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Showing structure for #
637563 -OEChem-10181916063D 23 23 0 0 0 0 0 0 0999 V2000 3.2018 0.5781 0.0532 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 -0.2451 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 1.0770 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0582 -1.2906 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 0.3081 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9473 1.3536 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4244 -1.0140 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2879 -0.5338 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2833 0.3242 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7361 -0.0196 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0892 -0.5379 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 1.9221 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2705 -2.3272 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2884 2.3852 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0853 -1.8731 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -1.5394 -0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0689 1.3301 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1869 0.0874 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2504 0.6586 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9044 -1.0454 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0173 -1.1537 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9437 -1.1231 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1083 -0.1391 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 7 2 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 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 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 637563 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.36 10 0.14 11 0.28 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 2 0.03 3 -0.15 4 -0.15 5 0.08 6 -0.15 7 -0.15 8 -0.18 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 10 hydrophobe 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0009BA7B00000001 > <PUBCHEM_MMFF94_ENERGY> 34.9657 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18334855030562897784 10219947 1 18409451388100858893 11062470 55 14045743724844365249 11401426 45 18343013402276898892 11471102 20 18409726266044778285 12032990 46 18409453561554920174 12932764 1 16153973759628905491 13380535 76 18411702093030758207 13690532 89 18410011026629304698 14325111 11 18339079392664639317 14993402 34 18342740727704041135 16945 1 18335406980925615396 18511873 20 18343301500156548493 193761 8 17689997838830058406 20201158 50 18333733507280548707 20645477 70 18337947866984187591 20871998 22 18198628718036281934 23235685 24 18410568504778462698 23402539 116 15985099692016241233 23402655 69 18341321198965315413 2748010 2 18122339073720016468 366044 4 18411699902328256026 528886 8 18412258454234919475 53655031 270 18341332210332852377 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 7.12 1.24 0.62 3.28 0.06 0 -0.35 -0.52 -0.38 0.02 0.04 -0.01 -0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 449.083 > <PUBCHEM_SHAPE_VOLUME> 129.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xa655bfbc>