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Showing structure for T3D4960: Galactonic acid
12310779 -OEChem-10201915373D 25 24 0 1 0 0 0 0 0999 V2000 -1.1355 -0.2796 -1.6756 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 0.2994 1.5265 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0767 1.9067 -0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5055 -1.8083 -0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7574 -1.3185 0.4787 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 1.3917 -0.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7409 -0.5005 0.6067 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0126 -0.2575 -0.2570 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3739 0.3225 0.1020 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1723 0.5443 0.3749 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5740 -0.4369 -0.4949 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5685 0.0169 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9119 0.1199 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2920 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4289 1.3690 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0578 0.5273 1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5504 -0.3994 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7569 0.0554 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3341 0.6486 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9058 -0.8287 -1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 0.8445 1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1556 1.9251 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 -1.8546 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5919 -1.3320 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9845 1.7405 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 2 9 1 0 0 0 0 2 21 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 13 1 0 0 0 0 6 25 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12310779 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 37 19 42 45 41 35 12 43 22 10 23 17 7 44 33 30 21 24 27 40 31 20 39 3 4 29 36 13 32 16 8 6 46 18 47 34 2 15 38 26 11 9 25 28 5 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 10 0.28 11 0.34 12 0.28 13 0.66 2 -0.68 20 0.4 21 0.4 22 0.4 23 0.4 24 0.4 25 0.5 3 -0.68 4 -0.68 5 -0.68 6 -0.65 7 -0.57 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 3 6 7 13 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 00BBD8FB00000001 > <PUBCHEM_MMFF94_ENERGY> 22.3761 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.053 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 11167943562743615282 12162725 195 18260833682961798504 12932764 1 17489295382708191477 14325111 11 18409732837291993473 15309172 13 16559035982575242191 15310529 11 18342455907111285109 15775835 57 17775565329880851319 16945 1 16773791476556651648 17844478 74 18201723955143031033 18186145 218 18199478674841677222 190213 19 18060421300282860750 20711985 327 16660651755970665407 23402539 116 18113328726059126903 25610 137 18336834185868528433 3248919 1 18337383847018880749 3286 77 18040432192228469228 57812782 119 16081084887692875712 > <PUBCHEM_SHAPE_MULTIPOLES> 226.45 6.23 1.34 0.99 0.31 0.08 0.06 -0.33 -0.62 0.16 0.04 0.03 -0.02 -0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 434.917 > <PUBCHEM_SHAPE_VOLUME> 137.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4960: Galactonic acid