Mol:PR100455
From Metabolomics.JP
(Difference between revisions)
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− | ACD/Labs08070914192D | + | ACD/Labs08070914192D |
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− | 34 37 0 0 1 0 0 0 0 0 2 V2000 | + | 34 37 0 0 1 0 0 0 0 0 2 V2000 |
− | 20.2324 -7.1548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.2324 -7.1548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.0083 -7.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.0083 -7.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.0083 -8.4341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.0083 -8.4341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.7256 -7.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.7256 -7.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.7256 -8.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.7256 -8.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 22.4359 -7.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.4359 -7.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.7256 -6.3721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.7256 -6.3721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 22.4359 -8.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.4359 -8.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.7256 -9.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.7256 -9.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 23.1531 -7.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.1531 -7.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 23.1531 -8.8445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.1531 -8.8445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.0118 -10.0859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.0118 -10.0859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.2372 -5.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.2372 -5.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 19.5165 -5.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.5165 -5.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.9510 -5.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.9510 -5.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.2372 -4.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.2372 -4.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 18.7993 -5.4857 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | 18.7993 -5.4857 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
− | 19.5131 -6.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.5131 -6.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.6717 -5.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.6717 -5.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.9579 -4.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.9579 -4.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 18.0786 -5.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.0786 -5.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 18.7924 -7.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.7924 -7.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.6751 -4.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.6751 -4.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 22.3855 -5.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.3855 -5.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.9613 -3.4201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.9613 -3.4201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 18.0751 -6.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.0751 -6.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 17.3613 -5.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.3613 -5.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 22.3924 -4.2581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.3924 -4.2581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 23.1027 -5.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.1027 -5.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 17.3613 -7.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.3613 -7.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 16.6475 -5.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.6475 -5.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 16.6475 -6.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.6475 -6.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 17.3648 -7.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.3648 -7.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 15.9268 -5.4822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.9268 -5.4822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6 10 1 1 0 0 0 | + | 6 10 1 1 0 0 0 |
− | 8 11 1 6 0 0 0 | + | 8 11 1 6 0 0 0 |
− | 9 12 1 0 0 0 0 | + | 9 12 1 0 0 0 0 |
− | 6 8 1 0 0 0 0 | + | 6 8 1 0 0 0 0 |
− | 2 1 1 1 0 0 0 | + | 2 1 1 1 0 0 0 |
− | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
− | 2 4 1 0 0 0 0 | + | 2 4 1 0 0 0 0 |
− | 3 5 1 0 0 0 0 | + | 3 5 1 0 0 0 0 |
− | 4 6 1 0 0 0 0 | + | 4 6 1 0 0 0 0 |
− | 4 7 1 6 0 0 0 | + | 4 7 1 6 0 0 0 |
− | 5 8 1 0 0 0 0 | + | 5 8 1 0 0 0 0 |
− | 5 9 1 1 0 0 0 | + | 5 9 1 1 0 0 0 |
− | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
− | 13 15 2 0 0 0 0 | + | 13 15 2 0 0 0 0 |
− | 13 16 1 0 0 0 0 | + | 13 16 1 0 0 0 0 |
− | 14 17 2 0 0 0 0 | + | 14 17 2 0 0 0 0 |
− | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
− | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
− | 16 20 2 0 0 0 0 | + | 16 20 2 0 0 0 0 |
− | 17 21 1 0 0 0 0 | + | 17 21 1 0 0 0 0 |
− | 18 22 2 0 0 0 0 | + | 18 22 2 0 0 0 0 |
− | 18 1 1 0 0 0 0 | + | 18 1 1 0 0 0 0 |
− | 19 23 2 0 0 0 0 | + | 19 23 2 0 0 0 0 |
− | 19 24 1 0 0 0 0 | + | 19 24 1 0 0 0 0 |
− | 20 25 1 0 0 0 0 | + | 20 25 1 0 0 0 0 |
− | 21 26 2 0 0 0 0 | + | 21 26 2 0 0 0 0 |
− | 21 27 1 0 0 0 0 | + | 21 27 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 |
− | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
− | 27 31 2 0 0 0 0 | + | 27 31 2 0 0 0 0 |
− | 30 32 2 0 0 0 0 | + | 30 32 2 0 0 0 0 |
− | 30 33 1 0 0 0 0 | + | 30 33 1 0 0 0 0 |
− | 31 34 1 0 0 0 0 | + | 31 34 1 0 0 0 0 |
− | 20 23 1 0 0 0 0 | + | 20 23 1 0 0 0 0 |
− | 22 26 1 0 0 0 0 | + | 22 26 1 0 0 0 0 |
− | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
− | M CHG 1 17 1 | + | M CHG 1 17 1 |
− | S SKP | + | S SKP 7 |
− | CAS_RN 71991-88-3 | + | CAS_RN 71991-88-3 |
− | NAME Petunidin-3-O-beta-glucopyranoside | + | NAME Petunidin-3-O-beta-glucopyranoside |
+ | ID PR100455 | ||
+ | FORMULA C22H23O12 | ||
+ | EXACTMASS 479.1189512 | ||
+ | AVERAGEMASS 479.41082 | ||
+ | SMILES OCC(O1)C(O)C(O)C(O)C1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(OC)c(O)c(O)2 | ||
M END | M END |
Latest revision as of 16:44, 14 January 2011
ACD/Labs08070914192D 34 37 0 0 1 0 0 0 0 0 2 V2000 20.2324 -7.1548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0083 -7.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0083 -8.4341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7256 -7.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7256 -8.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4359 -7.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7256 -6.3721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4359 -8.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7256 -9.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1531 -7.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1531 -8.8445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0118 -10.0859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2372 -5.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5165 -5.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9510 -5.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2372 -4.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7993 -5.4857 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 19.5131 -6.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6717 -5.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9579 -4.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0786 -5.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7924 -7.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6751 -4.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3855 -5.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9613 -3.4201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0751 -6.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3613 -5.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3924 -4.2581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1027 -5.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3613 -7.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6475 -5.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6475 -6.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3648 -7.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9268 -5.4822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 10 1 1 0 0 0 8 11 1 6 0 0 0 9 12 1 0 0 0 0 6 8 1 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 6 0 0 0 5 8 1 0 0 0 0 5 9 1 1 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 1 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 20 23 1 0 0 0 0 22 26 1 0 0 0 0 31 32 1 0 0 0 0 M CHG 1 17 1 S SKP 7 CAS_RN 71991-88-3 NAME Petunidin-3-O-beta-glucopyranoside ID PR100455 FORMULA C22H23O12 EXACTMASS 479.1189512 AVERAGEMASS 479.41082 SMILES OCC(O1)C(O)C(O)C(O)C1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(OC)c(O)c(O)2 M END