Mol:FL7AAGGL0018
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | + | ||
− | + | ||
− | 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 |
− | -4.4628 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4628 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.4628 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4628 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.9065 0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9065 0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.3502 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3502 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.3502 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3502 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.9065 1.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9065 1.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.7939 0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7939 0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2376 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2376 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2376 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2376 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.7939 1.4317 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -2.7939 1.4317 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
− | -1.6815 1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6815 1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1145 1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1145 1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5476 1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5476 1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5476 2.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5476 2.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1145 2.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1145 2.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6815 2.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6815 2.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -5.0189 1.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.0189 1.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0193 2.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0193 2.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.9065 -0.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9065 -0.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.8215 -0.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8215 -0.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3187 -0.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3187 -0.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5869 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5869 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.0711 -0.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0711 -0.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4479 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4479 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7161 -0.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7161 -0.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2003 -0.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2003 -0.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8168 -0.4098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8168 -0.4098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3420 0.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3420 0.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1233 -0.2764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1233 -0.2764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9975 -0.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9975 -0.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1145 3.0681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1145 3.0681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6017 -1.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6017 -1.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6017 -1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6017 -1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2688 -2.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2688 -2.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1751 -1.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1751 -1.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4845 -2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4845 -2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1906 -2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1906 -2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4954 -3.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4954 -3.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.1050 -3.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1050 -3.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.4098 -2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4098 -2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.1050 -2.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1050 -2.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4954 -2.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4954 -2.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.0189 -2.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0189 -2.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0193 1.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0193 1.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.4095 -1.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4095 -1.4847 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 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
− | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
− | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
− | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
− | 9 11 1 0 0 0 0 | + | 9 11 1 0 0 0 0 |
− | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
− | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
− | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
− | 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 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
− | 1 17 1 0 0 0 0 | + | 1 17 1 0 0 0 0 |
− | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
− | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
− | 20 8 1 0 0 0 0 | + | 20 8 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 20 1 0 0 0 0 | + | 22 20 1 0 0 0 0 |
− | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
− | 15 31 1 0 0 0 0 | + | 15 31 1 0 0 0 0 |
− | 30 32 1 0 0 0 0 | + | 30 32 1 0 0 0 0 |
− | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
− | 33 34 2 0 0 0 0 | + | 33 34 2 0 0 0 0 |
− | 33 35 1 0 0 0 0 | + | 33 35 1 0 0 0 0 |
− | 35 36 2 0 0 0 0 | + | 35 36 2 0 0 0 0 |
− | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
− | 37 38 2 0 0 0 0 | + | 37 38 2 0 0 0 0 |
− | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
− | 39 40 2 0 0 0 0 | + | 39 40 2 0 0 0 0 |
− | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
− | 41 42 2 0 0 0 0 | + | 41 42 2 0 0 0 0 |
− | 42 37 1 0 0 0 0 | + | 42 37 1 0 0 0 0 |
− | 40 43 1 0 0 0 0 | + | 40 43 1 0 0 0 0 |
− | 13 44 1 0 0 0 0 | + | 13 44 1 0 0 0 0 |
− | 41 45 1 0 0 0 0 | + | 41 45 1 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL7AAGGL0018 | + | ID FL7AAGGL0018 |
− | KNApSAcK_ID C00006879 | + | KNApSAcK_ID C00006879 |
− | NAME Delphinidin 3-caffeylglucoside | + | NAME Delphinidin 3-caffeylglucoside |
− | CAS_RN - | + | CAS_RN - |
− | FORMULA C30H27O15 | + | FORMULA C30H27O15 |
− | EXACTMASS 627.134995194 | + | EXACTMASS 627.134995194 |
− | AVERAGEMASS 627.52638 | + | AVERAGEMASS 627.52638 |
− | SMILES c(c1)(c(c(cc1c([o+1]5)c(cc(c45)c(cc(c4)O)O)OC(C(O)2)OC(COC(=O)C=Cc(c3)ccc(O)c3O)C(C2O)O)O)O)O | + | SMILES c(c1)(c(c(cc1c([o+1]5)c(cc(c45)c(cc(c4)O)O)OC(C(O)2)OC(COC(=O)C=Cc(c3)ccc(O)c3O)C(C2O)O)O)O)O |
M END | M END | ||
− |
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 -4.4628 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4628 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9065 0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3502 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3502 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9065 1.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 1.4317 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -1.6815 1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 2.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 2.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 2.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0189 1.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0193 2.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9065 -0.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 -0.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 -0.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5869 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 -0.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4479 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 -0.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2003 -0.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 -0.4098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 0.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1233 -0.2764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9975 -0.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 3.0681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 -1.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 -1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2688 -2.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 -1.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4845 -2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1906 -2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4954 -3.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 -3.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4098 -2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 -2.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4954 -2.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0189 -2.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0193 1.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 -1.4847 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 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 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 11 1 0 0 0 0 1 17 1 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 20 8 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 20 1 0 0 0 0 24 30 1 0 0 0 0 15 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 37 1 0 0 0 0 40 43 1 0 0 0 0 13 44 1 0 0 0 0 41 45 1 0 0 0 0 S SKP 8 ID FL7AAGGL0018 KNApSAcK_ID C00006879 NAME Delphinidin 3-caffeylglucoside CAS_RN - FORMULA C30H27O15 EXACTMASS 627.134995194 AVERAGEMASS 627.52638 SMILES c(c1)(c(c(cc1c([o+1]5)c(cc(c45)c(cc(c4)O)O)OC(C(O)2)OC(COC(=O)C=Cc(c3)ccc(O)c3O)C(C2O)O)O)O)O M END