Mol:FL7AACGL0047
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
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− | 53 55 2 0 0 0 0 | + | 53 55 2 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL7AACGL0047 | + | ID FL7AACGL0047 |
− | KNApSAcK_ID C00006818 | + | KNApSAcK_ID C00006818 |
− | NAME Cyanidin 3,5-di-(6-malonylglucoside) | + | NAME Cyanidin 3,5-di-(6-malonylglucoside) |
− | CAS_RN - | + | CAS_RN - |
− | FORMULA C33H35O22 | + | FORMULA C33H35O22 |
− | EXACTMASS 783.1619978040001 | + | EXACTMASS 783.1619978040001 |
− | AVERAGEMASS 783.6178 | + | AVERAGEMASS 783.6178 |
− | SMILES c(c5)(O)c(cc(c5)c(c(OC(C4O)OC(COC(=O)CC(O)=O)C(C(O)4)O)1)[o+1]c(c2)c(c(OC(O3)C(O)C(O)C(O)C3COC(CC(O)=O)=O)cc(O)2)c1)O | + | SMILES c(c5)(O)c(cc(c5)c(c(OC(C4O)OC(COC(=O)CC(O)=O)C(C(O)4)O)1)[o+1]c(c2)c(c(OC(O3)C(O)C(O)C(O)C3COC(CC(O)=O)=O)cc(O)2)c1)O |
M END | M END | ||
− |
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 55 59 0 0 0 0 0 0 0 0999 V2000 -2.4676 0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4676 -0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9113 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 -0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9113 0.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 -0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 0.8997 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.3137 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 1.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3137 1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0237 0.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0144 1.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9113 -1.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1737 -0.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 2.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0701 -1.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6989 -1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1644 -1.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6487 -1.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0234 -1.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4910 -1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5839 -1.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2775 -1.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -2.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9559 -0.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 -0.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1334 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7119 -0.7989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2939 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5948 -0.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0162 -0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 -0.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2544 -0.1960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2981 -0.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7612 -1.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3506 -1.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7612 -2.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0187 -1.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0187 -2.5162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4340 -1.6246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9559 -0.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4490 0.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9068 -0.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4490 0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9420 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4340 0.6081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9420 1.4600 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 15 21 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 27 1 0 0 0 0 27 22 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 27 31 1 0 0 0 0 25 19 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 34 35 1 1 0 0 0 36 35 1 1 0 0 0 36 37 1 0 0 0 0 37 32 1 0 0 0 0 32 38 1 0 0 0 0 37 39 1 0 0 0 0 36 40 1 0 0 0 0 35 41 1 0 0 0 0 33 20 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 31 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 S SKP 8 ID FL7AACGL0047 KNApSAcK_ID C00006818 NAME Cyanidin 3,5-di-(6-malonylglucoside) CAS_RN - FORMULA C33H35O22 EXACTMASS 783.1619978040001 AVERAGEMASS 783.6178 SMILES c(c5)(O)c(cc(c5)c(c(OC(C4O)OC(COC(=O)CC(O)=O)C(C(O)4)O)1)[o+1]c(c2)c(c(OC(O3)C(O)C(O)C(O)C3COC(CC(O)=O)=O)cc(O)2)c1)O M END