Mol:PR100971
From Metabolomics.JP
(Difference between revisions)
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− | ISISHOST11100423352D 1 1.00000 0.00000 14611 | + | ISISHOST11100423352D 1 1.00000 0.00000 14611 |
− | + | ||
− | 32 35 0 1 0 999 V2000 | + | 32 35 0 1 0 999 V2000 |
− | 3.4958 -7.3375 0.0000 C 0 0 2 0 0 0 0 0 0 | + | 3.4958 -7.3375 0.0000 C 0 0 2 0 0 0 0 0 0 |
− | 3.4958 -8.1625 0.0000 O 0 0 0 0 0 0 0 0 0 | + | 3.4958 -8.1625 0.0000 O 0 0 0 0 0 0 0 0 0 |
− | 4.2120 -8.5750 0.0000 C 0 0 1 0 0 0 0 0 0 | + | 4.2120 -8.5750 0.0000 C 0 0 1 0 0 0 0 0 0 |
− | 4.9240 -8.1625 0.0000 C 0 0 2 0 0 0 0 0 0 | + | 4.9240 -8.1625 0.0000 C 0 0 2 0 0 0 0 0 0 |
− | 4.9240 -7.3375 0.0000 C 0 0 1 0 0 0 0 0 0 | + | 4.9240 -7.3375 0.0000 C 0 0 1 0 0 0 0 0 0 |
− | 4.2120 -6.9250 0.0000 C 0 0 1 0 0 0 0 0 0 | + | 4.2120 -6.9250 0.0000 C 0 0 1 0 0 0 0 0 0 |
− | 2.7816 -6.9246 0.0000 O 0 0 0 0 0 0 0 0 0 | + | 2.7816 -6.9246 0.0000 O 0 0 0 0 0 0 0 0 0 |
− | 4.2131 -9.4000 0.0000 C 0 0 0 0 0 0 0 0 0 | + | 4.2131 -9.4000 0.0000 C 0 0 0 0 0 0 0 0 0 |
− | 5.6388 -6.9255 0.0000 O 0 0 0 0 0 0 0 0 0 | + | 5.6388 -6.9255 0.0000 O 0 0 0 0 0 0 0 0 0 |
− | 4.2131 -6.1000 0.0000 O 0 0 0 0 0 0 0 0 0 | + | 4.2131 -6.1000 0.0000 O 0 0 0 0 0 0 0 0 0 |
− | 5.6388 -8.5745 0.0000 O 0 0 0 0 0 0 0 0 0 | + | 5.6388 -8.5745 0.0000 O 0 0 0 0 0 0 0 0 0 |
− | 3.4991 -9.8134 0.0000 O 0 0 0 0 0 0 0 0 0 | + | 3.4991 -9.8134 0.0000 O 0 0 0 0 0 0 0 0 0 |
− | 2.0714 -5.6862 0.0000 C 0 0 0 0 0 0 0 0 0 | + | 2.0714 -5.6862 0.0000 C 0 0 0 0 0 0 0 0 0 |
− | 2.0680 -6.5103 0.0000 C 0 0 0 0 0 0 0 0 0 | + | 2.0680 -6.5103 0.0000 C 0 0 0 0 0 0 0 0 0 |
− | 2.7852 -5.2759 0.0000 C 0 0 0 0 0 0 0 0 0 | + | 2.7852 -5.2759 0.0000 C 0 0 0 0 0 0 0 0 0 |
− | 1.3576 -5.2690 0.0000 O 0 0 0 0 0 0 0 0 0 | + | 1.3576 -5.2690 0.0000 O 0 0 0 0 0 0 0 0 0 |
− | 1.3507 -6.9207 0.0000 C 0 0 0 0 0 0 0 0 0 | + | 1.3507 -6.9207 0.0000 C 0 0 0 0 0 0 0 0 0 |
− | 2.7887 -4.4517 0.0000 C 0 0 0 0 0 0 0 0 0 | + | 2.7887 -4.4517 0.0000 C 0 0 0 0 0 0 0 0 0 |
− | 3.4956 -5.6931 0.0000 C 0 0 0 0 0 0 0 0 0 | + | 3.4956 -5.6931 0.0000 C 0 0 0 0 0 0 0 0 0 |
− | 0.6404 -5.6793 0.0000 C 0 0 0 0 0 0 0 0 0 | + | 0.6404 -5.6793 0.0000 C 0 0 0 0 0 0 0 0 0 |
− | 0.6370 -6.5034 0.0000 C 0 0 0 0 0 0 0 0 0 | + | 0.6370 -6.5034 0.0000 C 0 0 0 0 0 0 0 0 0 |
− | 1.3473 -7.7448 0.0000 O 0 0 0 0 0 0 0 0 0 | + | 1.3473 -7.7448 0.0000 O 0 0 0 0 0 0 0 0 0 |
− | 3.5025 -4.0414 0.0000 C 0 0 0 0 0 0 0 0 0 | + | 3.5025 -4.0414 0.0000 C 0 0 0 0 0 0 0 0 0 |
− | 4.2128 -5.2828 0.0000 C 0 0 0 0 0 0 0 0 0 | + | 4.2128 -5.2828 0.0000 C 0 0 0 0 0 0 0 0 0 |
− | -0.0699 -5.2655 0.0000 C 0 0 0 0 0 0 0 0 0 | + | -0.0699 -5.2655 0.0000 C 0 0 0 0 0 0 0 0 0 |
− | -0.0699 -6.9172 0.0000 C 0 0 0 0 0 0 0 0 0 | + | -0.0699 -6.9172 0.0000 C 0 0 0 0 0 0 0 0 0 |
− | 4.2163 -4.4586 0.0000 C 0 0 0 0 0 0 0 0 0 | + | 4.2163 -4.4586 0.0000 C 0 0 0 0 0 0 0 0 0 |
− | -0.7872 -5.6793 0.0000 C 0 0 0 0 0 0 0 0 0 | + | -0.7872 -5.6793 0.0000 C 0 0 0 0 0 0 0 0 0 |
− | -0.7872 -6.5034 0.0000 C 0 0 0 0 0 0 0 0 0 | + | -0.7872 -6.5034 0.0000 C 0 0 0 0 0 0 0 0 0 |
− | -0.0699 -7.7414 0.0000 O 0 0 0 0 0 0 0 0 0 | + | -0.0699 -7.7414 0.0000 O 0 0 0 0 0 0 0 0 0 |
− | 4.9335 -4.0483 0.0000 O 0 0 0 0 0 0 0 0 0 | + | 4.9335 -4.0483 0.0000 O 0 0 0 0 0 0 0 0 0 |
− | -1.5010 -5.2655 0.0000 O 0 0 0 0 0 0 0 0 0 | + | -1.5010 -5.2655 0.0000 O 0 0 0 0 0 0 0 0 0 |
− | 3 4 1 0 0 0 | + | 3 4 1 0 0 0 |
− | 6 10 1 6 0 0 | + | 6 10 1 6 0 0 |
− | 4 5 1 0 0 0 | + | 4 5 1 0 0 0 |
− | 4 11 1 6 0 0 | + | 4 11 1 6 0 0 |
− | 5 6 1 0 0 0 | + | 5 6 1 0 0 0 |
− | 8 12 1 0 0 0 | + | 8 12 1 0 0 0 |
− | 6 1 1 0 0 0 | + | 6 1 1 0 0 0 |
− | 1 7 1 1 0 0 | + | 1 7 1 1 0 0 |
− | 1 2 1 0 0 0 | + | 1 2 1 0 0 0 |
− | 3 8 1 1 0 0 | + | 3 8 1 1 0 0 |
− | 2 3 1 0 0 0 | + | 2 3 1 0 0 0 |
− | 5 9 1 1 0 0 | + | 5 9 1 1 0 0 |
− | 13 14 2 0 0 0 | + | 13 14 2 0 0 0 |
− | 13 15 1 0 0 0 | + | 13 15 1 0 0 0 |
− | 13 16 1 0 0 0 | + | 13 16 1 0 0 0 |
− | 14 17 1 0 0 0 | + | 14 17 1 0 0 0 |
− | 14 7 1 0 0 0 | + | 14 7 1 0 0 0 |
− | 15 18 1 0 0 0 | + | 15 18 1 0 0 0 |
− | 15 19 2 0 0 0 | + | 15 19 2 0 0 0 |
− | 16 20 1 0 0 0 | + | 16 20 1 0 0 0 |
− | 17 21 1 0 0 0 | + | 17 21 1 0 0 0 |
− | 17 22 2 0 0 0 | + | 17 22 2 0 0 0 |
− | 18 23 2 0 0 0 | + | 18 23 2 0 0 0 |
− | 19 24 1 0 0 0 | + | 19 24 1 0 0 0 |
− | 20 25 2 0 0 0 | + | 20 25 2 0 0 0 |
− | 21 26 2 0 0 0 | + | 21 26 2 0 0 0 |
− | 23 27 1 0 0 0 | + | 23 27 1 0 0 0 |
− | 25 28 1 0 0 0 | + | 25 28 1 0 0 0 |
− | 26 29 1 0 0 0 | + | 26 29 1 0 0 0 |
− | 26 30 1 0 0 0 | + | 26 30 1 0 0 0 |
− | 27 31 1 0 0 0 | + | 27 31 1 0 0 0 |
− | 28 32 1 0 0 0 | + | 28 32 1 0 0 0 |
− | 20 21 1 0 0 0 | + | 20 21 1 0 0 0 |
− | 24 27 2 0 0 0 | + | 24 27 2 0 0 0 |
− | 28 29 2 0 0 0 | + | 28 29 2 0 0 0 |
− | S SKP | + | S SKP 7 |
− | CAS_RN 480-10-4 | + | CAS_RN 480-10-4 |
− | NAME Kaempferol-3-O-Glucoside | + | NAME Kaempferol-3-O-Glucoside |
+ | ID PR100971 | ||
+ | FORMULA C21H20O11 | ||
+ | EXACTMASS 448.100561482 | ||
+ | AVERAGEMASS 448.3769 | ||
+ | SMILES OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)2)=C(c(c4)ccc(O)c4)Oc(c3)c(c(O)cc(O)3)2 | ||
M END | M END |
Latest revision as of 10:35, 23 December 2009
ISISHOST11100423352D 1 1.00000 0.00000 14611 32 35 0 1 0 999 V2000 3.4958 -7.3375 0.0000 C 0 0 2 0 0 0 0 0 0 3.4958 -8.1625 0.0000 O 0 0 0 0 0 0 0 0 0 4.2120 -8.5750 0.0000 C 0 0 1 0 0 0 0 0 0 4.9240 -8.1625 0.0000 C 0 0 2 0 0 0 0 0 0 4.9240 -7.3375 0.0000 C 0 0 1 0 0 0 0 0 0 4.2120 -6.9250 0.0000 C 0 0 1 0 0 0 0 0 0 2.7816 -6.9246 0.0000 O 0 0 0 0 0 0 0 0 0 4.2131 -9.4000 0.0000 C 0 0 0 0 0 0 0 0 0 5.6388 -6.9255 0.0000 O 0 0 0 0 0 0 0 0 0 4.2131 -6.1000 0.0000 O 0 0 0 0 0 0 0 0 0 5.6388 -8.5745 0.0000 O 0 0 0 0 0 0 0 0 0 3.4991 -9.8134 0.0000 O 0 0 0 0 0 0 0 0 0 2.0714 -5.6862 0.0000 C 0 0 0 0 0 0 0 0 0 2.0680 -6.5103 0.0000 C 0 0 0 0 0 0 0 0 0 2.7852 -5.2759 0.0000 C 0 0 0 0 0 0 0 0 0 1.3576 -5.2690 0.0000 O 0 0 0 0 0 0 0 0 0 1.3507 -6.9207 0.0000 C 0 0 0 0 0 0 0 0 0 2.7887 -4.4517 0.0000 C 0 0 0 0 0 0 0 0 0 3.4956 -5.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0.6404 -5.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0.6370 -6.5034 0.0000 C 0 0 0 0 0 0 0 0 0 1.3473 -7.7448 0.0000 O 0 0 0 0 0 0 0 0 0 3.5025 -4.0414 0.0000 C 0 0 0 0 0 0 0 0 0 4.2128 -5.2828 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0699 -5.2655 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0699 -6.9172 0.0000 C 0 0 0 0 0 0 0 0 0 4.2163 -4.4586 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7872 -5.6793 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7872 -6.5034 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0699 -7.7414 0.0000 O 0 0 0 0 0 0 0 0 0 4.9335 -4.0483 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5010 -5.2655 0.0000 O 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 6 10 1 6 0 0 4 5 1 0 0 0 4 11 1 6 0 0 5 6 1 0 0 0 8 12 1 0 0 0 6 1 1 0 0 0 1 7 1 1 0 0 1 2 1 0 0 0 3 8 1 1 0 0 2 3 1 0 0 0 5 9 1 1 0 0 13 14 2 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 14 17 1 0 0 0 14 7 1 0 0 0 15 18 1 0 0 0 15 19 2 0 0 0 16 20 1 0 0 0 17 21 1 0 0 0 17 22 2 0 0 0 18 23 2 0 0 0 19 24 1 0 0 0 20 25 2 0 0 0 21 26 2 0 0 0 23 27 1 0 0 0 25 28 1 0 0 0 26 29 1 0 0 0 26 30 1 0 0 0 27 31 1 0 0 0 28 32 1 0 0 0 20 21 1 0 0 0 24 27 2 0 0 0 28 29 2 0 0 0 S SKP 7 CAS_RN 480-10-4 NAME Kaempferol-3-O-Glucoside ID PR100971 FORMULA C21H20O11 EXACTMASS 448.100561482 AVERAGEMASS 448.3769 SMILES OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)2)=C(c(c4)ccc(O)c4)Oc(c3)c(c(O)cc(O)3)2 M END