Mol:FL7AACGL0076
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 82 89 0 0 0 0 0 0 0 0999 V2000 | + | 82 89 0 0 0 0 0 0 0 0999 V2000 |
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| − | -2.6129 1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6129 1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -1.5003 1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5003 1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -4.1946 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1946 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 4.5564 1.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5564 1.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.6744 2.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6744 2.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.2831 2.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.2831 2.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.3956 2.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.3956 2.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.8994 3.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8994 3.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 4.1781 2.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1781 2.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -4.7002 2.7589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.7002 2.7589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 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 |
| − | 1 17 1 0 0 0 0 | + | 1 17 1 0 0 0 0 |
| − | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 20 8 1 0 0 0 0 | + | 20 8 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 |
| − | 24 30 1 0 0 0 0 | + | 24 30 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 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | 36 31 1 0 0 0 0 | + | 36 31 1 0 0 0 0 |
| − | 32 37 1 0 0 0 0 | + | 32 37 1 0 0 0 0 |
| − | 33 38 1 0 0 0 0 | + | 33 38 1 0 0 0 0 |
| − | 34 39 1 0 0 0 0 | + | 34 39 1 0 0 0 0 |
| − | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
| − | 22 20 1 0 0 0 0 | + | 22 20 1 0 0 0 0 |
| − | 15 40 1 0 0 0 0 | + | 15 40 1 0 0 0 0 |
| − | 30 41 1 0 0 0 0 | + | 30 41 1 0 0 0 0 |
| − | 42 43 1 1 0 0 0 | + | 42 43 1 1 0 0 0 |
| − | 43 44 1 1 0 0 0 | + | 43 44 1 1 0 0 0 |
| − | 45 44 1 1 0 0 0 | + | 45 44 1 1 0 0 0 |
| − | 45 46 1 0 0 0 0 | + | 45 46 1 0 0 0 0 |
| − | 46 47 1 0 0 0 0 | + | 46 47 1 0 0 0 0 |
| − | 47 42 1 0 0 0 0 | + | 47 42 1 0 0 0 0 |
| − | 42 48 1 0 0 0 0 | + | 42 48 1 0 0 0 0 |
| − | 43 49 1 0 0 0 0 | + | 43 49 1 0 0 0 0 |
| − | 44 50 1 0 0 0 0 | + | 44 50 1 0 0 0 0 |
| − | 47 51 1 0 0 0 0 | + | 47 51 1 0 0 0 0 |
| − | 51 52 1 0 0 0 0 | + | 51 52 1 0 0 0 0 |
| − | 45 19 1 0 0 0 0 | + | 45 19 1 0 0 0 0 |
| − | 41 53 1 0 0 0 0 | + | 41 53 1 0 0 0 0 |
| − | 53 54 2 0 0 0 0 | + | 53 54 2 0 0 0 0 |
| − | 53 55 1 0 0 0 0 | + | 53 55 1 0 0 0 0 |
| − | 55 56 2 0 0 0 0 | + | 55 56 2 0 0 0 0 |
| − | 56 57 1 0 0 0 0 | + | 56 57 1 0 0 0 0 |
| − | 57 58 2 0 0 0 0 | + | 57 58 2 0 0 0 0 |
| − | 58 59 1 0 0 0 0 | + | 58 59 1 0 0 0 0 |
| − | 59 60 2 0 0 0 0 | + | 59 60 2 0 0 0 0 |
| − | 60 61 1 0 0 0 0 | + | 60 61 1 0 0 0 0 |
| − | 61 62 2 0 0 0 0 | + | 61 62 2 0 0 0 0 |
| − | 62 57 1 0 0 0 0 | + | 62 57 1 0 0 0 0 |
| − | 60 63 1 0 0 0 0 | + | 60 63 1 0 0 0 0 |
| − | 35 64 1 0 0 0 0 | + | 35 64 1 0 0 0 0 |
| − | 64 65 1 0 0 0 0 | + | 64 65 1 0 0 0 0 |
| − | 66 67 2 0 0 0 0 | + | 66 67 2 0 0 0 0 |
| − | 66 68 1 0 0 0 0 | + | 66 68 1 0 0 0 0 |
| − | 68 69 2 0 0 0 0 | + | 68 69 2 0 0 0 0 |
| − | 69 70 1 0 0 0 0 | + | 69 70 1 0 0 0 0 |
| − | 66 65 1 0 0 0 0 | + | 66 65 1 0 0 0 0 |
| − | 70 71 2 0 0 0 0 | + | 70 71 2 0 0 0 0 |
| − | 71 72 1 0 0 0 0 | + | 71 72 1 0 0 0 0 |
| − | 72 73 2 0 0 0 0 | + | 72 73 2 0 0 0 0 |
| − | 73 74 1 0 0 0 0 | + | 73 74 1 0 0 0 0 |
| − | 74 75 2 0 0 0 0 | + | 74 75 2 0 0 0 0 |
| − | 75 70 1 0 0 0 0 | + | 75 70 1 0 0 0 0 |
| − | 73 76 1 0 0 0 0 | + | 73 76 1 0 0 0 0 |
| − | 52 77 1 0 0 0 0 | + | 52 77 1 0 0 0 0 |
| − | 77 78 2 0 0 0 0 | + | 77 78 2 0 0 0 0 |
| − | 77 79 1 0 0 0 0 | + | 77 79 1 0 0 0 0 |
| − | 79 80 1 0 0 0 0 | + | 79 80 1 0 0 0 0 |
| − | 80 81 1 0 0 0 0 | + | 80 81 1 0 0 0 0 |
| − | 80 82 2 0 0 0 0 | + | 80 82 2 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 3 80 82 81 | + | M SAL 1 3 80 82 81 |
| − | M SBL 1 1 87 | + | M SBL 1 1 87 |
| − | M SMT 1 COOH | + | M SMT 1 COOH |
| − | M SVB 1 87 -4.1026 2.7589 | + | M SVB 1 87 -4.1026 2.7589 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AACGL0076 | + | ID FL7AACGL0076 |
| − | KNApSAcK_ID C00006852 | + | KNApSAcK_ID C00006852 |
| − | NAME Cyanidin 3-(6'',6'''-di-p-coumarylsophoroside)-5-(6-malonylglucoside) | + | NAME Cyanidin 3-(6'',6'''-di-p-coumarylsophoroside)-5-(6-malonylglucoside) |
| − | CAS_RN 176260-03-0 | + | CAS_RN 176260-03-0 |
| − | FORMULA C54H55O28 | + | FORMULA C54H55O28 |
| − | EXACTMASS 1151.287986176 | + | EXACTMASS 1151.287986176 |
| − | AVERAGEMASS 1151.9977 | + | AVERAGEMASS 1151.9977 |
| − | SMILES [C@@H]([C@H]8O)([C@@H](OC(COC(=O)CC(O)=O)[C@H](O)8)Oc(c1)c(c3)c([o+1]c(c(O[C@@H](C(O[C@@H](O6)[C@H](O)[C@@H]([C@@H](C(COC(=O)C=Cc(c7)ccc(c7)O)6)O)O)5)O[C@@H]([C@H](O)C5O)COC(=O)C=Cc(c4)ccc(O)c4)3)c(c2)cc(c(c2)O)O)cc1O)O | + | SMILES [C@@H]([C@H]8O)([C@@H](OC(COC(=O)CC(O)=O)[C@H](O)8)Oc(c1)c(c3)c([o+1]c(c(O[C@@H](C(O[C@@H](O6)[C@H](O)[C@@H]([C@@H](C(COC(=O)C=Cc(c7)ccc(c7)O)6)O)O)5)O[C@@H]([C@H](O)C5O)COC(=O)C=Cc(c4)ccc(O)c4)3)c(c2)cc(c(c2)O)O)cc1O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
82 89 0 0 0 0 0 0 0 0999 V2000
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-1.5003 2.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0566 2.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3877 1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3877 2.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9440 2.4498 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
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M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 80 82 81
M SBL 1 1 87
M SMT 1 COOH
M SVB 1 87 -4.1026 2.7589
S SKP 8
ID FL7AACGL0076
KNApSAcK_ID C00006852
NAME Cyanidin 3-(6'',6'''-di-p-coumarylsophoroside)-5-(6-malonylglucoside)
CAS_RN 176260-03-0
FORMULA C54H55O28
EXACTMASS 1151.287986176
AVERAGEMASS 1151.9977
SMILES [C@@H]([C@H]8O)([C@@H](OC(COC(=O)CC(O)=O)[C@H](O)8)Oc(c1)c(c3)c([o+1]c(c(O[C@@H](C(O[C@@H](O6)[C@H](O)[C@@H]([C@@H](C(COC(=O)C=Cc(c7)ccc(c7)O)6)O)O)5)O[C@@H]([C@H](O)C5O)COC(=O)C=Cc(c4)ccc(O)c4)3)c(c2)cc(c(c2)O)O)cc1O)O
M END
