Mol:FL7AAAGL0031
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 48 52 0 0 0 0 0 0 0 0999 V2000 | + | 48 52 0 0 0 0 0 0 0 0999 V2000 |
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− | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
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− | 35 41 1 0 0 0 0 | + | 35 41 1 0 0 0 0 |
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− | 46 48 2 0 0 0 0 | + | 46 48 2 0 0 0 0 |
− | 19 28 1 0 0 0 0 | + | 19 28 1 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL7AAAGL0031 | + | ID FL7AAAGL0031 |
− | KNApSAcK_ID C00006770 | + | KNApSAcK_ID C00006770 |
− | NAME Pelargonidin 3,5-di-(6-acetylglucoside) | + | NAME Pelargonidin 3,5-di-(6-acetylglucoside) |
− | CAS_RN 161992-99-0 | + | CAS_RN 161992-99-0 |
− | FORMULA C31H35O17 | + | FORMULA C31H35O17 |
− | EXACTMASS 679.187424694 | + | EXACTMASS 679.187424694 |
− | AVERAGEMASS 679.5994000000001 | + | AVERAGEMASS 679.5994000000001 |
− | SMILES [o+1](c3c(c5)ccc(O)c5)c(c1)c(cc3OC(O4)C(C(O)C(C4COC(C)=O)O)O)c(OC(C2O)OC(COC(C)=O)C(O)C(O)2)cc1O | + | SMILES [o+1](c3c(c5)ccc(O)c5)c(c1)c(cc3OC(O4)C(C(O)C(C4COC(C)=O)O)O)c(OC(C2O)OC(COC(C)=O)C(O)C(O)2)cc1O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 48 52 0 0 0 0 0 0 0 0999 V2000 -1.8600 1.0100 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8600 0.3676 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3037 0.0465 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7474 0.3676 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7474 1.0100 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3037 1.3312 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1911 0.0465 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3652 0.3676 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3652 1.0100 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1911 1.3312 -0.1222 O 0 3 0 0 0 0 0 0 0 0 0 0 0.9213 1.3311 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 1.0037 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0553 1.3311 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0553 1.9857 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 2.3131 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 1.9857 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 1.3311 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6221 2.3130 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3037 -0.5957 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -0.4140 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3914 0.2402 0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7616 0.8574 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4034 0.4950 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7616 1.5589 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3451 -0.8949 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0010 -1.3491 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5055 -1.1564 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0273 -1.1512 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3748 -0.8037 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 -0.9855 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7298 -1.1170 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5374 -1.3752 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2215 -1.6330 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4179 -0.4485 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0213 -0.2386 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 -0.7596 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2989 -0.5943 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8809 -0.7596 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1818 -0.2386 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6033 -0.4039 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4626 -0.3883 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8414 0.0087 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6158 -0.4892 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4325 -0.7596 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 -1.4522 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 -1.9600 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2208 -2.3131 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4034 -2.2897 -0.1222 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 2 0 0 0 0 22 24 1 0 0 0 0 25 26 1 1 0 0 0 26 27 1 1 0 0 0 28 27 1 1 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 25 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 30 34 1 0 0 0 0 34 21 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 1 0 0 0 37 38 1 1 0 0 0 39 38 1 1 0 0 0 39 40 1 0 0 0 0 40 35 1 0 0 0 0 35 41 1 0 0 0 0 40 42 1 0 0 0 0 39 43 1 0 0 0 0 38 44 1 0 0 0 0 36 20 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 19 28 1 0 0 0 0 S SKP 8 ID FL7AAAGL0031 KNApSAcK_ID C00006770 NAME Pelargonidin 3,5-di-(6-acetylglucoside) CAS_RN 161992-99-0 FORMULA C31H35O17 EXACTMASS 679.187424694 AVERAGEMASS 679.5994000000001 SMILES [o+1](c3c(c5)ccc(O)c5)c(c1)c(cc3OC(O4)C(C(O)C(C4COC(C)=O)O)O)c(OC(C2O)OC(COC(C)=O)C(O)C(O)2)cc1O M END