Mol:PR101031
From Metabolomics.JP
(Difference between revisions)
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− | ACD/Labs04270909342D | + | ACD/Labs04270909342D |
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− | 34 37 0 0 1 0 0 0 0 0 1 V2000 | + | 34 37 0 0 1 0 0 0 0 0 1 V2000 |
− | 11.8979 -12.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.8979 -12.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 11.0652 -12.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.0652 -12.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 11.0652 -11.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.0652 -11.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 11.8979 -10.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.8979 -10.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 12.7305 -11.2158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.7305 -11.2158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 12.7305 -12.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.7305 -12.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 10.2326 -12.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.2326 -12.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 10.2326 -10.7350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.2326 -10.7350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.4607 -7.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.4607 -7.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.4607 -8.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.4607 -8.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.2934 -8.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.2934 -8.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.1260 -8.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.1260 -8.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.1260 -7.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.1260 -7.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.2934 -6.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.2934 -6.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.9587 -8.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.9587 -8.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.7913 -8.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.7913 -8.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.7913 -7.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.7913 -7.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.9587 -6.9450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.9587 -6.9450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 10.6239 -6.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.6239 -6.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 11.4566 -7.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.4566 -7.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 12.2892 -6.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.2892 -6.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 12.2892 -5.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.2892 -5.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 11.4566 -5.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.4566 -5.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 10.6239 -5.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.6239 -5.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 13.1218 -5.5028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.1218 -5.5028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 11.9469 -9.4699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.9469 -9.4699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.9587 -9.8293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.9587 -9.8293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.2934 -9.8293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.2934 -9.8293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.3925 -6.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.3925 -6.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 11.8979 -13.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.8979 -13.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 13.1218 -7.4257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.1218 -7.4257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 13.5632 -12.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.5632 -12.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 13.5632 -13.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.5632 -13.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 14.3958 -12.1772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.3958 -12.1772 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 |
− | 2 7 1 6 0 0 0 | + | 2 7 1 6 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 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
− | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
− | 17 18 1 0 0 0 0 | + | 17 18 1 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 |
− | 22 25 1 0 0 0 0 | + | 22 25 1 0 0 0 0 |
− | 16 26 1 0 0 0 0 | + | 16 26 1 0 0 0 0 |
− | 15 27 2 0 0 0 0 | + | 15 27 2 0 0 0 0 |
− | 11 28 1 0 0 0 0 | + | 11 28 1 0 0 0 0 |
− | 9 29 1 0 0 0 0 | + | 9 29 1 0 0 0 0 |
− | 1 30 1 1 0 0 0 | + | 1 30 1 1 0 0 0 |
− | 21 31 1 0 0 0 0 | + | 21 31 1 0 0 0 0 |
− | 6 32 1 6 0 0 0 | + | 6 32 1 6 0 0 0 |
− | 26 4 1 6 0 0 0 | + | 26 4 1 6 0 0 0 |
− | 32 33 2 0 0 0 0 | + | 32 33 2 0 0 0 0 |
− | 32 34 1 0 0 0 0 | + | 32 34 1 0 0 0 0 |
− | S SKP | + | S SKP 7 |
− | CAS_RN 22688-79-5 | + | CAS_RN 22688-79-5 |
− | NAME Quercetin-3-Glucuronide | + | NAME Quercetin-3-Glucuronide |
+ | ID PR101031 | ||
+ | FORMULA C21H18O13 | ||
+ | EXACTMASS 478.07474066199995 | ||
+ | AVERAGEMASS 478.35982 | ||
+ | SMILES OC(=O)C(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2 | ||
M END | M END |
Latest revision as of 10:36, 23 December 2009
ACD/Labs04270909342D 34 37 0 0 1 0 0 0 0 0 1 V2000 11.8979 -12.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0652 -12.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0652 -11.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8979 -10.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7305 -11.2158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7305 -12.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2326 -12.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2326 -10.7350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4607 -7.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4607 -8.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2934 -8.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1260 -8.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1260 -7.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2934 -6.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9587 -8.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7913 -8.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7913 -7.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9587 -6.9450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6239 -6.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4566 -7.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2892 -6.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2892 -5.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4566 -5.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6239 -5.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1218 -5.5028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9469 -9.4699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9587 -9.8293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2934 -9.8293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 -6.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8979 -13.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1218 -7.4257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5632 -12.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5632 -13.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3958 -12.1772 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 2 7 1 6 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 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 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 22 25 1 0 0 0 0 16 26 1 0 0 0 0 15 27 2 0 0 0 0 11 28 1 0 0 0 0 9 29 1 0 0 0 0 1 30 1 1 0 0 0 21 31 1 0 0 0 0 6 32 1 6 0 0 0 26 4 1 6 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 S SKP 7 CAS_RN 22688-79-5 NAME Quercetin-3-Glucuronide ID PR101031 FORMULA C21H18O13 EXACTMASS 478.07474066199995 AVERAGEMASS 478.35982 SMILES OC(=O)C(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2 M END