Mol:PR100451
From Metabolomics.JP
(Difference between revisions)
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− | ACD/Labs08070915142D | + | ACD/Labs08070915142D |
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− | 30 33 0 0 1 0 0 0 0 0 2 V2000 | + | 30 33 0 0 1 0 0 0 0 0 2 V2000 |
− | 16.7171 -6.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.7171 -6.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 16.7171 -7.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.7171 -7.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 17.5498 -7.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.5498 -7.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 18.3824 -7.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.3824 -7.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 18.3824 -6.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.3824 -6.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 17.5498 -5.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.5498 -5.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 19.2150 -7.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.2150 -7.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.0477 -7.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.0477 -7.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.0477 -6.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.0477 -6.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 19.2150 -5.8248 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | 19.2150 -5.8248 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
− | 17.5729 -8.8191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.5729 -8.8191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 15.8845 -5.8248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.8845 -5.8248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.8803 -5.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.8803 -5.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.7130 -6.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.7130 -6.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 22.5456 -5.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.5456 -5.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 22.5456 -4.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.5456 -4.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.7130 -4.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.7130 -4.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.8803 -4.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.8803 -4.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.7130 -3.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.7130 -3.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 23.3782 -4.3826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.3782 -4.3826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.8168 -10.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.8168 -10.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.8168 -9.7252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.8168 -9.7252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.9841 -9.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.9841 -9.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.1515 -9.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.1515 -9.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.1515 -10.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.1515 -10.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.9841 -11.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.9841 -11.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.9841 -12.1288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.9841 -12.1288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 19.3189 -9.2445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.3189 -9.2445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 19.3189 -11.1674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.3189 -11.1674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.0080 -7.9853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.0080 -7.9853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
− | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
− | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
− | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
− | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
− | 6 1 1 0 0 0 0 | + | 6 1 1 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 |
− | 3 11 1 0 0 0 0 | + | 3 11 1 0 0 0 0 |
− | 1 12 1 0 0 0 0 | + | 1 12 1 0 0 0 0 |
− | 9 13 1 0 0 0 0 | + | 9 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 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
− | 17 18 2 0 0 0 0 | + | 17 18 2 0 0 0 0 |
− | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
− | 17 19 1 0 0 0 0 | + | 17 19 1 0 0 0 0 |
− | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
− | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
− | 22 23 1 0 0 0 0 | + | 22 23 1 0 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 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
− | 26 27 1 1 0 0 0 | + | 26 27 1 1 0 0 0 |
− | 24 28 1 6 0 0 0 | + | 24 28 1 6 0 0 0 |
− | 25 29 1 1 0 0 0 | + | 25 29 1 1 0 0 0 |
− | 8 30 1 0 0 0 0 | + | 8 30 1 0 0 0 0 |
− | 30 23 1 0 0 0 0 | + | 30 23 1 0 0 0 0 |
− | M CHG 1 10 1 | + | M CHG 1 10 1 |
− | S SKP | + | S SKP 7 |
− | CAS_RN 324533-66-6 | + | CAS_RN 324533-66-6 |
− | NAME Cyanidin-3-O-alpha-arabinopyranoside | + | NAME Cyanidin-3-O-alpha-arabinopyranoside |
+ | ID PR100451 | ||
+ | FORMULA C20H19O10 | ||
+ | EXACTMASS 419.097821828 | ||
+ | AVERAGEMASS 419.35886000000005 | ||
+ | SMILES Oc(c4)c(O)cc(c4)c([o+1]1)c(OC(O3)C(O)C(O)C(O)C3)cc(c(O)2)c(cc(O)c2)1 | ||
M END | M END |
Latest revision as of 16:44, 14 January 2011
ACD/Labs08070915142D 30 33 0 0 1 0 0 0 0 0 2 V2000 16.7171 -6.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7171 -7.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5498 -7.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3824 -7.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3824 -6.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5498 -5.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2150 -7.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0477 -7.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0477 -6.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2150 -5.8248 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 17.5729 -8.8191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8845 -5.8248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8803 -5.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7130 -6.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5456 -5.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5456 -4.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7130 -4.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8803 -4.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7130 -3.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3782 -4.3826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8168 -10.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8168 -9.7252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9841 -9.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1515 -9.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1515 -10.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9841 -11.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9841 -12.1288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3189 -9.2445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3189 -11.1674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0080 -7.9853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 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 3 11 1 0 0 0 0 1 12 1 0 0 0 0 9 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 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 17 19 1 0 0 0 0 16 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 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 21 1 0 0 0 0 26 27 1 1 0 0 0 24 28 1 6 0 0 0 25 29 1 1 0 0 0 8 30 1 0 0 0 0 30 23 1 0 0 0 0 M CHG 1 10 1 S SKP 7 CAS_RN 324533-66-6 NAME Cyanidin-3-O-alpha-arabinopyranoside ID PR100451 FORMULA C20H19O10 EXACTMASS 419.097821828 AVERAGEMASS 419.35886000000005 SMILES Oc(c4)c(O)cc(c4)c([o+1]1)c(OC(O3)C(O)C(O)C(O)C3)cc(c(O)2)c(cc(O)c2)1 M END