Mol:PR100439
From Metabolomics.JP
(Difference between revisions)
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− | ACD/Labs08070915152D | + | ACD/Labs08070915152D |
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− | 31 34 0 0 1 0 0 0 0 0 2 V2000 | + | 31 34 0 0 1 0 0 0 0 0 2 V2000 |
− | 21.6428 -10.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.6428 -10.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.8101 -9.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.8101 -9.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.8101 -8.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.8101 -8.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.6428 -8.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.6428 -8.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 22.4754 -8.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.4754 -8.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 22.4754 -9.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.4754 -9.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.6633 -7.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.6633 -7.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 19.9775 -8.1961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.9775 -8.1961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 17.0109 -5.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.0109 -5.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 17.0109 -6.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.0109 -6.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 17.8435 -6.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.8435 -6.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 18.6762 -6.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.6762 -6.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 18.6762 -5.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.6762 -5.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 17.8435 -4.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.8435 -4.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 19.5088 -6.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.5088 -6.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.3414 -6.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.3414 -6.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 20.3414 -5.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.3414 -5.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 19.5088 -4.8339 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | 19.5088 -4.8339 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
− | 21.1741 -4.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.1741 -4.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 22.0067 -5.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.0067 -5.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 22.8393 -4.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.8393 -4.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 22.8393 -3.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.8393 -3.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 22.0067 -3.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.0067 -3.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.1741 -3.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.1741 -3.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 17.8435 -7.7183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.8435 -7.7183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 15.9426 -4.8139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.9426 -4.8139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 21.6428 -11.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.6428 -11.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 23.7977 -3.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.7977 -3.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 19.9775 -10.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.9775 -10.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 23.3080 -10.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.3080 -10.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 23.6720 -5.3147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.6720 -5.3147 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 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
− | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
− | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
− | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
− | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
− | 3 8 1 1 0 0 0 | + | 3 8 1 1 0 0 0 |
− | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
− | 10 11 1 0 0 0 0 | + | 10 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 9 1 0 0 0 0 | + | 14 9 1 0 0 0 0 |
− | 12 15 1 0 0 0 0 | + | 12 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 |
− | 19 20 2 0 0 0 0 | + | 19 20 2 0 0 0 0 |
− | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
− | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
− | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
− | 23 24 2 0 0 0 0 | + | 23 24 2 0 0 0 0 |
− | 24 19 1 0 0 0 0 | + | 24 19 1 0 0 0 0 |
− | 11 25 1 0 0 0 0 | + | 11 25 1 0 0 0 0 |
− | 9 26 1 0 0 0 0 | + | 9 26 1 0 0 0 0 |
− | 1 27 1 6 0 0 0 | + | 1 27 1 6 0 0 0 |
− | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
− | 7 16 1 0 0 0 0 | + | 7 16 1 0 0 0 0 |
− | 2 29 1 1 0 0 0 | + | 2 29 1 1 0 0 0 |
− | 6 30 1 1 0 0 0 | + | 6 30 1 1 0 0 0 |
− | 4 7 1 6 0 0 0 | + | 4 7 1 6 0 0 0 |
− | 21 31 1 0 0 0 0 | + | 21 31 1 0 0 0 0 |
− | M CHG 1 18 1 | + | M CHG 1 18 1 |
− | S SKP | + | S SKP 7 |
− | CAS_RN 768299-10-1 | + | CAS_RN 768299-10-1 |
− | NAME cyanidin-3-O-rhamnoside | + | NAME cyanidin-3-O-rhamnoside |
+ | ID PR100439 | ||
+ | FORMULA C21H21O10 | ||
+ | EXACTMASS 433.113471892 | ||
+ | AVERAGEMASS 433.38544 | ||
+ | SMILES Oc(c4)c(O)cc(c4)c([o+1]1)c(OC(O3)C(O)C(O)C(O)C(C)3)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 1 0 0 0 0 0 2 V2000 21.6428 -10.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8101 -9.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8101 -8.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6428 -8.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4754 -8.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4754 -9.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6633 -7.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9775 -8.1961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0109 -5.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0109 -6.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8435 -6.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6762 -6.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6762 -5.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8435 -4.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5088 -6.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3414 -6.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3414 -5.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5088 -4.8339 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 21.1741 -4.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0067 -5.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8393 -4.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8393 -3.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0067 -3.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1741 -3.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8435 -7.7183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9426 -4.8139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6428 -11.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7977 -3.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9775 -10.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3080 -10.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6720 -5.3147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 3 8 1 1 0 0 0 9 10 2 0 0 0 0 10 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 9 1 0 0 0 0 12 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 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 11 25 1 0 0 0 0 9 26 1 0 0 0 0 1 27 1 6 0 0 0 22 28 1 0 0 0 0 7 16 1 0 0 0 0 2 29 1 1 0 0 0 6 30 1 1 0 0 0 4 7 1 6 0 0 0 21 31 1 0 0 0 0 M CHG 1 18 1 S SKP 7 CAS_RN 768299-10-1 NAME cyanidin-3-O-rhamnoside ID PR100439 FORMULA C21H21O10 EXACTMASS 433.113471892 AVERAGEMASS 433.38544 SMILES Oc(c4)c(O)cc(c4)c([o+1]1)c(OC(O3)C(O)C(O)C(O)C(C)3)cc(c(O)2)c(cc(O)c2)1 M END