Mol:FLIF1LGF0004
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 42 47 0 0 0 0 0 0 0 0999 V2000 | + | 42 47 0 0 0 0 0 0 0 0999 V2000 |
− | -1.4390 2.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4390 2.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8827 1.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8827 1.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.5841 1.6395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.5841 1.6395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -3.2379 1.1825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.2379 1.1825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.7393 1.3764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.7393 1.3764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.2196 1.3706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.2196 1.3706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.6078 1.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6078 1.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1171 1.5484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.1171 1.5484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -4.4245 1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4245 1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.7777 1.1562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7777 1.1562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.4536 0.8968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4536 0.8968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.4289 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4289 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.1274 0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1274 0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6835 0.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6835 0.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6835 -0.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6835 -0.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2602 -0.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2602 -0.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.8369 -0.6494 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.8369 -0.6494 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 1.8369 0.0166 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.8369 0.0166 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 1.2602 0.3496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2602 0.3496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.4287 -0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4287 -0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.1274 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1274 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2602 -1.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2602 -1.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4133 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4133 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4133 -1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4133 -1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9646 -1.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9646 -1.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5160 -1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5160 -1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5160 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5160 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9646 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9646 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8827 2.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8827 2.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.0062 0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0062 0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6450 1.0331 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -0.6450 1.0331 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -0.9063 0.4463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9063 0.4463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9904 0.0166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9904 0.0166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4137 0.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4137 0.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5160 -1.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5160 -1.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.5160 -1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.5160 -1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1395 2.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1395 2.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5750 1.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5750 1.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.6908 2.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6908 2.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.1033 3.0066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1033 3.0066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5258 -2.0962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5258 -2.0962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.2403 -2.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2403 -2.5087 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 |
− | 3 4 1 1 0 0 0 | + | 3 4 1 1 0 0 0 |
− | 4 5 1 1 0 0 0 | + | 4 5 1 1 0 0 0 |
− | 6 5 1 1 0 0 0 | + | 6 5 1 1 0 0 0 |
− | 6 7 1 0 0 0 0 | + | 6 7 1 0 0 0 0 |
− | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
− | 8 3 1 0 0 0 0 | + | 8 3 1 0 0 0 0 |
− | 3 9 1 0 0 0 0 | + | 3 9 1 0 0 0 0 |
− | 4 10 1 0 0 0 0 | + | 4 10 1 0 0 0 0 |
− | 5 11 1 0 0 0 0 | + | 5 11 1 0 0 0 0 |
− | 6 1 1 0 0 0 0 | + | 6 1 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 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
− | 17 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
− | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
− | 19 14 1 0 0 0 0 | + | 19 14 1 0 0 0 0 |
− | 12 20 1 0 0 0 0 | + | 12 20 1 0 0 0 0 |
− | 20 21 2 0 0 0 0 | + | 20 21 2 0 0 0 0 |
− | 21 15 1 0 0 0 0 | + | 21 15 1 0 0 0 0 |
− | 16 22 2 0 0 0 0 | + | 16 22 2 0 0 0 0 |
− | 17 23 1 0 0 0 0 | + | 17 23 1 0 0 0 0 |
− | 23 24 2 0 0 0 0 | + | 23 24 2 0 0 0 0 |
− | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
− | 25 26 2 0 0 0 0 | + | 25 26 2 0 0 0 0 |
− | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
− | 27 28 2 0 0 0 0 | + | 27 28 2 0 0 0 0 |
− | 28 23 1 0 0 0 0 | + | 28 23 1 0 0 0 0 |
− | 2 29 1 0 0 0 0 | + | 2 29 1 0 0 0 0 |
− | 13 30 1 0 0 0 0 | + | 13 30 1 0 0 0 0 |
− | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
− | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
− | 32 12 1 0 0 0 0 | + | 32 12 1 0 0 0 0 |
− | 28 33 1 0 0 0 0 | + | 28 33 1 0 0 0 0 |
− | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
− | 34 18 1 0 0 0 0 | + | 34 18 1 0 0 0 0 |
− | 31 2 1 0 0 0 0 | + | 31 2 1 0 0 0 0 |
− | 26 35 1 0 0 0 0 | + | 26 35 1 0 0 0 0 |
− | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
− | 2 37 1 0 0 0 0 | + | 2 37 1 0 0 0 0 |
− | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
− | 8 39 1 0 0 0 0 | + | 8 39 1 0 0 0 0 |
− | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
− | 25 41 1 0 0 0 0 | + | 25 41 1 0 0 0 0 |
− | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
− | M STY 1 4 SUP | + | M STY 1 4 SUP |
− | M SLB 1 4 4 | + | M SLB 1 4 4 |
− | M SAL 4 2 39 40 | + | M SAL 4 2 39 40 |
− | M SBL 4 1 44 | + | M SBL 4 1 44 |
− | M SMT 4 CH2OH | + | M SMT 4 CH2OH |
− | M SVB 4 44 -3.3227 2.4649 | + | M SVB 4 44 -3.3227 2.4649 |
− | M STY 1 3 SUP | + | M STY 1 3 SUP |
− | M SLB 1 3 3 | + | M SLB 1 3 3 |
− | M SAL 3 2 37 38 | + | M SAL 3 2 37 38 |
− | M SBL 3 1 42 | + | M SBL 3 1 42 |
− | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
− | M SVB 3 42 -0.1395 2.1162 | + | M SVB 3 42 -0.1395 2.1162 |
− | 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 46 | + | M SBL 2 1 46 |
− | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
− | M SVB 2 46 2.5258 -2.0962 | + | M SVB 2 46 2.5258 -2.0962 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 2 35 36 | + | M SAL 1 2 35 36 |
− | M SBL 1 1 40 | + | M SBL 1 1 40 |
− | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
− | M SVB 1 40 3.7101 -1.825 | + | M SVB 1 40 3.7101 -1.825 |
− | S SKP 8 | + | S SKP 8 |
− | ID FLIF1LGF0004 | + | ID FLIF1LGF0004 |
− | KNApSAcK_ID C00010179 | + | KNApSAcK_ID C00010179 |
− | NAME Amorphigenol O-glucoside | + | NAME Amorphigenol O-glucoside |
− | CAS_RN 29360-13-2 | + | CAS_RN 29360-13-2 |
− | FORMULA C29H34O13 | + | FORMULA C29H34O13 |
− | EXACTMASS 590.199941174 | + | EXACTMASS 590.199941174 |
− | AVERAGEMASS 590.57246 | + | AVERAGEMASS 590.57246 |
− | SMILES [C@H](O6)([C@@H](O)[C@@H](O)[C@H](C6CO)O)OC(C(O1)Cc(c25)c1ccc(C(C(C(O5)3)c(c4)c(cc(OC)c4OC)OC3)=O)2)(CO)C | + | SMILES [C@H](O6)([C@@H](O)[C@@H](O)[C@H](C6CO)O)OC(C(O1)Cc(c25)c1ccc(C(C(C(O5)3)c(c4)c(cc(OC)c4OC)OC3)=O)2)(CO)C |
M END | M END | ||
− |
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 42 47 0 0 0 0 0 0 0 0999 V2000 -1.4390 2.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 1.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5841 1.6395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2379 1.1825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7393 1.3764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2196 1.3706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6078 1.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1171 1.5484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.4245 1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7777 1.1562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 0.8968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4289 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1274 0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6835 0.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6835 -0.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 -0.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 -0.6494 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8369 0.0166 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2602 0.3496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1274 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 -1.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4133 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4133 -1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 -1.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 -1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 2.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6450 1.0331 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9063 0.4463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9904 0.0166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4137 0.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5160 -1.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5160 -1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1395 2.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 1.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6908 2.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1033 3.0066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 -2.0962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2403 -2.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 1 0 0 0 4 5 1 1 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 3 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 1 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 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 14 1 0 0 0 0 12 20 1 0 0 0 0 20 21 2 0 0 0 0 21 15 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 23 1 0 0 0 0 2 29 1 0 0 0 0 13 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 12 1 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 34 18 1 0 0 0 0 31 2 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 2 37 1 0 0 0 0 37 38 1 0 0 0 0 8 39 1 0 0 0 0 39 40 1 0 0 0 0 25 41 1 0 0 0 0 41 42 1 0 0 0 0 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 39 40 M SBL 4 1 44 M SMT 4 CH2OH M SVB 4 44 -3.3227 2.4649 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 37 38 M SBL 3 1 42 M SMT 3 CH2OH M SVB 3 42 -0.1395 2.1162 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 41 42 M SBL 2 1 46 M SMT 2 OCH3 M SVB 2 46 2.5258 -2.0962 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 35 36 M SBL 1 1 40 M SMT 1 OCH3 M SVB 1 40 3.7101 -1.825 S SKP 8 ID FLIF1LGF0004 KNApSAcK_ID C00010179 NAME Amorphigenol O-glucoside CAS_RN 29360-13-2 FORMULA C29H34O13 EXACTMASS 590.199941174 AVERAGEMASS 590.57246 SMILES [C@H](O6)([C@@H](O)[C@@H](O)[C@H](C6CO)O)OC(C(O1)Cc(c25)c1ccc(C(C(C(O5)3)c(c4)c(cc(OC)c4OC)OC3)=O)2)(CO)C M END