Mol:FL5FADGS0017
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 |
− | -0.4856 -4.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4856 -4.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0065 -4.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0065 -4.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6101 -4.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6101 -4.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7217 -4.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7217 -4.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2296 -3.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2296 -3.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3741 -3.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3741 -3.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3253 -3.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3253 -3.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4368 -3.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4368 -3.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9447 -2.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9447 -2.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3411 -2.9767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3411 -2.9767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7089 -4.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7089 -4.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0543 -1.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0543 -1.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6695 -1.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6695 -1.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7831 -1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7831 -1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2816 -0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2816 -0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6664 -0.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6664 -0.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5527 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5527 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1020 -5.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1020 -5.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9244 0.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9244 0.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.2066 -4.7241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2066 -4.7241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0623 -3.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0623 -3.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6110 1.6386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 2.6110 1.6386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | 2.9201 2.1740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.9201 2.1740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 2.3257 2.0041 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.3257 2.0041 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 1.7276 2.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7276 2.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4184 1.6386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.4184 1.6386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 2.0129 1.8084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.0129 1.8084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 2.0129 2.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0129 2.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1403 1.6849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1403 1.6849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.3290 2.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3290 2.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6308 2.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6308 2.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1446 0.9594 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.1446 0.9594 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 1.8438 0.4383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.8438 0.4383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 2.4223 0.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4223 0.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.0043 0.4383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.0043 0.4383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 3.3052 0.9594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.3052 0.9594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 2.7266 0.7941 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.7266 0.7941 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 1.5859 0.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5859 0.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9648 1.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9648 1.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7392 0.7088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7392 0.7088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.2039 0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2039 0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.2039 -0.6790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2039 -0.6790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4073 -0.2818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4073 -0.2818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0036 0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0036 0.6331 0.0000 C 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 |
− | 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 |
− | 4 3 1 0 0 0 0 | + | 4 3 1 0 0 0 0 |
− | 1 20 1 0 0 0 0 | + | 1 20 1 0 0 0 0 |
− | 21 8 1 0 0 0 0 | + | 21 8 1 0 0 0 0 |
− | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
− | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
− | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
− | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
− | 26 27 1 1 0 0 0 | + | 26 27 1 1 0 0 0 |
− | 27 22 1 1 0 0 0 | + | 27 22 1 1 0 0 0 |
− | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
− | 22 29 1 0 0 0 0 | + | 22 29 1 0 0 0 0 |
− | 23 30 1 0 0 0 0 | + | 23 30 1 0 0 0 0 |
− | 24 31 1 0 0 0 0 | + | 24 31 1 0 0 0 0 |
− | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
− | 33 34 1 1 0 0 0 | + | 33 34 1 1 0 0 0 |
− | 34 35 1 1 0 0 0 | + | 34 35 1 1 0 0 0 |
− | 36 35 1 1 0 0 0 | + | 36 35 1 1 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 |
− | 37 39 1 0 0 0 0 | + | 37 39 1 0 0 0 0 |
− | 36 40 1 0 0 0 0 | + | 36 40 1 0 0 0 0 |
− | 33 19 1 0 0 0 0 | + | 33 19 1 0 0 0 0 |
− | 38 26 1 0 0 0 0 | + | 38 26 1 0 0 0 0 |
− | 35 41 1 0 0 0 0 | + | 35 41 1 0 0 0 0 |
− | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
− | 16 43 1 0 0 0 0 | + | 16 43 1 0 0 0 0 |
− | 43 44 1 0 0 0 0 | + | 43 44 1 0 0 0 0 |
− | 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 3.3572 0.465 | + | M SVB 2 45 3.3572 0.465 |
− | 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 OCH3 | + | M SMT 1 OCH3 |
− | M SVB 1 47 0.3688 1.0759 | + | M SVB 1 47 0.3688 1.0759 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL5FADGS0017 | + | ID FL5FADGS0017 |
− | KNApSAcK_ID C00005564 | + | KNApSAcK_ID C00005564 |
− | NAME Isorhamnetin 4'-neohesperidoside;Crosatoside A;Quercetin 3'-methyl ether 4'-rhamnosyl-(1->2)-glucoside | + | NAME Isorhamnetin 4'-neohesperidoside;Crosatoside A;Quercetin 3'-methyl ether 4'-rhamnosyl-(1->2)-glucoside |
− | CAS_RN 139742-27-1 | + | CAS_RN 139742-27-1 |
− | FORMULA C28H32O16 | + | FORMULA C28H32O16 |
− | EXACTMASS 624.1690349759999 | + | EXACTMASS 624.1690349759999 |
− | AVERAGEMASS 624.54408 | + | AVERAGEMASS 624.54408 |
− | SMILES [C@H](OC([C@H](Oc(c3)c(OC)cc(C(O5)=C(C(=O)c(c54)c(cc(c4)O)O)O)c3)2)C(O)[C@@H](O)[C@H](O2)CO)([C@H]1O)OC(C)[C@H]([C@H]1O)O | + | SMILES [C@H](OC([C@H](Oc(c3)c(OC)cc(C(O5)=C(C(=O)c(c54)c(cc(c4)O)O)O)c3)2)C(O)[C@@H](O)[C@H](O2)CO)([C@H]1O)OC(C)[C@H]([C@H]1O)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 -0.4856 -4.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0065 -4.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6101 -4.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7217 -4.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2296 -3.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3741 -3.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3253 -3.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4368 -3.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 -2.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3411 -2.9767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7089 -4.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0543 -1.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6695 -1.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 -0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6664 -0.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1020 -5.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9244 0.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 -4.7241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0623 -3.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 1.6386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9201 2.1740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3257 2.0041 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7276 2.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 1.6386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0129 1.8084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0129 2.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1403 1.6849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3290 2.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6308 2.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1446 0.9594 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8438 0.4383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4223 0.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0043 0.4383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3052 0.9594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7266 0.7941 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5859 0.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9648 1.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7392 0.7088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2039 0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2039 -0.6790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4073 -0.2818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 0.6331 0.0000 C 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 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 4 3 1 0 0 0 0 1 20 1 0 0 0 0 21 8 1 0 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 1 0 0 0 27 22 1 1 0 0 0 27 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 34 35 1 1 0 0 0 36 35 1 1 0 0 0 36 37 1 0 0 0 0 37 32 1 0 0 0 0 32 38 1 0 0 0 0 37 39 1 0 0 0 0 36 40 1 0 0 0 0 33 19 1 0 0 0 0 38 26 1 0 0 0 0 35 41 1 0 0 0 0 41 42 1 0 0 0 0 16 43 1 0 0 0 0 43 44 1 0 0 0 0 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 3.3572 0.465 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 43 44 M SBL 1 1 47 M SMT 1 OCH3 M SVB 1 47 0.3688 1.0759 S SKP 8 ID FL5FADGS0017 KNApSAcK_ID C00005564 NAME Isorhamnetin 4'-neohesperidoside;Crosatoside A;Quercetin 3'-methyl ether 4'-rhamnosyl-(1->2)-glucoside CAS_RN 139742-27-1 FORMULA C28H32O16 EXACTMASS 624.1690349759999 AVERAGEMASS 624.54408 SMILES [C@H](OC([C@H](Oc(c3)c(OC)cc(C(O5)=C(C(=O)c(c54)c(cc(c4)O)O)O)c3)2)C(O)[C@@H](O)[C@H](O2)CO)([C@H]1O)OC(C)[C@H]([C@H]1O)O M END