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Showing structure for #
122250 -OEChem-10201907433D 29 29 0 1 0 0 0 0 0999 V2000 -3.0331 0.0605 0.0001 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1444 0.8357 -0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 -2.3643 -0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 -0.5662 -0.6754 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6092 0.2288 0.5642 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 -2.7386 0.2446 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8854 3.4296 0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6497 1.6140 0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9962 -0.5612 1.4923 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3080 -0.1785 -0.7549 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 -1.3783 0.2109 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3996 0.0000 -0.1540 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4352 -1.5725 -0.3396 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3906 1.0977 0.1916 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4589 -0.3770 -0.0109 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8692 2.4705 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 -1.5333 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6437 0.0234 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4696 -1.7438 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 1.1466 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6272 -0.3189 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0044 2.5035 -1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8094 2.7547 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6068 -2.2055 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 0.2170 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1856 -2.6054 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0539 3.1643 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3321 2.2229 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 -0.4034 2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 122250 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 19 14 8 3 13 18 17 16 12 20 11 9 7 4 15 2 6 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 1.51 10 -0.7 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 2 -0.56 24 0.4 25 0.4 26 0.4 27 0.4 28 0.5 29 0.5 3 -0.68 4 -0.55 5 -0.68 6 -0.68 7 -0.68 8 -0.77 9 -0.77 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 6 2 11 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 0001DD8A00000001 > <PUBCHEM_MMFF94_ENERGY> 3.6038 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.102 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18411418380096238638 10967382 1 18410854378007497308 10980938 120 18412826867497524006 11471102 20 18409722941872064023 11471102 22 18262252083005061675 13140716 1 18121777502609372240 13380535 21 17975707400012988228 13380535 76 18339356491270343318 14251717 144 18410567384066500143 14648413 74 18192432085434714666 15442244 35 18197498424361785193 15775835 57 17989207053523343563 16945 1 18339083795185563278 18186145 218 18272381909385643695 193761 8 17977946014292853486 20511035 2 17913199043245752198 20559304 39 18411983580575703757 20606313 2 18410286991178811975 20645477 70 18408315610339097367 20671657 1 18340491183017348092 21524375 3 17912649295484027588 21639500 275 18338502145081672629 22094290 62 18338796844125693096 2334 1 17689998264095104788 23402539 116 18270951354985905526 23526114 1 18339641114294330919 2748010 2 18194673779295769596 63268167 104 18342458114587474739 7364860 26 18340768229756292884 81228 2 17616540557894866336 > <PUBCHEM_SHAPE_MULTIPOLES> 280.3 5.55 2.95 0.8 4.31 1.12 -0.13 0.06 -0.18 -2.06 0.05 0.42 -0.08 0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 547.11 > <PUBCHEM_SHAPE_VOLUME> 169.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xa92072dc>