Mol:PR100458
From Metabolomics.JP
(Difference between revisions)
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− | 43 47 0 0 1 0 0 0 0 0999 V2000 | + | 43 47 0 0 1 0 0 0 0 0999 V2000 |
− | 35.9678 -24.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 35.9678 -24.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 35.9678 -25.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 35.9678 -25.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 37.1597 -26.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 37.1597 -26.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 38.4217 -25.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 38.4217 -25.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 38.4217 -24.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 38.4217 -24.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 37.1597 -23.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 37.1597 -23.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 39.6136 -26.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 39.6136 -26.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 40.8056 -25.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 40.8056 -25.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 40.8056 -24.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 40.8056 -24.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 39.6136 -23.6980 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | 39.6136 -23.6980 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
− | 41.9274 -23.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 41.9274 -23.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 43.1193 -24.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 43.1193 -24.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 44.3813 -23.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 44.3813 -23.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 44.3813 -22.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 44.3813 -22.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 43.1894 -21.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 43.1894 -21.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 41.9274 -22.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 41.9274 -22.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 45.5732 -21.5946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 45.5732 -21.5946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 37.1597 -27.9749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 37.1597 -27.9749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 34.7759 -23.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 34.7759 -23.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 41.9274 -26.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 41.9274 -26.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 43.1894 -27.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 43.1894 -27.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 43.1894 -28.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 43.1894 -28.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 44.3813 -29.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 44.3813 -29.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 45.5732 -28.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 45.5732 -28.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 45.5732 -27.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 45.5732 -27.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 44.3813 -26.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 44.3813 -26.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 46.7651 -26.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 46.7651 -26.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 47.9570 -27.2737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 47.9570 -27.2737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 44.3813 -30.8495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 44.3813 -30.8495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 46.7651 -29.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 46.7651 -29.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 41.9975 -29.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 41.9975 -29.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 41.9975 -30.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 41.9975 -30.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 40.8056 -31.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 40.8056 -31.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 40.8056 -32.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 40.8056 -32.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 41.9975 -33.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 41.9975 -33.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 43.1894 -32.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 43.1894 -32.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 43.1894 -31.5506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 43.1894 -31.5506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 44.3813 -33.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 44.3813 -33.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 41.9975 -35.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 41.9975 -35.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 39.6136 -33.6540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 39.6136 -33.6540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 39.6136 -30.8495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 39.6136 -30.8495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 45.5732 -24.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 45.5732 -24.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 1 2 2 0 0 0 | + | 1 2 2 0 0 0 |
− | 2 3 1 0 0 0 | + | 2 3 1 0 0 0 |
− | 3 4 2 0 0 0 | + | 3 4 2 0 0 0 |
− | 4 5 1 0 0 0 | + | 4 5 1 0 0 0 |
− | 5 6 2 0 0 0 | + | 5 6 2 0 0 0 |
− | 1 6 1 0 0 0 | + | 1 6 1 0 0 0 |
− | 4 7 1 0 0 0 | + | 4 7 1 0 0 0 |
− | 7 8 2 0 0 0 | + | 7 8 2 0 0 0 |
− | 8 9 1 0 0 0 | + | 8 9 1 0 0 0 |
− | 9 10 2 0 0 0 | + | 9 10 2 0 0 0 |
− | 5 10 1 0 0 0 | + | 5 10 1 0 0 0 |
− | 9 11 1 0 0 0 | + | 9 11 1 0 0 0 |
− | 11 12 2 0 0 0 | + | 11 12 2 0 0 0 |
− | 12 13 1 0 0 0 | + | 12 13 1 0 0 0 |
− | 13 14 2 0 0 0 | + | 13 14 2 0 0 0 |
− | 14 15 1 0 0 0 | + | 14 15 1 0 0 0 |
− | 15 16 2 0 0 0 | + | 15 16 2 0 0 0 |
− | 11 16 1 0 0 0 | + | 11 16 1 0 0 0 |
− | 14 17 1 0 0 0 | + | 14 17 1 0 0 0 |
− | 3 18 1 0 0 0 | + | 3 18 1 0 0 0 |
− | 1 19 1 0 0 0 | + | 1 19 1 0 0 0 |
− | 8 20 1 0 0 0 | + | 8 20 1 0 0 0 |
− | 21 20 1 6 0 0 | + | 21 20 1 6 0 0 |
− | 21 22 1 0 0 0 | + | 21 22 1 0 0 0 |
− | 22 23 1 0 0 0 | + | 22 23 1 0 0 0 |
− | 23 24 1 0 0 0 | + | 23 24 1 0 0 0 |
− | 24 25 1 0 0 0 | + | 24 25 1 0 0 0 |
− | 25 26 1 0 0 0 | + | 25 26 1 0 0 0 |
− | 21 26 1 0 0 0 | + | 21 26 1 0 0 0 |
− | 25 27 1 6 0 0 | + | 25 27 1 6 0 0 |
− | 27 28 1 0 0 0 | + | 27 28 1 0 0 0 |
− | 23 29 1 6 0 0 | + | 23 29 1 6 0 0 |
− | 24 30 1 1 0 0 | + | 24 30 1 1 0 0 |
− | 22 31 1 1 0 0 | + | 22 31 1 1 0 0 |
− | 32 31 1 6 0 0 | + | 32 31 1 6 0 0 |
− | 32 33 1 0 0 0 | + | 32 33 1 0 0 0 |
− | 33 34 1 0 0 0 | + | 33 34 1 0 0 0 |
− | 34 35 1 0 0 0 | + | 34 35 1 0 0 0 |
− | 35 36 1 0 0 0 | + | 35 36 1 0 0 0 |
− | 36 37 1 0 0 0 | + | 36 37 1 0 0 0 |
− | 32 37 1 0 0 0 | + | 32 37 1 0 0 0 |
− | 36 38 1 6 0 0 | + | 36 38 1 6 0 0 |
− | 35 39 1 1 0 0 | + | 35 39 1 1 0 0 |
− | 34 40 1 6 0 0 | + | 34 40 1 6 0 0 |
− | 33 41 1 1 0 0 | + | 33 41 1 1 0 0 |
− | 13 42 1 0 0 0 | + | 13 42 1 0 0 0 |
− | 38 43 1 0 0 0 | + | 38 43 1 0 0 0 |
− | M CHG 1 10 1 | + | M CHG 1 10 1 |
− | S SKP | + | S SKP 7 |
− | CAS_RN 38820-68-7 | + | CAS_RN 38820-68-7 |
− | NAME Cyanidin-3-O-(2''-O-beta-glucopyranosyl-beta-glucopyranoside) | + | NAME Cyanidin-3-O-(2''-O-beta-glucopyranosyl-beta-glucopyranoside) |
+ | ID PR100458 | ||
+ | FORMULA C27H31O16 | ||
+ | EXACTMASS 611.161209944 | ||
+ | AVERAGEMASS 611.52544 | ||
+ | SMILES c(c(c([o+1]4)c(cc(c(O)5)c(cc(O)c5)4)OC(O2)C(OC(O3)C(C(C(C3CO)O)O)O)C(C(C2CO)O)O)1)c(O)c(O)cc1 | ||
M END | M END |
Latest revision as of 16:44, 14 January 2011
43 47 0 0 1 0 0 0 0 0999 V2000 35.9678 -24.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9678 -25.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1597 -26.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4217 -25.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4217 -24.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1597 -23.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6136 -26.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8056 -25.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8056 -24.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6136 -23.6980 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 41.9274 -23.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.1193 -24.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3813 -23.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3813 -22.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.1894 -21.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.9274 -22.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.5732 -21.5946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.1597 -27.9749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.7759 -23.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.9274 -26.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.1894 -27.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.1894 -28.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3813 -29.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.5732 -28.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.5732 -27.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3813 -26.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.7651 -26.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9570 -27.2737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.3813 -30.8495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.7651 -29.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.9975 -29.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.9975 -30.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8056 -31.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8056 -32.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.9975 -33.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.1894 -32.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.1894 -31.5506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.3813 -33.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.9975 -35.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.6136 -33.6540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.6136 -30.8495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.5732 -24.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.5915 -32.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 1 6 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 5 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 11 16 1 0 0 0 14 17 1 0 0 0 3 18 1 0 0 0 1 19 1 0 0 0 8 20 1 0 0 0 21 20 1 6 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 21 26 1 0 0 0 25 27 1 6 0 0 27 28 1 0 0 0 23 29 1 6 0 0 24 30 1 1 0 0 22 31 1 1 0 0 32 31 1 6 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 32 37 1 0 0 0 36 38 1 6 0 0 35 39 1 1 0 0 34 40 1 6 0 0 33 41 1 1 0 0 13 42 1 0 0 0 38 43 1 0 0 0 M CHG 1 10 1 S SKP 7 CAS_RN 38820-68-7 NAME Cyanidin-3-O-(2''-O-beta-glucopyranosyl-beta-glucopyranoside) ID PR100458 FORMULA C27H31O16 EXACTMASS 611.161209944 AVERAGEMASS 611.52544 SMILES c(c(c([o+1]4)c(cc(c(O)5)c(cc(O)c5)4)OC(O2)C(OC(O3)C(C(C(C3CO)O)O)O)C(C(C2CO)O)O)1)c(O)c(O)cc1 M END