Mol:FL3FAIGS0004
From Metabolomics.JP
(Difference between revisions)
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− | 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 |
− | -1.1366 -0.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1366 -0.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1366 -1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1366 -1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.4657 -1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4657 -1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2052 -1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2052 -1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2052 -0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2052 -0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.4657 -0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4657 -0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8759 -1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8759 -1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.5468 -1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5468 -1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.5468 -0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5468 -0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8759 -0.0373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8759 -0.0373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1313 -2.1337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1313 -2.1337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2174 -0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2174 -0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9011 -0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9011 -0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5848 -0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5848 -0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5848 0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5848 0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9011 1.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9011 1.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2174 0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2174 0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.4657 -2.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4657 -2.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.4041 1.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4041 1.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.8676 0.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8676 0.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -5.0492 0.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.0492 0.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.4102 -0.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4102 -0.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.4900 -0.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4900 -0.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.6020 -0.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6020 -0.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.2472 0.4226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2472 0.4226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.1872 0.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1872 0.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -5.7417 -0.0368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.7417 -0.0368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -5.3431 -0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.3431 -0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.7550 -0.8095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7550 -0.8095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.5096 -1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5096 -1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.9900 -2.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.9900 -2.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.0662 -2.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0662 -2.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1367 -2.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1367 -2.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.6562 -1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6562 -1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.5801 -1.9970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5801 -1.9970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -5.3468 -1.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.3468 -1.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -5.6619 -2.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.6619 -2.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.6094 -2.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.6094 -2.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1367 -3.3759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1367 -3.3759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.8581 0.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.8581 0.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.9472 1.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.9472 1.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.4536 -0.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4536 -0.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.7417 -1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.7417 -1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9227 2.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9227 2.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5004 3.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5004 3.3759 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 |
− | 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 |
− | 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 |
− | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
− | 20 1 1 0 0 0 0 | + | 20 1 1 0 0 0 0 |
− | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
− | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
− | 24 23 1 1 0 0 0 | + | 24 23 1 1 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 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 |
− | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
− | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
− | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
− | 31 32 1 1 0 0 0 | + | 31 32 1 1 0 0 0 |
− | 32 33 1 1 0 0 0 | + | 32 33 1 1 0 0 0 |
− | 34 33 1 1 0 0 0 | + | 34 33 1 1 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 39 1 0 0 0 0 | + | 33 39 1 0 0 0 0 |
− | 34 29 1 0 0 0 0 | + | 34 29 1 0 0 0 0 |
− | 24 20 1 0 0 0 0 | + | 24 20 1 0 0 0 0 |
− | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
− | 26 40 1 0 0 0 0 | + | 26 40 1 0 0 0 0 |
− | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
− | 14 42 1 0 0 0 0 | + | 14 42 1 0 0 0 0 |
− | 44 45 1 0 0 0 0 | + | 44 45 1 0 0 0 0 |
− | 16 44 1 0 0 0 0 | + | 16 44 1 0 0 0 0 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 2 40 41 | + | M SAL 1 2 40 41 |
− | M SBL 1 1 45 | + | M SBL 1 1 45 |
− | M SMT 1 ^ CH2OH | + | M SMT 1 ^ CH2OH |
− | M SBV 1 45 0.6709 -0.7095 | + | M SBV 1 45 0.6709 -0.7095 |
− | M STY 1 2 SUP | + | M STY 1 2 SUP |
− | M SLB 1 2 2 | + | M SLB 1 2 2 |
− | M SAL 2 2 42 43 | + | M SAL 2 2 42 43 |
− | M SBL 2 1 47 | + | M SBL 2 1 47 |
− | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
− | M SBV 2 47 -0.8688 0.5225 | + | M SBV 2 47 -0.8688 0.5225 |
− | M STY 1 3 SUP | + | M STY 1 3 SUP |
− | M SLB 1 3 3 | + | M SLB 1 3 3 |
− | M SAL 3 2 44 45 | + | M SAL 3 2 44 45 |
− | M SBL 3 1 49 | + | M SBL 3 1 49 |
− | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
− | M SBV 3 49 -0.0217 -0.8587 | + | M SBV 3 49 -0.0217 -0.8587 |
− | S SKP 5 | + | S SKP 5 |
− | ID FL3FAIGS0004 | + | ID FL3FAIGS0004 |
− | FORMULA C29H34O16 | + | FORMULA C29H34O16 |
− | EXACTMASS 638.18468504 | + | EXACTMASS 638.18468504 |
− | AVERAGEMASS 638.57066 | + | AVERAGEMASS 638.57066 |
− | SMILES c(OC)(c1)c(c(OC)cc1C(O2)=CC(c(c(O)3)c2cc(OC(O5)C(C(C(O)C5CO)O)OC(O4)C(O)C(C(C4C)O)O)c3)=O)O | + | SMILES c(OC)(c1)c(c(OC)cc1C(O2)=CC(c(c(O)3)c2cc(OC(O5)C(C(C(O)C5CO)O)OC(O4)C(O)C(C(C4C)O)O)c3)=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 -1.1366 -0.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1366 -1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4657 -1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 -1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 -0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4657 -0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8759 -1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5468 -1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5468 -0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8759 -0.0373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1313 -2.1337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2174 -0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9011 -0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5848 -0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5848 0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9011 1.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2174 0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4657 -2.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4041 1.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 0.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0492 0.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4102 -0.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4900 -0.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 -0.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2472 0.4226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1872 0.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7417 -0.0368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3431 -0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 -0.8095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5096 -1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9900 -2.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0662 -2.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1367 -2.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6562 -1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5801 -1.9970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3468 -1.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6619 -2.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6094 -2.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1367 -3.3759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8581 0.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9472 1.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4536 -0.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9227 2.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5004 3.3759 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 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 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 15 19 1 0 0 0 0 20 1 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 1 0 0 0 32 33 1 1 0 0 0 34 33 1 1 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 39 1 0 0 0 0 34 29 1 0 0 0 0 24 20 1 0 0 0 0 40 41 1 0 0 0 0 26 40 1 0 0 0 0 42 43 1 0 0 0 0 14 42 1 0 0 0 0 44 45 1 0 0 0 0 16 44 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 40 41 M SBL 1 1 45 M SMT 1 ^ CH2OH M SBV 1 45 0.6709 -0.7095 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 42 43 M SBL 2 1 47 M SMT 2 OCH3 M SBV 2 47 -0.8688 0.5225 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 44 45 M SBL 3 1 49 M SMT 3 OCH3 M SBV 3 49 -0.0217 -0.8587 S SKP 5 ID FL3FAIGS0004 FORMULA C29H34O16 EXACTMASS 638.18468504 AVERAGEMASS 638.57066 SMILES c(OC)(c1)c(c(OC)cc1C(O2)=CC(c(c(O)3)c2cc(OC(O5)C(C(C(O)C5CO)O)OC(O4)C(O)C(C(C4C)O)O)c3)=O)O M END