Mol:FL7AAAGL0004
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 |
− | -3.4817 0.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4817 0.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.2103 -0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2103 -0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5703 -0.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5703 -0.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2019 -0.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2019 -0.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.4734 0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4734 0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1133 0.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1133 0.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.5620 -0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5620 -0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1936 0.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1936 0.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4650 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4650 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.1049 1.0907 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -2.1049 1.0907 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
− | -1.0967 1.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0967 1.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.4445 1.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4445 1.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.0690 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0690 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3457 2.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3457 2.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9978 2.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9978 2.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3734 2.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3734 2.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0297 3.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0297 3.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.1214 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1214 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2990 -1.1257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2990 -1.1257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.4599 0.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4599 0.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3264 -0.6361 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.3264 -0.6361 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -0.3451 -0.2484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.3451 -0.2484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -0.1320 -0.9939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1320 -0.9939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3451 -1.7438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.3451 -1.7438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 0.3264 -2.1316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.3264 -2.1316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 0.1134 -1.3861 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.1134 -1.3861 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 0.1334 0.0839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1334 0.0839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6450 -1.6930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6450 -1.6930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0034 -2.6909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0034 -2.6909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1232 0.6453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 1.1232 0.6453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | 1.6388 -0.0353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.6388 -0.0353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 2.3813 0.2535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.3813 0.2535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 3.0978 0.2612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.0978 0.2612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 2.5772 0.7819 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.5772 0.7819 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 1.9276 0.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9276 0.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8350 -0.0744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8350 -0.0744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8068 -0.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8068 -0.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.0890 0.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0890 0.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.0290 -2.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0290 -2.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6123 -1.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6123 -1.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.3342 1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3342 1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1467 2.4176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1467 2.4176 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 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 |
− | 14 17 1 0 0 0 0 | + | 14 17 1 0 0 0 0 |
− | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
− | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
− | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
− | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
− | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
− | 25 24 1 1 0 0 0 | + | 25 24 1 1 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 |
− | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
− | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
− | 22 20 1 0 0 0 0 | + | 22 20 1 0 0 0 0 |
− | 8 20 1 0 0 0 0 | + | 8 20 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 |
− | 31 36 1 0 0 0 0 | + | 31 36 1 0 0 0 0 |
− | 32 37 1 0 0 0 0 | + | 32 37 1 0 0 0 0 |
− | 30 27 1 0 0 0 0 | + | 30 27 1 0 0 0 0 |
− | 33 38 1 0 0 0 0 | + | 33 38 1 0 0 0 0 |
− | 24 39 1 0 0 0 0 | + | 24 39 1 0 0 0 0 |
− | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
− | 34 41 1 0 0 0 0 | + | 34 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 2.8847 0.7538 | + | M SVB 2 45 2.8847 0.7538 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 2 39 40 | + | M SAL 1 2 39 40 |
− | M SBL 1 1 43 | + | M SBL 1 1 43 |
− | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
− | M SVB 1 43 -1.029 -2.4755 | + | M SVB 1 43 -1.029 -2.4755 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL7AAAGL0004 | + | ID FL7AAAGL0004 |
− | KNApSAcK_ID C00006636 | + | KNApSAcK_ID C00006636 |
− | NAME Pelargonidin 3-sophoroside | + | NAME Pelargonidin 3-sophoroside |
− | CAS_RN 34365-81-6 | + | CAS_RN 34365-81-6 |
− | FORMULA C27H31O15 | + | FORMULA C27H31O15 |
− | EXACTMASS 595.166295322 | + | EXACTMASS 595.166295322 |
− | AVERAGEMASS 595.52604 | + | AVERAGEMASS 595.52604 |
− | SMILES c(O)(c1)ccc(c([o+1]3)c(O[C@H](O4)C(O[C@H]([C@@H]5O)OC([C@H]([C@H]5O)O)CO)C([C@H]([C@H]4CO)O)O)cc(c32)c(cc(O)c2)O)c1 | + | SMILES c(O)(c1)ccc(c([o+1]3)c(O[C@H](O4)C(O[C@H]([C@@H]5O)OC([C@H]([C@H]5O)O)CO)C([C@H]([C@H]4CO)O)O)cc(c32)c(cc(O)c2)O)c1 |
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 -3.4817 0.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2103 -0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5703 -0.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2019 -0.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4734 0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1133 0.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5620 -0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 0.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1049 1.0907 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -1.0967 1.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4445 1.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 2.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9978 2.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3734 2.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 3.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1214 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 -1.1257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4599 0.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3264 -0.6361 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3451 -0.2484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1320 -0.9939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 -1.7438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3264 -2.1316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1134 -1.3861 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1334 0.0839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 -1.6930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 -2.6909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1232 0.6453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6388 -0.0353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3813 0.2535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0978 0.2612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5772 0.7819 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9276 0.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 -0.0744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8068 -0.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0890 0.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0290 -2.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 -1.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3342 1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1467 2.4176 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 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 14 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 22 20 1 0 0 0 0 8 20 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 31 36 1 0 0 0 0 32 37 1 0 0 0 0 30 27 1 0 0 0 0 33 38 1 0 0 0 0 24 39 1 0 0 0 0 39 40 1 0 0 0 0 34 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 2.8847 0.7538 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 39 40 M SBL 1 1 43 M SMT 1 CH2OH M SVB 1 43 -1.029 -2.4755 S SKP 8 ID FL7AAAGL0004 KNApSAcK_ID C00006636 NAME Pelargonidin 3-sophoroside CAS_RN 34365-81-6 FORMULA C27H31O15 EXACTMASS 595.166295322 AVERAGEMASS 595.52604 SMILES c(O)(c1)ccc(c([o+1]3)c(O[C@H](O4)C(O[C@H]([C@@H]5O)OC([C@H]([C@H]5O)O)CO)C([C@H]([C@H]4CO)O)O)cc(c32)c(cc(O)c2)O)c1 M END