| − | 32 38 1 0 0 0 0 | + | 32 38 1 0 0 0 0 |
| − | 33 39 1 0 0 0 0 | + | 33 39 1 0 0 0 0 |
| − | 34 40 1 0 0 0 0 | + | 34 40 1 0 0 0 0 |
| − | 35 41 1 0 0 0 0 | + | 35 41 1 0 0 0 0 |
| − | 41 31 1 0 0 0 0 | + | 41 31 1 0 0 0 0 |
| − | 23 20 1 0 0 0 0 | + | 23 20 1 0 0 0 0 |
| − | 40 42 1 0 0 0 0 | + | 40 42 1 0 0 0 0 |
| − | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
| − | 42 44 2 0 0 0 0 | + | 42 44 2 0 0 0 0 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL5FAAGA0031 | + | ID FL5FAAGA0031 |
| − | FORMULA C28H30O16 | + | FORMULA C28H30O16 |
| − | EXACTMASS 622.153384912 | + | EXACTMASS 622.153384912 |
| − | AVERAGEMASS 622.5282 | + | AVERAGEMASS 622.5282 |
| − | SMILES C(C(O)1)(O)COC(OCC(O2)C(O)C(C(O)C2OC(=C4c(c5)ccc(O)c5)C(c(c(O4)3)c(cc(O)c3)O)=O)O)C1OC(C)=O | + | SMILES C(C(O)1)(O)COC(OCC(O2)C(O)C(C(O)C2OC(=C4c(c5)ccc(O)c5)C(c(c(O4)3)c(cc(O)c3)O)=O)O)C1OC(C)=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-3.6464 1.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6464 0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9317 0.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2170 0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2170 1.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9317 1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5022 0.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7875 0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7875 1.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5022 1.7600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5022 -0.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0731 1.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6554 1.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3837 1.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3837 2.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6554 3.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0731 2.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3608 1.7599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1119 3.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2812 0.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9317 -0.7155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0559 0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7184 -0.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3675 0.0965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0207 -0.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3585 0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7092 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4289 0.3276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9573 0.7512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3358 1.1991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7650 -0.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7480 -0.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2082 -1.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8709 -1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5103 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0456 -0.8372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3686 -1.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7920 -0.4266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4908 -1.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7455 -1.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0225 -0.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6370 -2.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3608 -2.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6370 -3.0215 0.0000 O 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
9 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
1 18 1 0 0 0 0
15 19 1 0 0 0 0
8 20 1 0 0 0 0
3 21 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
25 31 1 0 0 0 0
32 33 1 1 0 0 0
33 34 1 1 0 0 0
35 34 1 1 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 32 1 0 0 0 0
32 38 1 0 0 0 0
33 39 1 0 0 0 0
34 40 1 0 0 0 0
35 41 1 0 0 0 0
41 31 1 0 0 0 0
23 20 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 2 0 0 0 0
S SKP 5
ID FL5FAAGA0031
FORMULA C28H30O16
EXACTMASS 622.153384912
AVERAGEMASS 622.5282
SMILES C(C(O)1)(O)COC(OCC(O2)C(O)C(C(O)C2OC(=C4c(c5)ccc(O)c5)C(c(c(O4)3)c(cc(O)c3)O)=O)O)C1OC(C)=O
M END
