Mol:PR100453
From Metabolomics.JP
(Difference between revisions)
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− | ACD/Labs08070915152D | + | ACD/Labs08070915152D |
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− | 31 34 0 0 0 0 0 0 0 0 2 V2000 | + | 31 34 0 0 0 0 0 0 0 0 2 V2000 |
− | 16.7171 -6.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.7171 -6.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 16.7171 -7.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.7171 -7.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 17.5498 -8.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.5498 -8.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 18.3824 -7.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.3824 -7.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 18.3824 -6.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.3824 -6.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 17.5498 -6.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.5498 -6.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 19.2151 -8.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.2151 -8.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.0477 -7.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.0477 -7.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.0477 -6.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.0477 -6.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 19.2151 -6.3055 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | 19.2151 -6.3055 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
− | 20.0889 -9.6572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.0889 -9.6572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.0889 -10.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.0889 -10.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.9215 -11.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.9215 -11.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.7542 -10.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.7542 -10.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.7542 -9.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.7542 -9.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.9215 -9.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.9215 -9.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.9215 -8.2150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.9215 -8.2150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 22.5868 -9.1764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.5868 -9.1764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 22.5868 -11.0993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.5868 -11.0993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 17.5498 -9.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.5498 -9.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 15.8845 -6.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.8845 -6.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.8803 -6.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.8803 -6.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.7130 -6.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.7130 -6.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 22.5456 -6.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.5456 -6.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 22.5456 -5.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.5456 -5.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.7130 -4.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.7130 -4.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.8803 -5.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.8803 -5.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.7130 -3.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.7130 -3.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 22.5456 -3.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.5456 -3.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 23.3782 -4.8633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.3782 -4.8633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.9215 -12.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.9215 -12.0608 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 |
− | 11 12 1 0 0 0 0 | + | 11 12 1 0 0 0 0 |
− | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
− | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
− | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
− | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
− | 16 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
− | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
− | 15 18 1 0 0 0 0 | + | 15 18 1 0 0 0 0 |
− | 14 19 1 0 0 0 0 | + | 14 19 1 0 0 0 0 |
− | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
− | 1 21 1 0 0 0 0 | + | 1 21 1 0 0 0 0 |
− | 9 22 1 0 0 0 0 | + | 9 22 1 0 0 0 0 |
− | 22 23 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
− | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
− | 24 25 2 0 0 0 0 | + | 24 25 2 0 0 0 0 |
− | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
− | 26 27 2 0 0 0 0 | + | 26 27 2 0 0 0 0 |
− | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
− | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
− | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
− | 25 30 1 0 0 0 0 | + | 25 30 1 0 0 0 0 |
− | 17 8 1 0 0 0 0 | + | 17 8 1 0 0 0 0 |
− | 13 31 1 0 0 0 0 | + | 13 31 1 0 0 0 0 |
− | M CHG 1 10 1 | + | M CHG 1 10 1 |
− | S SKP | + | S SKP 7 |
− | CAS_RN 792124-58-4 | + | CAS_RN 792124-58-4 |
− | NAME Peonidin-3-O-alpha-arabinopyranoside | + | NAME Peonidin-3-O-alpha-arabinopyranoside |
+ | ID PR100453 | ||
+ | FORMULA C21H21O10 | ||
+ | EXACTMASS 433.113471892 | ||
+ | AVERAGEMASS 433.38544 | ||
+ | SMILES COc(c(O)4)cc(cc4)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/Labs08070915152D 31 34 0 0 0 0 0 0 0 0 2 V2000 16.7171 -6.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7171 -7.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5498 -8.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3824 -7.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3824 -6.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5498 -6.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2151 -8.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0477 -7.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0477 -6.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2151 -6.3055 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 20.0889 -9.6572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0889 -10.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9215 -11.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7542 -10.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7542 -9.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9215 -9.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9215 -8.2150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5868 -9.1764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5868 -11.0993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5498 -9.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8845 -6.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8803 -6.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7130 -6.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5456 -6.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5456 -5.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7130 -4.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8803 -5.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7130 -3.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5456 -3.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3782 -4.8633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9215 -12.0608 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 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 11 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 1 21 1 0 0 0 0 9 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 25 30 1 0 0 0 0 17 8 1 0 0 0 0 13 31 1 0 0 0 0 M CHG 1 10 1 S SKP 7 CAS_RN 792124-58-4 NAME Peonidin-3-O-alpha-arabinopyranoside ID PR100453 FORMULA C21H21O10 EXACTMASS 433.113471892 AVERAGEMASS 433.38544 SMILES COc(c(O)4)cc(cc4)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