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 | ||
| − | |||
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
