Mol:FL5FFAGS0027
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 45 49 0 0 0 0 0 0 0 0999 V2000 | + | 45 49 0 0 0 0 0 0 0 0999 V2000 |
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− | -1.6430 1.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6430 1.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | -1.9129 2.4092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9129 2.4092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.9235 1.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9235 1.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.4982 1.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4982 1.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.7568 0.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7568 0.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.3582 1.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3582 1.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.2413 0.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2413 0.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | -2.7705 0.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7705 0.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.8873 0.8685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8873 0.8685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.7061 0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7061 0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.6337 1.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6337 1.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.9760 2.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9760 2.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.9865 1.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.9865 1.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.5613 1.0680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5613 1.0680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 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 10 1 0 0 0 0 | + | 16 10 1 0 0 0 0 |
− | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
− | 11 17 2 0 0 0 0 | + | 11 17 2 0 0 0 0 |
− | 12 19 1 0 0 0 0 | + | 12 19 1 0 0 0 0 |
− | 5 20 1 0 0 0 0 | + | 5 20 1 0 0 0 0 |
− | 16 21 1 0 0 0 0 | + | 16 21 1 0 0 0 0 |
− | 13 22 1 0 0 0 0 | + | 13 22 1 0 0 0 0 |
− | 18 23 1 0 0 0 0 | + | 18 23 1 0 0 0 0 |
− | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
− | 25 26 1 1 0 0 0 | + | 25 26 1 1 0 0 0 |
− | 27 26 1 1 0 0 0 | + | 27 26 1 1 0 0 0 |
− | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
− | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
− | 29 24 1 0 0 0 0 | + | 29 24 1 0 0 0 0 |
− | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
− | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
− | 24 32 1 0 0 0 0 | + | 24 32 1 0 0 0 0 |
− | 25 33 1 0 0 0 0 | + | 25 33 1 0 0 0 0 |
− | 26 34 1 0 0 0 0 | + | 26 34 1 0 0 0 0 |
− | 35 36 1 1 0 0 0 | + | 35 36 1 1 0 0 0 |
− | 36 37 1 1 0 0 0 | + | 36 37 1 1 0 0 0 |
− | 38 37 1 1 0 0 0 | + | 38 37 1 1 0 0 0 |
− | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
− | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
− | 40 35 1 0 0 0 0 | + | 40 35 1 0 0 0 0 |
− | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
− | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
− | 35 43 1 0 0 0 0 | + | 35 43 1 0 0 0 0 |
− | 36 44 1 0 0 0 0 | + | 36 44 1 0 0 0 0 |
− | 37 45 1 0 0 0 0 | + | 37 45 1 0 0 0 0 |
− | 38 34 1 0 0 0 0 | + | 38 34 1 0 0 0 0 |
− | 22 27 1 0 0 0 0 | + | 22 27 1 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL5FFAGS0027 | + | ID FL5FFAGS0027 |
− | KNApSAcK_ID C00013830 | + | KNApSAcK_ID C00013830 |
− | NAME Herbacetin 7-methyl ether 8-sophoroside | + | NAME Herbacetin 7-methyl ether 8-sophoroside |
− | CAS_RN - | + | CAS_RN - |
− | FORMULA C28H32O17 | + | FORMULA C28H32O17 |
− | EXACTMASS 640.163949598 | + | EXACTMASS 640.163949598 |
− | AVERAGEMASS 640.54348 | + | AVERAGEMASS 640.54348 |
− | SMILES c(O2)(c1OC(C(OC(O5)C(O)C(C(C5CO)O)O)4)OC(CO)C(O)C4O)c(C(=O)C(O)=C2c(c3)ccc(O)c3)c(O)cc1OC | + | SMILES c(O2)(c1OC(C(OC(O5)C(O)C(C(C5CO)O)O)4)OC(CO)C(O)C4O)c(C(=O)C(O)=C2c(c3)ccc(O)c3)c(O)cc1OC |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 45 49 0 0 0 0 0 0 0 0999 V2000 2.9569 0.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9569 -0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6713 -0.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3858 -0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3858 0.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6713 1.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 -0.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5279 -0.0409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 -0.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 -1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5279 -1.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 -1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 -0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6155 -0.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6155 -1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 -1.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5279 -2.4092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3299 -0.0409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 -1.6655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9865 1.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 -2.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 0.6132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9688 -0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2951 1.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1782 1.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3594 0.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7074 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8242 1.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 1.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5706 1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9129 2.4092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9235 1.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 1.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 0.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3582 1.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2413 0.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4225 0.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7705 0.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8873 0.8685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7061 0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6337 1.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9760 2.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9865 1.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5613 1.0680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8198 0.0274 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 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 7 2 0 0 0 0 9 13 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 10 1 0 0 0 0 14 18 1 0 0 0 0 11 17 2 0 0 0 0 12 19 1 0 0 0 0 5 20 1 0 0 0 0 16 21 1 0 0 0 0 13 22 1 0 0 0 0 18 23 1 0 0 0 0 24 25 1 1 0 0 0 25 26 1 1 0 0 0 27 26 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 24 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 35 36 1 1 0 0 0 36 37 1 1 0 0 0 38 37 1 1 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 35 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 37 45 1 0 0 0 0 38 34 1 0 0 0 0 22 27 1 0 0 0 0 S SKP 8 ID FL5FFAGS0027 KNApSAcK_ID C00013830 NAME Herbacetin 7-methyl ether 8-sophoroside CAS_RN - FORMULA C28H32O17 EXACTMASS 640.163949598 AVERAGEMASS 640.54348 SMILES c(O2)(c1OC(C(OC(O5)C(O)C(C(C5CO)O)O)4)OC(CO)C(O)C4O)c(C(=O)C(O)=C2c(c3)ccc(O)c3)c(O)cc1OC M END