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Showing structure for FDB012117 (2-Deoxy-D-ribitol)
249377 -OEChem-09042105463D 21 20 0 1 0 0 0 0 0999 V2000 0.1721 1.4039 -0.7798 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2093 -1.1488 -0.9122 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5447 -0.2742 0.3262 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8187 -0.5467 0.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 0.4588 0.2893 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1450 -0.3460 0.2680 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4083 -0.4412 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3823 0.5482 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 0.3459 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2073 1.0279 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 -1.0438 1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3768 -1.0264 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4165 -1.1696 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 1.1631 1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4516 1.2028 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 0.9349 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 1.0193 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8467 2.0744 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 -0.5508 -1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5196 -0.8201 -0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6263 -0.0051 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 18 1 0 0 0 0 2 6 1 0 0 0 0 2 19 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 249377 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 34 98 81 107 19 33 11 114 54 14 105 26 106 47 22 111 104 94 16 45 74 24 58 108 52 17 31 110 5 95 49 65 6 97 13 92 9 1 39 113 35 80 77 57 43 112 8 72 7 2 78 70 87 60 102 91 18 103 36 21 53 86 10 75 27 41 67 84 64 40 71 3 30 37 79 100 46 48 85 89 66 96 15 50 88 12 68 109 55 25 4 83 28 82 99 93 44 76 42 29 63 32 56 61 101 73 59 90 23 69 62 51 38 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.68 18 0.4 19 0.4 2 -0.68 20 0.4 21 0.4 3 -0.68 4 -0.68 5 0.28 6 0.28 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0003CE2100000022 > <PUBCHEM_MMFF94_ENERGY> 14.2612 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.611 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18409172116442351641 11062470 55 14261353548314625035 12932764 1 18336813239481629680 14325111 11 18202566155005641121 15310529 11 14056989521188585642 16714656 1 18410853239645926508 21293036 1 16153432753122315846 23402539 116 16200145474737915473 29004967 10 17821731632439407792 5460574 1 9295288339406353921 > <PUBCHEM_SHAPE_MULTIPOLES> 161.74 5.26 1.02 0.75 1.49 0.1 -0.07 -0.7 0.73 -0.08 -0.22 -0.12 0.01 -0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 293.615 > <PUBCHEM_SHAPE_VOLUME> 103.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012117 (2-Deoxy-D-ribitol)