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Showing structure for #
6454514 -OEChem-10151818583D 48 47 0 1 0 0 0 0 0999 V2000 -0.4498 2.8145 -0.0412 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.8731 -1.1532 -0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4460 -2.7125 -1.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9005 0.6243 0.6679 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7726 2.0490 -0.5658 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0638 4.0891 0.7420 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 1.8703 1.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5563 3.1478 -1.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6881 -1.5761 0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8105 -1.3405 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4828 -2.2552 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 -0.6321 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6514 -2.4601 1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1444 -0.3429 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8395 -3.1666 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3245 0.3872 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4597 0.5859 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 -2.3399 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9267 0.9910 -0.3123 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4597 -0.2803 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7722 1.7001 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 -2.1989 1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3793 -0.6187 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 -2.2988 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 -0.7324 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 -1.6362 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7886 -3.2231 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6631 0.3143 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3831 -1.2461 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2923 -3.0672 2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 -1.4921 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4933 -1.2915 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7606 0.2568 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6322 -3.3475 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 -4.1416 0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9962 1.3621 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6938 -0.1868 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8316 -0.3754 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2925 1.1115 -0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1303 1.1798 -1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3994 1.6553 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 -0.7907 -1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7302 -0.0539 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1478 2.6065 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3387 1.0725 1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4784 0.0085 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4523 4.7751 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9424 2.0975 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 18 2 0 0 0 0 4 19 1 0 0 0 0 4 46 1 0 0 0 0 5 21 1 0 0 0 0 6 47 1 0 0 0 0 7 48 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6454514 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 90 25 70 10 2 33 71 29 55 37 30 27 83 24 43 51 60 21 50 103 11 12 64 79 53 87 66 18 100 31 80 8 75 96 58 97 20 38 9 34 91 102 88 54 94 99 89 35 74 61 93 32 76 46 73 15 44 5 45 86 81 82 42 19 98 49 23 95 16 68 56 85 59 28 26 62 57 63 101 41 65 39 14 72 48 17 104 7 92 13 77 78 84 36 40 47 67 4 6 22 3 69 52 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 1.51 15 0.06 18 0.66 19 0.28 2 -0.43 20 0.28 21 0.28 3 -0.57 4 -0.68 46 0.4 47 0.5 48 0.5 5 -0.55 6 -0.77 7 -0.77 8 -0.7 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 17 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 1 6 7 8 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00627CF200000001 > <PUBCHEM_MMFF94_ENERGY> -17.5649 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.633 > <PUBCHEM_SHAPE_FINGERPRINT> 10087517 78 18409724097893252772 10291535 26 18335708264677065666 10429389 16 17985568680001976062 10454371 7 18340218457765024828 10730089 173 18410576176323497246 10871710 139 18338510825337210525 1100329 8 18336550503152202477 12596602 18 17022901238062161058 12788726 201 18339356366837579056 12838862 33 18336246977945412469 14251757 5 18408885157256770746 14251764 75 17837214774867801265 14647877 51 18196931300338982160 14765038 42 18200327510740587785 14931854 50 18337095800774064375 17492 54 18337373964784624375 18336668 15 17968380142724483980 20101258 96 18048884287998299947 20765182 40 18411125945248926554 20765182 5 18408886243978643620 21141583 151 18128810837784377586 23402539 116 18410571821279666598 531348 171 18272371962891259406 5486654 2 18410573946734505608 59567204 34 18409169948365160020 6299153 45 18115298961862845042 > <PUBCHEM_SHAPE_MULTIPOLES> 394.93 12.26 4.56 1.12 26.98 2.1 -0.11 1.9 -2.66 -4.02 0.4 -0.34 -0.24 -0.93 > <PUBCHEM_SHAPE_SELFOVERLAP> 728.686 > <PUBCHEM_SHAPE_VOLUME> 249 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0x90f8510c>
