Mol:FL5FACGL0057
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 |
− | -2.7098 0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7098 0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.7098 0.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7098 0.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.1535 0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1535 0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.5972 0.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5972 0.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.5972 0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5972 0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.1535 1.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1535 1.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.0409 0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0409 0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.4846 0.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4846 0.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.4846 0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4846 0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.0409 1.2880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0409 1.2880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.0409 -0.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0409 -0.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0715 1.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0715 1.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6385 0.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6385 0.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2055 1.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2055 1.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2055 1.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2055 1.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6385 2.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6385 2.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0715 1.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0715 1.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.1535 -0.6388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1535 -0.6388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9992 2.3219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9992 2.3219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.2047 1.2880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2047 1.2880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.1292 -0.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1292 -0.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6385 2.9245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6385 2.9245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8601 0.2644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 0.8601 0.2644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | 1.3025 -0.3196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.3025 -0.3196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 1.9396 -0.0718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.9396 -0.0718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 2.5955 -0.1477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.5955 -0.1477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 2.1076 0.3816 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.1076 0.3816 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 1.5503 0.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5503 0.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6128 -0.3532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6128 -0.3532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3046 -0.6846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3046 -0.6846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4912 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4912 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.0628 -1.2441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0628 -1.2441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9466 -1.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9466 -1.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5747 -0.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5747 -0.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9466 -1.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9466 -1.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4323 -2.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4323 -2.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4323 -2.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4323 -2.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.8848 -2.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8848 -2.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3373 -2.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3373 -2.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3373 -2.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3373 -2.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.8848 -1.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8848 -1.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7770 -2.9170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7770 -2.9170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4578 0.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4578 0.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5658 1.5302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5658 1.5302 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 |
− | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
− | 19 15 1 0 0 0 0 | + | 19 15 1 0 0 0 0 |
− | 20 1 1 0 0 0 0 | + | 20 1 1 0 0 0 0 |
− | 21 8 1 0 0 0 0 | + | 21 8 1 0 0 0 0 |
− | 16 22 1 0 0 0 0 | + | 16 22 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 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
− | 28 23 1 0 0 0 0 | + | 28 23 1 0 0 0 0 |
− | 24 29 1 0 0 0 0 | + | 24 29 1 0 0 0 0 |
− | 25 30 1 0 0 0 0 | + | 25 30 1 0 0 0 0 |
− | 21 23 1 0 0 0 0 | + | 21 23 1 0 0 0 0 |
− | 29 31 1 0 0 0 0 | + | 29 31 1 0 0 0 0 |
− | 31 32 2 0 0 0 0 | + | 31 32 2 0 0 0 0 |
− | 31 33 1 0 0 0 0 | + | 31 33 1 0 0 0 0 |
− | 26 34 1 0 0 0 0 | + | 26 34 1 0 0 0 0 |
− | 33 35 2 0 0 0 0 | + | 33 35 2 0 0 0 0 |
− | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
− | 36 37 2 0 0 0 0 | + | 36 37 2 0 0 0 0 |
− | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
− | 38 39 2 0 0 0 0 | + | 38 39 2 0 0 0 0 |
− | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
− | 40 41 2 0 0 0 0 | + | 40 41 2 0 0 0 0 |
− | 41 36 1 0 0 0 0 | + | 41 36 1 0 0 0 0 |
− | 39 42 1 0 0 0 0 | + | 39 42 1 0 0 0 0 |
− | 27 43 1 0 0 0 0 | + | 27 43 1 0 0 0 0 |
− | 43 44 1 0 0 0 0 | + | 43 44 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 43 44 | + | M SAL 1 2 43 44 |
− | M SBL 1 1 47 | + | M SBL 1 1 47 |
− | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
− | M SVB 1 47 2.4903 0.3736 | + | M SVB 1 47 2.4903 0.3736 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL5FACGL0057 | + | ID FL5FACGL0057 |
− | KNApSAcK_ID C00005959 | + | KNApSAcK_ID C00005959 |
− | NAME Quercetin 3-(2''-p-coumarylglucoside) | + | NAME Quercetin 3-(2''-p-coumarylglucoside) |
− | CAS_RN 115909-21-2 | + | CAS_RN 115909-21-2 |
− | FORMULA C30H26O14 | + | FORMULA C30H26O14 |
− | EXACTMASS 610.13225554 | + | EXACTMASS 610.13225554 |
− | AVERAGEMASS 610.51904 | + | AVERAGEMASS 610.51904 |
− | SMILES c(c1)c(C(=C3O[C@@H](O4)[C@H](OC(C=Cc(c5)ccc(c5)O)=O)[C@H](O)[C@H](O)C(CO)4)Oc(c2)c(C3=O)c(O)cc(O)2)cc(c1O)O | + | SMILES c(c1)c(C(=C3O[C@@H](O4)[C@H](OC(C=Cc(c5)ccc(c5)O)=O)[C@H](O)[C@H](O)C(CO)4)Oc(c2)c(C3=O)c(O)cc(O)2)cc(c1O)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 -2.7098 0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7098 0.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1535 0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5972 0.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5972 0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1535 1.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4846 0.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4846 0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 1.2880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 -0.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0715 1.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6385 0.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2055 1.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2055 1.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6385 2.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0715 1.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1535 -0.6388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 2.3219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2047 1.2880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 -0.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6385 2.9245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 0.2644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3025 -0.3196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9396 -0.0718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5955 -0.1477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1076 0.3816 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5503 0.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6128 -0.3532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 -0.6846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0628 -1.2441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 -1.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5747 -0.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 -1.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 -2.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 -2.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8848 -2.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 -2.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 -2.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8848 -1.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -2.9170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4578 0.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5658 1.5302 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 3 18 1 0 0 0 0 19 15 1 0 0 0 0 20 1 1 0 0 0 0 21 8 1 0 0 0 0 16 22 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 28 1 0 0 0 0 28 23 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 21 23 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 26 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 36 1 0 0 0 0 39 42 1 0 0 0 0 27 43 1 0 0 0 0 43 44 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 43 44 M SBL 1 1 47 M SMT 1 CH2OH M SVB 1 47 2.4903 0.3736 S SKP 8 ID FL5FACGL0057 KNApSAcK_ID C00005959 NAME Quercetin 3-(2''-p-coumarylglucoside) CAS_RN 115909-21-2 FORMULA C30H26O14 EXACTMASS 610.13225554 AVERAGEMASS 610.51904 SMILES c(c1)c(C(=C3O[C@@H](O4)[C@H](OC(C=Cc(c5)ccc(c5)O)=O)[C@H](O)[C@H](O)C(CO)4)Oc(c2)c(C3=O)c(O)cc(O)2)cc(c1O)O M END