Mol:FL7AAGGA0006
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 44 48 0 0 0 0 0 0 0 0999 V2000 | + | 44 48 0 0 0 0 0 0 0 0999 V2000 |
− | -3.2559 1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2559 1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.2559 0.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2559 0.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5414 0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5414 0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.8270 0.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8270 0.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.8270 1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8270 1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5414 1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5414 1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1125 0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1125 0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3981 0.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3981 0.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3981 1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3981 1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1125 1.8417 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -1.1125 1.8417 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
− | 0.3161 1.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3161 1.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0443 1.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0443 1.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7725 1.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7725 1.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7725 2.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7725 2.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0443 3.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0443 3.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3161 2.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3161 2.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.9701 1.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9701 1.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5005 3.1026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5005 3.1026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5414 -0.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5414 -0.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.1363 -0.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1363 -0.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0443 3.9433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0443 3.9433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9383 -0.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9383 -0.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4542 -0.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4542 -0.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1972 -0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1972 -0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9140 -0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9140 -0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3930 0.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3930 0.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7432 -0.3234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7432 -0.3234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6101 -0.7148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6101 -0.7148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5637 -0.9171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5637 -0.9171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3381 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3381 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.4137 -1.4061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4137 -1.4061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8412 -1.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8412 -1.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4652 -2.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4652 -2.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8412 -3.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8412 -3.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.5932 -3.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5932 -3.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9692 -2.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9692 -2.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.5932 -1.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5932 -1.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7197 -2.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7197 -2.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9685 -3.9433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9685 -3.9433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4660 -3.9433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4660 -3.9433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9405 -1.2259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9405 -1.2259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4993 1.4218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4993 1.4218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.0525 -0.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0525 -0.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.9701 -0.6038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9701 -0.6038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 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 |
− | 15 21 1 0 0 0 0 | + | 15 21 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 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
− | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
− | 23 28 1 0 0 0 0 | + | 23 28 1 0 0 0 0 |
− | 24 29 1 0 0 0 0 | + | 24 29 1 0 0 0 0 |
− | 20 22 1 0 0 0 0 | + | 20 22 1 0 0 0 0 |
− | 28 30 1 0 0 0 0 | + | 28 30 1 0 0 0 0 |
− | 30 31 2 0 0 0 0 | + | 30 31 2 0 0 0 0 |
− | 30 32 1 0 0 0 0 | + | 30 32 1 0 0 0 0 |
− | 32 33 2 0 0 0 0 | + | 32 33 2 0 0 0 0 |
− | 33 34 1 0 0 0 0 | + | 33 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 32 1 0 0 0 0 | + | 37 32 1 0 0 0 0 |
− | 36 38 1 0 0 0 0 | + | 36 38 1 0 0 0 0 |
− | 35 39 1 0 0 0 0 | + | 35 39 1 0 0 0 0 |
− | 34 40 1 0 0 0 0 | + | 34 40 1 0 0 0 0 |
− | 25 41 1 0 0 0 0 | + | 25 41 1 0 0 0 0 |
− | 13 42 1 0 0 0 0 | + | 13 42 1 0 0 0 0 |
− | 43 44 1 0 0 0 0 | + | 43 44 1 0 0 0 0 |
− | 26 43 1 0 0 0 0 | + | 26 43 1 0 0 0 0 |
− | M CHG 1 10 1 | + | M CHG 1 10 1 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 2 43 44 | + | M SAL 1 2 43 44 |
− | M SBL 1 1 48 | + | M SBL 1 1 48 |
− | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
− | M SBV 1 48 -0.6594 0.0936 | + | M SBV 1 48 -0.6594 0.0936 |
− | S SKP 5 | + | S SKP 5 |
− | ID FL7AAGGA0006 | + | ID FL7AAGGA0006 |
− | FORMULA C28H25O16 | + | FORMULA C28H25O16 |
− | EXACTMASS 617.114259752 | + | EXACTMASS 617.114259752 |
− | AVERAGEMASS 617.4885 | + | AVERAGEMASS 617.4885 |
− | SMILES C(O)C(O1)C(C(O)C(OC(c(c5)cc(O)c(O)c5O)=O)C(Oc(c4)c([o+1]c(c43)cc(O)cc3O)c(c2)cc(c(c2O)O)O)1)O | + | SMILES C(O)C(O1)C(C(O)C(OC(c(c5)cc(O)c(O)c5O)=O)C(Oc(c4)c([o+1]c(c43)cc(O)cc3O)c(c2)cc(c(c2O)O)O)1)O |
M END | M END | ||
− |
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 44 48 0 0 0 0 0 0 0 0999 V2000 -3.2559 1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2559 0.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5414 0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 0.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5414 1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3981 0.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3981 1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 1.8417 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.3161 1.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0443 1.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7725 1.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7725 2.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0443 3.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3161 2.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9701 1.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 3.1026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5414 -0.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1363 -0.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0443 3.9433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9383 -0.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -0.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 -0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9140 -0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3930 0.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 -0.3234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6101 -0.7148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 -0.9171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3381 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 -1.4061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8412 -1.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4652 -2.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8412 -3.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5932 -3.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9692 -2.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5932 -1.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7197 -2.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9685 -3.9433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 -3.9433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9405 -1.2259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4993 1.4218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 -0.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9701 -0.6038 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 23 28 1 0 0 0 0 24 29 1 0 0 0 0 20 22 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 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 32 1 0 0 0 0 36 38 1 0 0 0 0 35 39 1 0 0 0 0 34 40 1 0 0 0 0 25 41 1 0 0 0 0 13 42 1 0 0 0 0 43 44 1 0 0 0 0 26 43 1 0 0 0 0 M CHG 1 10 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 43 44 M SBL 1 1 48 M SMT 1 CH2OH M SBV 1 48 -0.6594 0.0936 S SKP 5 ID FL7AAGGA0006 FORMULA C28H25O16 EXACTMASS 617.114259752 AVERAGEMASS 617.4885 SMILES C(O)C(O1)C(C(O)C(OC(c(c5)cc(O)c(O)c5O)=O)C(Oc(c4)c([o+1]c(c43)cc(O)cc3O)c(c2)cc(c(c2O)O)O)1)O M END