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Showing structure for BMDB0064075 (Threonylglycine)
7010575 -OEChem-12282219033D 24 23 0 1 0 0 0 0 0999 V2000 -2.1466 0.9277 1.3592 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 -2.0248 0.6685 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9060 1.5557 0.3676 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0462 -0.1107 -0.7074 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8405 -1.2552 -0.4737 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7099 -0.2336 -0.1873 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6622 -0.3552 -0.6351 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9661 1.0325 -0.0529 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4402 -0.9790 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2014 1.6855 -0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 -0.6168 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 0.3739 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -0.2929 -1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 1.7100 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6267 -2.2088 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6491 -0.9314 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1347 -1.3220 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 1.7303 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1203 1.1613 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3089 2.7073 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6631 0.5951 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2920 0.6827 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9196 -0.6769 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2306 -1.6216 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 22 1 0 0 0 0 2 9 2 0 0 0 0 3 12 1 0 0 0 0 4 12 2 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 M CHG 2 3 -1 5 1 M END > <PUBCHEM_COMPOUND_CID> 7010575 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 15 19 10 17 5 14 9 13 11 2 3 8 16 12 18 7 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.68 11 0.19 12 0.91 15 0.45 16 0.45 17 0.45 2 -0.57 21 0.37 22 0.4 3 -0.9 4 -0.9 5 -0.85 6 -0.73 7 0.56 8 0.28 9 0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 3 3 4 12 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 2 > <PUBCHEM_CONFORMER_ID> 006AF90F00000001 > <PUBCHEM_MMFF94_ENERGY> 13.5501 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.728 > <PUBCHEM_SHAPE_FINGERPRINT> 12162725 195 18341610460226928012 12932764 1 18334577923567797082 14144814 61 18333725832263557546 14325111 11 18408600349037207166 14390081 3 18411414042400510444 14445660 50 7925635539613191670 15775835 57 18334574594694063476 18186145 218 18272935998906013848 19973954 147 18194686088688123792 20281407 28 9223235173722359710 20653085 51 18202008711163480418 20828058 34 18341892961263095909 21028194 46 18411420617847799638 21524375 3 18336260128992523167 305870 269 18114741512654487074 3248919 1 17632292333236095366 93112 12 18131914853878236678 > <PUBCHEM_SHAPE_MULTIPOLES> 213.52 6.19 1.72 0.88 3.96 0.13 -0.14 -2.44 1.03 -0.89 -0.14 -0.3 -0.09 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 407.538 > <PUBCHEM_SHAPE_VOLUME> 130.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064075 (Threonylglycine)
