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 |
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− | -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 |
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− | -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 |
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− | -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 |
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− | -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 |
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− | 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 | ||
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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