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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB020188 (Arabinogalactan)
7119 -OEChem-09042104573D 22 23 0 0 0 0 0 0 0999 V2000 -3.0453 -0.8132 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 -0.6316 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8116 0.7710 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6823 -1.1491 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3111 1.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 -0.2961 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7461 -1.4752 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 1.2887 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6012 1.0833 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 -0.9436 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2212 0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1287 0.1152 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 -2.2255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1887 2.6961 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6252 -2.5565 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2854 2.3636 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4132 1.8025 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8959 -1.6071 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 0.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0549 -0.4690 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1355 0.7252 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1365 0.7256 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 4 6 2 0 0 0 0 4 13 1 0 0 0 0 5 9 2 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7119 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.36 10 -0.15 11 -0.15 12 0.28 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 4 -0.15 5 -0.15 6 0.08 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 6 2 3 4 5 6 9 rings 6 2 3 7 8 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 00001BCF00000001 > <PUBCHEM_MMFF94_ENERGY> 42.9846 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.249 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18408318882529014577 10219947 1 18342460348123429839 10608611 8 18408879624996346293 11132069 177 18341606040273044362 11471102 20 18410288116602590381 12032990 46 18409736157423195003 13380535 76 18410292540414026674 14144814 61 18412546496290303401 14251717 144 18412821413026286215 14325111 11 18410575084747682817 14993402 34 18131068259826200367 15536298 74 18344146990565565480 15775835 57 18200877378260106372 16945 1 18410856581373134372 17844478 74 18040437685402060997 18186145 218 17894627041779898607 193761 8 17762056540858798375 20201158 50 18408041809899303747 20645477 70 18411415077678065847 20871998 22 18126851499795791686 21501502 16 18338802186969985872 21501925 9 18337097982923372850 23402539 116 18343008995640583446 23402655 69 18341043047908137453 23463225 33 18409730646879726100 23552423 10 18261115136526690398 2748010 2 18266736883507868844 449060 62 18412830213224254560 5084963 1 18343301440190458872 528886 8 18411695530162039282 53812653 166 18200025274060558624 581208 293 18340481261489815872 63268167 104 18412548738300246225 7364860 26 18271807960485532208 8809292 202 18187652426473638355 > <PUBCHEM_SHAPE_MULTIPOLES> 241.09 5.57 1.6 0.61 3.03 0.15 0 -0.54 0 -0.46 0 -0.02 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 525.102 > <PUBCHEM_SHAPE_VOLUME> 132.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB020188 (Arabinogalactan)