Mol:FL7AAAGL0017
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 |
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− | 3.2348 -2.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2348 -2.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
− | 32 33 2 0 0 0 0 | + | 32 33 2 0 0 0 0 |
− | 32 34 1 0 0 0 0 | + | 32 34 1 0 0 0 0 |
− | 34 35 2 0 0 0 0 | + | 34 35 2 0 0 0 0 |
− | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
− | 36 37 2 0 0 0 0 | + | 36 37 2 0 0 0 0 |
− | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
− | 38 39 2 0 0 0 0 | + | 38 39 2 0 0 0 0 |
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− | 41 36 1 0 0 0 0 | + | 41 36 1 0 0 0 0 |
− | 39 42 1 0 0 0 0 | + | 39 42 1 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL7AAAGL0017 | + | ID FL7AAAGL0017 |
− | KNApSAcK_ID C00006756 | + | KNApSAcK_ID C00006756 |
− | NAME Pelargonidin 3-p-coumarylglucoside | + | NAME Pelargonidin 3-p-coumarylglucoside |
− | CAS_RN - | + | CAS_RN - |
− | FORMULA C30H27O12 | + | FORMULA C30H27O12 |
− | EXACTMASS 579.150251328 | + | EXACTMASS 579.150251328 |
− | AVERAGEMASS 579.52818 | + | AVERAGEMASS 579.52818 |
− | SMILES OC(C(Oc(c(c(c5)ccc(O)c5)3)cc(c4O)c(cc(O)c4)[o+1]3)1)C(O)C(O)C(COC(C=Cc(c2)ccc(O)c2)=O)O1 | + | SMILES OC(C(Oc(c(c(c5)ccc(O)c5)3)cc(c4O)c(cc(O)c4)[o+1]3)1)C(O)C(O)C(COC(C=Cc(c2)ccc(O)c2)=O)O1 |
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 -4.4579 1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4579 0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9016 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3453 0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3453 1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9016 1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 1.5353 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -1.6766 1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1097 1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 2.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1097 2.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6766 2.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0140 1.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0241 2.5171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9016 -0.3916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8166 -0.1489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3138 -0.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 -0.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 -0.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4527 -0.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 -0.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 -0.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 -0.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3469 0.2087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1282 -0.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0024 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 -1.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 -1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 -2.0452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -1.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5719 -2.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 -2.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 -2.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1248 -2.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4214 -2.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1248 -1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 -1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 -2.0034 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 1 17 1 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 20 8 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 24 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 36 1 0 0 0 0 39 42 1 0 0 0 0 S SKP 8 ID FL7AAAGL0017 KNApSAcK_ID C00006756 NAME Pelargonidin 3-p-coumarylglucoside CAS_RN - FORMULA C30H27O12 EXACTMASS 579.150251328 AVERAGEMASS 579.52818 SMILES OC(C(Oc(c(c(c5)ccc(O)c5)3)cc(c4O)c(cc(O)c4)[o+1]3)1)C(O)C(O)C(COC(C=Cc(c2)ccc(O)c2)=O)O1 M END