Mol:FL7AAAGL0001
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 46 0 0 0 0 0 0 0 0999 V2000 | + | 42 46 0 0 0 0 0 0 0 0999 V2000 |
− | -1.6682 0.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6682 0.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6682 0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6682 0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1677 -0.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1677 -0.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6673 0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6673 0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6673 0.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6673 0.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1677 0.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1677 0.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1668 -0.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1668 -0.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3336 0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3336 0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3336 0.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3336 0.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1668 0.9212 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -0.1668 0.9212 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
− | 0.8337 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8337 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3408 0.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3408 0.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.8478 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8478 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.8478 1.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8478 1.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3408 1.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3408 1.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8337 1.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8337 1.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7449 -0.5434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7449 -0.5434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.8999 -0.1515 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.8999 -0.1515 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 1.5079 -0.8305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.5079 -0.8305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 2.2618 -0.6151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2618 -0.6151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.0202 -0.8305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.0202 -0.8305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 3.4123 -0.1515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.4123 -0.1515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 2.6584 -0.3669 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.6584 -0.3669 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 1.4264 -0.2784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4264 -0.2784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9270 0.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9270 0.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.9862 -0.3053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9862 -0.3053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7149 -0.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7149 -0.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.1683 0.9210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1683 0.9210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1677 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1677 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3539 1.7986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3539 1.7986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.2752 -0.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2752 -0.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.7719 -0.7084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.7719 -0.7084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -3.4057 -1.3427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.4057 -1.3427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.6972 -1.1571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.6972 -1.1571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -1.9930 -1.3427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.9930 -1.3427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.3592 -0.7084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3592 -0.7084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.0677 -0.8940 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.0677 -0.8940 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -2.3265 -1.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3265 -1.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.3507 -0.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3507 -0.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.0195 -1.3427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0195 -1.3427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.2615 -0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2615 -0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.2178 0.2385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2178 0.2385 0.0000 O 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 |
− | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
− | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
− | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
− | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
− | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
− | 9 11 1 0 0 0 0 | + | 9 11 1 0 0 0 0 |
− | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
− | 12 13 1 0 0 0 0 | + | 12 13 1 0 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 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
− | 8 17 1 0 0 0 0 | + | 8 17 1 0 0 0 0 |
− | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
− | 19 20 1 1 0 0 0 | + | 19 20 1 1 0 0 0 |
− | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
− | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
− | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
− | 23 18 1 0 0 0 0 | + | 23 18 1 0 0 0 0 |
− | 19 17 1 0 0 0 0 | + | 19 17 1 0 0 0 0 |
− | 18 24 1 0 0 0 0 | + | 18 24 1 0 0 0 0 |
− | 23 25 1 0 0 0 0 | + | 23 25 1 0 0 0 0 |
− | 22 26 1 0 0 0 0 | + | 22 26 1 0 0 0 0 |
− | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
− | 1 28 1 0 0 0 0 | + | 1 28 1 0 0 0 0 |
− | 3 29 1 0 0 0 0 | + | 3 29 1 0 0 0 0 |
− | 14 30 1 0 0 0 0 | + | 14 30 1 0 0 0 0 |
− | 31 27 1 0 0 0 0 | + | 31 27 1 0 0 0 0 |
− | 32 33 1 1 0 0 0 | + | 32 33 1 1 0 0 0 |
− | 33 34 1 1 0 0 0 | + | 33 34 1 1 0 0 0 |
− | 35 34 1 1 0 0 0 | + | 35 34 1 1 0 0 0 |
− | 35 36 1 0 0 0 0 | + | 35 36 1 0 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 |
− | 29 35 1 0 0 0 0 | + | 29 35 1 0 0 0 0 |
− | 34 38 1 0 0 0 0 | + | 34 38 1 0 0 0 0 |
− | 32 39 1 0 0 0 0 | + | 32 39 1 0 0 0 0 |
− | 33 40 1 0 0 0 0 | + | 33 40 1 0 0 0 0 |
− | 37 41 1 0 0 0 0 | + | 37 41 1 0 0 0 0 |
− | 41 42 1 0 0 0 0 | + | 41 42 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 -3.2615 -0.054 | + | M SVB 2 45 -3.2615 -0.054 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 2 27 31 | + | M SAL 1 2 27 31 |
− | M SBL 1 1 30 | + | M SBL 1 1 30 |
− | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
− | M SVB 1 30 3.7149 -0.8322 | + | M SVB 1 30 3.7149 -0.8322 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL7AAAGL0001 | + | ID FL7AAAGL0001 |
− | KNApSAcK_ID C00002387 | + | KNApSAcK_ID C00002387 |
− | NAME Pelargonin;Pelargonidin 3,5-di-beta-D-glucoside | + | NAME Pelargonin;Pelargonidin 3,5-di-beta-D-glucoside |
− | CAS_RN 17334-58-6 | + | CAS_RN 17334-58-6 |
− | FORMULA C27H31O15 | + | FORMULA C27H31O15 |
− | EXACTMASS 595.166295322 | + | EXACTMASS 595.166295322 |
− | AVERAGEMASS 595.52604 | + | AVERAGEMASS 595.52604 |
− | SMILES c(O)(c5)ccc(c5)c(c3O[C@H](O4)C(C(O)[C@H]([C@H]4CO)O)O)[o+1]c(c(c3)1)cc(O)cc1O[C@H](O2)[C@H]([C@H]([C@@H](O)C2CO)O)O | + | SMILES c(O)(c5)ccc(c5)c(c3O[C@H](O4)C(C(O)[C@H]([C@H]4CO)O)O)[o+1]c(c(c3)1)cc(O)cc1O[C@H](O2)[C@H]([C@H]([C@@H](O)C2CO)O)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/ 42 46 0 0 0 0 0 0 0 0999 V2000 -1.6682 0.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6682 0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 -0.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 0.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 0.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1668 -0.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3336 0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3336 0.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1668 0.9212 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.8337 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 0.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8478 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8478 1.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 1.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8337 1.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7449 -0.5434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 -0.1515 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5079 -0.8305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2618 -0.6151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0202 -0.8305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4123 -0.1515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6584 -0.3669 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4264 -0.2784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 0.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9862 -0.3053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7149 -0.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 0.9210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3539 1.7986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2752 -0.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7719 -0.7084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4057 -1.3427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6972 -1.1571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9930 -1.3427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3592 -0.7084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0677 -0.8940 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3265 -1.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3507 -0.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0195 -1.3427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2615 -0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2178 0.2385 0.0000 O 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 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 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 11 1 0 0 0 0 8 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 1 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 18 1 0 0 0 0 19 17 1 0 0 0 0 18 24 1 0 0 0 0 23 25 1 0 0 0 0 22 26 1 0 0 0 0 21 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 14 30 1 0 0 0 0 31 27 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 1 0 0 0 35 34 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 32 1 0 0 0 0 29 35 1 0 0 0 0 34 38 1 0 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 37 41 1 0 0 0 0 41 42 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 -3.2615 -0.054 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 27 31 M SBL 1 1 30 M SMT 1 CH2OH M SVB 1 30 3.7149 -0.8322 S SKP 8 ID FL7AAAGL0001 KNApSAcK_ID C00002387 NAME Pelargonin;Pelargonidin 3,5-di-beta-D-glucoside CAS_RN 17334-58-6 FORMULA C27H31O15 EXACTMASS 595.166295322 AVERAGEMASS 595.52604 SMILES c(O)(c5)ccc(c5)c(c3O[C@H](O4)C(C(O)[C@H]([C@H]4CO)O)O)[o+1]c(c(c3)1)cc(O)cc1O[C@H](O2)[C@H]([C@H]([C@@H](O)C2CO)O)O M END