Mol:FL4DCENI0002
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 29 31 0 0 0 0 0 0 0 0999 V2000 | + | 29 31 0 0 0 0 0 0 0 0999 V2000 |
− | -2.2140 -0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2140 -0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6931 -1.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6931 -1.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1722 -0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1722 -0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1722 -0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1722 -0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6931 0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6931 0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2140 -0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2140 -0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6513 -1.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6513 -1.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1304 -0.9016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.1304 -0.9016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -0.1304 -0.3001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.1304 -0.3001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -0.6513 0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6513 0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6513 -1.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6513 -1.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6931 -1.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6931 -1.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4537 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4537 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9756 -0.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9756 -0.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4975 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4975 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4975 0.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4975 0.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9756 0.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9756 0.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4537 0.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4537 0.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9756 1.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9756 1.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4056 -1.4377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4056 -1.4377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6931 0.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6931 0.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2135 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2135 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2135 1.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2135 1.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.7338 1.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7338 1.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6931 1.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6931 1.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5712 0.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5712 0.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.0712 1.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0712 1.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0194 0.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0194 0.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7338 0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7338 0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
− | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
− | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
− | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
− | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
− | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
− | 3 7 1 0 0 0 0 | + | 3 7 1 0 0 0 0 |
− | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
− | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
− | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
− | 10 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
− | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
− | 2 12 1 0 0 0 0 | + | 2 12 1 0 0 0 0 |
− | 9 13 1 6 0 0 0 | + | 9 13 1 6 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 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
− | 17 18 2 0 0 0 0 | + | 17 18 2 0 0 0 0 |
− | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
− | 19 17 1 0 0 0 0 | + | 19 17 1 0 0 0 0 |
− | 8 20 1 1 0 0 0 | + | 8 20 1 1 0 0 0 |
− | 5 21 1 0 0 0 0 | + | 5 21 1 0 0 0 0 |
− | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
− | 22 23 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
− | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
− | 23 25 1 0 0 0 0 | + | 23 25 1 0 0 0 0 |
− | 6 26 1 0 0 0 0 | + | 6 26 1 0 0 0 0 |
− | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
− | 16 28 1 0 0 0 0 | + | 16 28 1 0 0 0 0 |
− | 28 29 1 0 0 0 0 | + | 28 29 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 28 29 | + | M SAL 2 2 28 29 |
− | M SBL 2 1 30 | + | M SBL 2 1 30 |
− | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
− | M SVB 2 30 2.0194 0.941 | + | M SVB 2 30 2.0194 0.941 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 2 26 27 | + | M SAL 1 2 26 27 |
− | M SBL 1 1 28 | + | M SBL 1 1 28 |
− | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
− | M SVB 1 28 -2.5712 0.3186 | + | M SVB 1 28 -2.5712 0.3186 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL4DCENI0002 | + | ID FL4DCENI0002 |
− | KNApSAcK_ID C00008643 | + | KNApSAcK_ID C00008643 |
− | NAME Tirumalin | + | NAME Tirumalin |
− | CAS_RN 74514-46-8 | + | CAS_RN 74514-46-8 |
− | FORMULA C22H24O7 | + | FORMULA C22H24O7 |
− | EXACTMASS 400.152203122 | + | EXACTMASS 400.152203122 |
− | AVERAGEMASS 400.42176000000006 | + | AVERAGEMASS 400.42176000000006 |
− | SMILES c(c1)c(OC)c(cc1[C@H]([C@H]3O)Oc(c(CC=C(C)C)2)c(C3=O)c(O)cc(OC)2)O | + | SMILES c(c1)c(OC)c(cc1[C@H]([C@H]3O)Oc(c(CC=C(C)C)2)c(C3=O)c(O)cc(OC)2)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/ 29 31 0 0 0 0 0 0 0 0999 V2000 -2.2140 -0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6931 -1.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1722 -0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1722 -0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6931 0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2140 -0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 -1.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1304 -0.9016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1304 -0.3001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6513 0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 -1.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6931 -1.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9756 -0.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4975 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4975 0.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9756 0.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 0.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9756 1.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4056 -1.4377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6931 0.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 1.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7338 1.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6931 1.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5712 0.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0712 1.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0194 0.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7338 0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 4 1 0 0 0 0 7 11 2 0 0 0 0 2 12 1 0 0 0 0 9 13 1 6 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 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 19 17 1 0 0 0 0 8 20 1 1 0 0 0 5 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 6 26 1 0 0 0 0 26 27 1 0 0 0 0 16 28 1 0 0 0 0 28 29 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 28 29 M SBL 2 1 30 M SMT 2 OCH3 M SVB 2 30 2.0194 0.941 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 26 27 M SBL 1 1 28 M SMT 1 OCH3 M SVB 1 28 -2.5712 0.3186 S SKP 8 ID FL4DCENI0002 KNApSAcK_ID C00008643 NAME Tirumalin CAS_RN 74514-46-8 FORMULA C22H24O7 EXACTMASS 400.152203122 AVERAGEMASS 400.42176000000006 SMILES c(c1)c(OC)c(cc1[C@H]([C@H]3O)Oc(c(CC=C(C)C)2)c(C3=O)c(O)cc(OC)2)O M END