Mol:FL3FADCS0014
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 |
− | -1.2562 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2562 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.2562 -1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2562 -1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6999 -2.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6999 -2.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1436 -1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1436 -1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1436 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1436 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6999 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6999 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4127 -2.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4127 -2.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9690 -1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9690 -1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9690 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9690 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4127 -0.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4127 -0.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4127 -2.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4127 -2.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.8123 -0.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8123 -0.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.4751 1.7270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.4751 1.7270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -1.0807 1.2682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.0807 1.2682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -0.8238 0.6075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.8238 0.6075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -0.8169 -0.0299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.8169 -0.0299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -0.3536 0.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3536 0.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6586 1.0113 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -0.6586 1.0113 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -0.7300 2.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7300 2.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1155 1.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1155 1.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4592 0.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4592 0.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6999 -2.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6999 -2.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6488 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6488 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2351 -0.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2351 -0.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8213 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8213 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8213 0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8213 0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2351 0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2351 0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6488 0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6488 0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4071 0.3669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4071 0.3669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.2505 -1.7560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.2505 -1.7560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -2.8794 -2.2460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.8794 -2.2460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.3449 -2.0381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.3449 -2.0381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -1.8291 -2.0326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.8291 -2.0326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.2039 -1.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2039 -1.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.6715 -1.9045 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.6715 -1.9045 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -3.8415 -1.7043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8415 -1.7043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.2297 -2.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2297 -2.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.0386 -2.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0386 -2.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0372 1.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0372 1.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7517 1.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7517 1.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6873 -1.1482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6873 -1.1482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5534 -1.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5534 -1.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.3640 -1.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3640 -1.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.9472 -0.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9472 -0.7788 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 |
− | 1 12 1 0 0 0 0 | + | 1 12 1 0 0 0 0 |
− | 13 14 1 1 0 0 0 | + | 13 14 1 1 0 0 0 |
− | 14 15 1 1 0 0 0 | + | 14 15 1 1 0 0 0 |
− | 16 15 1 1 0 0 0 | + | 16 15 1 1 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 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
− | 13 19 1 0 0 0 0 | + | 13 19 1 0 0 0 0 |
− | 14 20 1 0 0 0 0 | + | 14 20 1 0 0 0 0 |
− | 15 21 1 0 0 0 0 | + | 15 21 1 0 0 0 0 |
− | 6 16 1 0 0 0 0 | + | 6 16 1 0 0 0 0 |
− | 3 22 1 0 0 0 0 | + | 3 22 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 |
− | 9 23 1 0 0 0 0 | + | 9 23 1 0 0 0 0 |
− | 26 29 1 0 0 0 0 | + | 26 29 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 2 1 0 0 0 0 | + | 33 2 1 0 0 0 0 |
− | 18 39 1 0 0 0 0 | + | 18 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 |
− | 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 -3.0699 -1.1203 | + | M SVB 3 47 -3.0699 -1.1203 |
− | M STY 1 2 SUP | + | M STY 1 2 SUP |
− | M SLB 1 2 2 | + | M SLB 1 2 2 |
− | M SAL 2 2 39 40 | + | M SAL 2 2 39 40 |
− | M SBL 2 1 43 | + | M SBL 2 1 43 |
− | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
− | M SVB 2 43 0.0372 1.413 | + | M SVB 2 43 0.0372 1.413 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 2 41 42 | + | M SAL 1 2 41 42 |
− | M SBL 1 1 45 | + | M SBL 1 1 45 |
− | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
− | M SVB 1 45 3.0499 -0.8545 | + | M SVB 1 45 3.0499 -0.8545 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL3FADCS0014 | + | ID FL3FADCS0014 |
− | KNApSAcK_ID C00006285 | + | KNApSAcK_ID C00006285 |
− | NAME Stellarin 2 | + | NAME Stellarin 2 |
− | CAS_RN 63975-58-6 | + | CAS_RN 63975-58-6 |
− | FORMULA C28H32O16 | + | FORMULA C28H32O16 |
− | EXACTMASS 624.1690349759999 | + | EXACTMASS 624.1690349759999 |
− | AVERAGEMASS 624.54408 | + | AVERAGEMASS 624.54408 |
− | SMILES O(C5CO)[C@H]([C@@H](O)[C@@H](O)[C@H]5O)c(c42)c(O)c(c(O)c2C(=O)C=C(O4)c(c3)ccc(c3OC)O)[C@@H]([C@@H](O)1)OC([C@@H]([C@@H]1O)O)CO | + | SMILES O(C5CO)[C@H]([C@@H](O)[C@@H](O)[C@H]5O)c(c42)c(O)c(c(O)c2C(=O)C=C(O4)c(c3)ccc(c3OC)O)[C@@H]([C@@H](O)1)OC([C@@H]([C@@H]1O)O)CO |
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 -1.2562 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2562 -1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 -2.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1436 -1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1436 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4127 -2.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 -1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4127 -0.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4127 -2.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8123 -0.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4751 1.7270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0807 1.2682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8238 0.6075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8169 -0.0299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3536 0.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6586 1.0113 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7300 2.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1155 1.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4592 0.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 -2.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2351 -0.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8213 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8213 0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2351 0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 0.3669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2505 -1.7560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8794 -2.2460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3449 -2.0381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8291 -2.0326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2039 -1.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6715 -1.9045 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8415 -1.7043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2297 -2.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0386 -2.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0372 1.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 1.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6873 -1.1482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5534 -1.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3640 -1.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9472 -0.7788 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 1 12 1 0 0 0 0 13 14 1 1 0 0 0 14 15 1 1 0 0 0 16 15 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 13 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 6 16 1 0 0 0 0 3 22 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 9 23 1 0 0 0 0 26 29 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 2 1 0 0 0 0 18 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 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 -3.0699 -1.1203 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 39 40 M SBL 2 1 43 M SMT 2 CH2OH M SVB 2 43 0.0372 1.413 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 41 42 M SBL 1 1 45 M SMT 1 OCH3 M SVB 1 45 3.0499 -0.8545 S SKP 8 ID FL3FADCS0014 KNApSAcK_ID C00006285 NAME Stellarin 2 CAS_RN 63975-58-6 FORMULA C28H32O16 EXACTMASS 624.1690349759999 AVERAGEMASS 624.54408 SMILES O(C5CO)[C@H]([C@@H](O)[C@@H](O)[C@H]5O)c(c42)c(O)c(c(O)c2C(=O)C=C(O4)c(c3)ccc(c3OC)O)[C@@H]([C@@H](O)1)OC([C@@H]([C@@H]1O)O)CO M END