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Showing structure for BMDB0062223 (Alanylproline)
83525 -OEChem-12242200313D 27 27 0 1 0 0 0 0 0999 V2000 -1.1473 1.5657 0.6908 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6617 1.8784 0.2052 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6012 0.8731 -1.5443 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 -0.4047 0.2379 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4902 0.3181 0.7898 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 0.0400 0.7032 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1053 -1.2386 0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4928 -2.1637 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 -1.8059 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 0.3847 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8436 0.9506 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 -0.2924 -0.0243 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7382 -0.1052 -1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1749 0.5836 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9558 -1.6722 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1787 -1.0923 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9099 -1.9359 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6747 -3.2218 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4747 -1.9535 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5029 -2.3973 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 -1.3579 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8144 0.9568 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9451 -0.5296 -2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6797 -0.5887 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3293 0.1043 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3961 -0.0864 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0383 2.4840 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 1 0 0 0 0 2 27 1 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 83525 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 11 12 13 10 8 2 7 3 5 4 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.57 10 0.57 11 0.66 12 0.33 2 -0.65 25 0.36 26 0.36 27 0.5 3 -0.57 4 -0.66 5 -0.99 6 0.36 9 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 3 2 3 11 anion 5 4 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0001464500000001 > <PUBCHEM_MMFF94_ENERGY> 22.114 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.577 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18335986445292235334 12326174 3 17967809397489861674 12932764 1 17632572752020090553 14128692 85 18057886844513985286 14181834 199 18262501646512153382 14993402 34 18336823096563903902 15775835 57 18272373095991621409 16945 1 18339070493592960226 20559304 39 18270404879983433489 20653091 64 18115033978652754114 21028194 46 18114464577563469312 21524375 3 17898855913850567172 21947302 44 17531235145822296341 23402539 116 18060137695451244932 23552423 10 18340484444261237235 241688 4 17617941335698318090 2748010 2 18194689395660012954 4369600 1 17988639769578882920 5084963 1 17822296755635672763 528862 383 18334292071829735210 7364860 26 18343305825473484706 8030462 33 18202558475920626827 81228 2 17254845689663419530 > <PUBCHEM_SHAPE_MULTIPOLES> 239.96 4.33 1.91 1.12 2.86 0.31 -0.35 -0.66 0.01 -1.5 -0.05 0.28 -0.14 -0.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 484.366 > <PUBCHEM_SHAPE_VOLUME> 141.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062223 (Alanylproline)