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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB112382 (L-Xylulose)
89810215 -OEChem-12282203433D 20 20 0 1 0 0 0 0 0999 V2000 -0.3912 1.3747 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 -0.4202 1.4077 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 -2.0454 0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9093 0.1164 -0.4279 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0024 0.3072 -0.3006 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6701 -0.0363 0.0797 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6202 -0.7034 -0.3848 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6673 0.1891 0.2472 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0321 1.5633 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8561 -0.3454 -0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7169 -0.6796 -1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8311 -0.0827 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 2.1914 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3663 2.0973 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0630 -1.4203 -0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6892 0.0188 -1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9709 -0.2285 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 -2.3612 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4957 0.7830 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7457 0.0925 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 89810215 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 3 4 6 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.56 10 0.28 17 0.4 18 0.4 19 0.4 2 -0.68 20 0.4 3 -0.68 4 -0.68 5 -0.68 6 0.56 7 0.28 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 5 1 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 055A652700000001 > <PUBCHEM_MMFF94_ENERGY> 27.227 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.815 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 17192637005227314779 12897270 3 18412535518406700917 137420 1 17620508733871829611 14128692 85 17702933876577579463 16945 1 18338503184247480093 18185500 45 18201430368100063303 21040471 1 18051122885166029452 23235685 24 18187080663225862604 23552333 60 17988075595723279939 23552423 10 18047473326921704742 2748010 2 18122905592654136476 29004967 10 18409730651380421779 5084963 1 17988644137718748328 528886 8 18341039783368800351 68250623 7 17979920401968377997 > <PUBCHEM_SHAPE_MULTIPOLES> 176.45 3.12 1.45 0.86 0.54 0.19 0.18 -0.28 -0.6 -0.42 0.04 0.24 0.09 0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 354.142 > <PUBCHEM_SHAPE_VOLUME> 104.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB112382 (L-Xylulose)