Mol:FL5FAAGS0057
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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− | -3.6204 0.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6204 0.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | -0.6948 2.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6948 2.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 0.4392 2.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4392 2.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1278 3.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1278 3.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6948 2.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6948 2.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.0641 -0.0288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0641 -0.0288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2329 3.0557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2329 3.0557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.1154 1.8981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1154 1.8981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | -0.0473 -0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0473 -0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5809 -0.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5809 -0.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3815 -0.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3815 -0.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5809 0.5090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5809 0.5090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 0.5809 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5809 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0018 -0.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0018 -0.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6683 0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6683 0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0225 0.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0225 0.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9208 -0.2632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9208 -0.2632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5160 -1.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5160 -1.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.0573 -1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0573 -1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5160 -2.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5160 -2.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8826 -2.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8826 -2.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5770 -2.5914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5770 -2.5914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4931 -2.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4931 -2.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7855 -2.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7855 -2.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4282 -2.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4282 -2.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7094 -3.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7094 -3.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.2718 -3.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2718 -3.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5530 -2.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5530 -2.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.2718 -2.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2718 -2.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7094 -2.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7094 -2.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.1154 -2.5686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1154 -2.5686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 2 3 2 0 0 0 0 | + | 2 3 2 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 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
− | 8 9 2 0 0 0 0 | + | 8 9 2 0 0 0 0 |
− | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
− | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
− | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
− | 9 12 1 0 0 0 0 | + | 9 12 1 0 0 0 0 |
− | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
− | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
− | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
− | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
− | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
− | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
− | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
− | 19 15 1 0 0 0 0 | + | 19 15 1 0 0 0 0 |
− | 20 1 1 0 0 0 0 | + | 20 1 1 0 0 0 0 |
− | 21 8 1 0 0 0 0 | + | 21 8 1 0 0 0 0 |
− | 4 3 1 0 0 0 0 | + | 4 3 1 0 0 0 0 |
− | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
− | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
− | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
− | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
− | 26 27 1 1 0 0 0 | + | 26 27 1 1 0 0 0 |
− | 27 22 1 1 0 0 0 | + | 27 22 1 1 0 0 0 |
− | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
− | 22 29 1 0 0 0 0 | + | 22 29 1 0 0 0 0 |
− | 23 30 1 0 0 0 0 | + | 23 30 1 0 0 0 0 |
− | 24 31 1 0 0 0 0 | + | 24 31 1 0 0 0 0 |
− | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
− | 28 32 1 0 0 0 0 | + | 28 32 1 0 0 0 0 |
− | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
− | 32 34 2 0 0 0 0 | + | 32 34 2 0 0 0 0 |
− | 29 35 1 0 0 0 0 | + | 29 35 1 0 0 0 0 |
− | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
− | 35 37 2 0 0 0 0 | + | 35 37 2 0 0 0 0 |
− | 30 38 1 0 0 0 0 | + | 30 38 1 0 0 0 0 |
− | 38 39 2 0 0 0 0 | + | 38 39 2 0 0 0 0 |
− | 38 40 1 0 0 0 0 | + | 38 40 1 0 0 0 0 |
− | 40 41 2 0 0 0 0 | + | 40 41 2 0 0 0 0 |
− | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
− | 42 43 2 0 0 0 0 | + | 42 43 2 0 0 0 0 |
− | 43 44 1 0 0 0 0 | + | 43 44 1 0 0 0 0 |
− | 44 45 2 0 0 0 0 | + | 44 45 2 0 0 0 0 |
− | 45 46 1 0 0 0 0 | + | 45 46 1 0 0 0 0 |
− | 46 47 2 0 0 0 0 | + | 46 47 2 0 0 0 0 |
− | 47 42 1 0 0 0 0 | + | 47 42 1 0 0 0 0 |
− | 45 48 1 0 0 0 0 | + | 45 48 1 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL5FAAGS0057 | + | ID FL5FAAGS0057 |
− | KNApSAcK_ID C00005870 | + | KNApSAcK_ID C00005870 |
− | NAME Kaempferol 3-(2'',3''-diacetyl-4''-p-coumarylrhamnoside | + | NAME Kaempferol 3-(2'',3''-diacetyl-4''-p-coumarylrhamnoside |
− | CAS_RN 128941-61-7 | + | CAS_RN 128941-61-7 |
− | FORMULA C34H30O14 | + | FORMULA C34H30O14 |
− | EXACTMASS 662.163555668 | + | EXACTMASS 662.163555668 |
− | AVERAGEMASS 662.5935999999999 | + | AVERAGEMASS 662.5935999999999 |
− | SMILES C(C(OC(C=Cc(c5)ccc(O)c5)=O)4)(OC(C(OC(C)=O)C(OC(C)=O)4)OC(C2=O)=C(Oc(c3)c(c(O)cc3O)2)c(c1)ccc(O)c1)C | + | SMILES C(C(OC(C=Cc(c5)ccc(O)c5)=O)4)(OC(C(OC(C)=O)C(OC(C)=O)4)OC(C2=O)=C(Oc(c3)c(c(O)cc3O)2)c(c1)ccc(O)c1)C |
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 -3.6204 1.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6204 0.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0641 0.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5078 0.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5078 1.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0641 1.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9515 0.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 0.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 1.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9515 1.8981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9515 0.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6948 2.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1278 1.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4392 2.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4392 2.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1278 3.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6948 2.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0641 -0.0288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2329 3.0557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1154 1.8981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8319 0.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 -0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5809 -0.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3815 -0.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5809 0.5090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 0.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1519 0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9223 0.1742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 -1.1297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5809 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0018 -0.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0225 0.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9208 -0.2632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 -1.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0573 -1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 -2.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 -2.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 -2.5914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4931 -2.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7855 -2.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4282 -2.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7094 -3.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2718 -3.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 -2.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2718 -2.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7094 -2.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1154 -2.5686 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 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 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 3 18 1 0 0 0 0 19 15 1 0 0 0 0 20 1 1 0 0 0 0 21 8 1 0 0 0 0 4 3 1 0 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 1 0 0 0 27 22 1 1 0 0 0 27 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 26 21 1 0 0 0 0 28 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 29 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 30 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 42 1 0 0 0 0 45 48 1 0 0 0 0 S SKP 8 ID FL5FAAGS0057 KNApSAcK_ID C00005870 NAME Kaempferol 3-(2'',3''-diacetyl-4''-p-coumarylrhamnoside CAS_RN 128941-61-7 FORMULA C34H30O14 EXACTMASS 662.163555668 AVERAGEMASS 662.5935999999999 SMILES C(C(OC(C=Cc(c5)ccc(O)c5)=O)4)(OC(C(OC(C)=O)C(OC(C)=O)4)OC(C2=O)=C(Oc(c3)c(c(O)cc3O)2)c(c1)ccc(O)c1)C M END