Mol:FL5FABGL0002
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 |
− | -1.0923 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0923 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.0923 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0923 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5360 -0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5360 -0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0203 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0203 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0203 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0203 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5360 0.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5360 0.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5766 -0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5766 -0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1329 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1329 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1329 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1329 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5766 0.4531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5766 0.4531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5766 -1.3324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5766 -1.3324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6890 0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6890 0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2560 0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2560 0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8229 0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8229 0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8229 1.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8229 1.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2560 1.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2560 1.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6890 1.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6890 1.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6484 0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6484 0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.5663 -0.9438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5663 -0.9438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5360 -1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5360 -1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8095 -0.4979 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.8095 -0.4979 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 2.5087 -1.0189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.5087 -1.0189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 3.0872 -0.8536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0872 -0.8536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6692 -1.0189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.6692 -1.0189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 3.9701 -0.4979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.9701 -0.4979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 3.3915 -0.6632 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 3.3915 -0.6632 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 2.2509 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2509 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4330 -0.1886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4330 -0.1886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.4041 -0.7485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4041 -0.7485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.3717 0.4207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -4.3717 0.4207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -3.8561 -0.2599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.8561 -0.2599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -3.1136 0.0288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.1136 0.0288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.3971 0.0366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.3971 0.0366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.9177 0.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9177 0.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.5673 0.2145 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.5673 0.2145 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -4.7913 0.4574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.7913 0.4574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.6599 -0.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.6599 -0.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.6881 -0.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6881 -0.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4569 1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4569 1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.1713 1.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1713 1.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.8688 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8688 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.8688 -2.1362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8688 -2.1362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.7676 1.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7676 1.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.7228 1.3925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.7228 1.3925 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 |
− | 8 19 1 0 0 0 0 | + | 8 19 1 0 0 0 0 |
− | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
− | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
− | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
− | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
− | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
− | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
− | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
− | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
− | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
− | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
− | 22 19 1 0 0 0 0 | + | 22 19 1 0 0 0 0 |
− | 30 31 1 1 0 0 0 | + | 30 31 1 1 0 0 0 |
− | 31 32 1 1 0 0 0 | + | 31 32 1 1 0 0 0 |
− | 33 32 1 1 0 0 0 | + | 33 32 1 1 0 0 0 |
− | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
− | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
− | 35 30 1 0 0 0 0 | + | 35 30 1 0 0 0 0 |
− | 30 36 1 0 0 0 0 | + | 30 36 1 0 0 0 0 |
− | 31 37 1 0 0 0 0 | + | 31 37 1 0 0 0 0 |
− | 32 38 1 0 0 0 0 | + | 32 38 1 0 0 0 0 |
− | 33 18 1 0 0 0 0 | + | 33 18 1 0 0 0 0 |
− | 15 39 1 0 0 0 0 | + | 15 39 1 0 0 0 0 |
− | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
− | 24 41 1 0 0 0 0 | + | 24 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 |
− | 43 44 1 0 0 0 0 | + | 43 44 1 0 0 0 0 |
− | M STY 1 3 SUP | + | M STY 1 3 SUP |
− | M SLB 1 3 3 | + | M SLB 1 3 3 |
− | M SAL 3 2 43 44 | + | M SAL 3 2 43 44 |
− | M SBL 3 1 47 | + | M SBL 3 1 47 |
− | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
− | M SVB 3 47 -3.7676 1.0967 | + | M SVB 3 47 -3.7676 1.0967 |
− | M STY 1 2 SUP | + | M STY 1 2 SUP |
− | M SLB 1 2 2 | + | M SLB 1 2 2 |
− | M SAL 2 2 41 42 | + | M SAL 2 2 41 42 |
− | M SBL 2 1 45 | + | M SBL 2 1 45 |
− | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
− | M SVB 2 45 4.0222 -0.9922 | + | M SVB 2 45 4.0222 -0.9922 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 2 39 40 | + | M SAL 1 2 39 40 |
− | M SBL 1 1 43 | + | M SBL 1 1 43 |
− | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
− | M SVB 1 43 3.4569 1.4737 | + | M SVB 1 43 3.4569 1.4737 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL5FABGL0002 | + | ID FL5FABGL0002 |
− | KNApSAcK_ID C00005291 | + | KNApSAcK_ID C00005291 |
− | NAME Kaempferide 3,7-diglucoside | + | NAME Kaempferide 3,7-diglucoside |
− | CAS_RN 89764-19-2 | + | CAS_RN 89764-19-2 |
− | FORMULA C28H32O16 | + | FORMULA C28H32O16 |
− | EXACTMASS 624.1690349759999 | + | EXACTMASS 624.1690349759999 |
− | AVERAGEMASS 624.54408 | + | AVERAGEMASS 624.54408 |
− | SMILES Oc(c4)c(C2=O)c(cc4O[C@H](O5)[C@@H](O)[C@@H](O)[C@@H](O)C(CO)5)OC(=C(O[C@H](O3)C(C(O)[C@H]([C@H]3CO)O)O)2)c(c1)ccc(c1)OC | + | SMILES Oc(c4)c(C2=O)c(cc4O[C@H](O5)[C@@H](O)[C@@H](O)[C@@H](O)C(CO)5)OC(=C(O[C@H](O3)C(C(O)[C@H]([C@H]3CO)O)O)2)c(c1)ccc(c1)OC |
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 -1.0923 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0923 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 -0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 0.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5766 -0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1329 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1329 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5766 0.4531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5766 -1.3324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2560 0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8229 0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8229 1.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2560 1.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 1.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6484 0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5663 -0.9438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 -1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8095 -0.4979 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5087 -1.0189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0872 -0.8536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6692 -1.0189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9701 -0.4979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3915 -0.6632 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2509 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4330 -0.1886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4041 -0.7485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3717 0.4207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8561 -0.2599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1136 0.0288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3971 0.0366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9177 0.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5673 0.2145 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.7913 0.4574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6599 -0.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6881 -0.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1713 1.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8688 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8688 -2.1362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7676 1.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7228 1.3925 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 8 19 1 0 0 0 0 3 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 22 19 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 1 0 0 0 33 32 1 1 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 30 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 33 18 1 0 0 0 0 15 39 1 0 0 0 0 39 40 1 0 0 0 0 24 41 1 0 0 0 0 41 42 1 0 0 0 0 35 43 1 0 0 0 0 43 44 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 43 44 M SBL 3 1 47 M SMT 3 CH2OH M SVB 3 47 -3.7676 1.0967 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 41 42 M SBL 2 1 45 M SMT 2 CH2OH M SVB 2 45 4.0222 -0.9922 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 39 40 M SBL 1 1 43 M SMT 1 OCH3 M SVB 1 43 3.4569 1.4737 S SKP 8 ID FL5FABGL0002 KNApSAcK_ID C00005291 NAME Kaempferide 3,7-diglucoside CAS_RN 89764-19-2 FORMULA C28H32O16 EXACTMASS 624.1690349759999 AVERAGEMASS 624.54408 SMILES Oc(c4)c(C2=O)c(cc4O[C@H](O5)[C@@H](O)[C@@H](O)[C@@H](O)C(CO)5)OC(=C(O[C@H](O3)C(C(O)[C@H]([C@H]3CO)O)O)2)c(c1)ccc(c1)OC M END