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Showing structure for #
46906049 -OEChem-10201903223D 33 33 0 1 0 0 0 0 0999 V2000 -4.3214 0.2060 0.1020 P 0 0 0 0 0 0 0 0 0 0 0 0 0.9269 1.0331 0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8524 -2.5150 -0.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3739 -1.2578 0.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 1.0974 1.3054 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7402 -2.1902 0.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 3.0001 -0.2892 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9094 -0.4815 0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0238 1.7790 0.3299 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3943 0.0707 -1.5079 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5105 -0.3284 0.8454 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7556 -0.3472 -0.3179 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9634 -1.1767 0.1401 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2615 -0.5804 -0.4105 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3433 0.9160 -0.1097 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5416 -0.8130 0.3363 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0756 1.6136 -0.6017 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7361 -0.0258 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6470 -0.4418 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 -1.2298 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -0.7474 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2422 1.3598 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4848 -0.7185 1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 1.5212 -1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6135 1.0448 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8613 -0.1914 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7794 -2.4836 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1817 -0.8519 -0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 0.9100 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 -2.4632 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5958 3.4733 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7636 2.4183 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2049 0.3687 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 27 1 0 0 0 0 4 14 1 0 0 0 0 4 28 1 0 0 0 0 5 15 1 0 0 0 0 5 29 1 0 0 0 0 6 16 1 0 0 0 0 6 30 1 0 0 0 0 7 17 1 0 0 0 0 7 31 1 0 0 0 0 8 18 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 46906049 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 14 9 17 20 4 2 19 5 15 22 16 13 10 11 8 12 7 21 6 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 1.51 10 -0.77 11 -0.7 12 0.28 13 0.28 14 0.28 15 0.28 16 0.28 17 0.56 18 0.28 2 -0.56 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.4 31 0.4 32 0.5 33 0.5 4 -0.68 5 -0.68 6 -0.68 7 -0.68 8 -0.55 9 -0.77 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 10 acceptor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 9 acceptor 4 1 9 10 11 anion 6 2 12 13 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 02CBBAC100000001 > <PUBCHEM_MMFF94_ENERGY> 9.3329 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.326 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18335423525218786769 10980938 120 18410575080384013878 11471102 20 18409448089813876102 12236239 1 17847061078288865615 13583140 156 17168689930095845523 13922767 16 18408886221965444350 14178342 30 18123454232304438202 14251717 144 18411698768388175327 14897335 6 18341610468458348351 15196674 1 18409732833308619841 15442244 35 18124319302677819857 16945 1 18335132124968352550 18186145 218 18411984650301869151 200 152 18130786737599528955 20645477 70 18410299094502497886 212847 35 18260554419835041348 22289505 5 18262794051837591772 231179 274 17822001008704118629 23402539 116 18130219367903129661 23402655 69 18343019990851689797 23557571 272 13758082844345358083 23558518 356 17683523205986675786 23559900 14 18341896320528992594 2748010 2 18120646934226014172 3060560 45 18272655623726307310 351380 180 18335138700552817617 4047638 21 18412267254749509490 474 4 18337953492778986665 5104073 3 18337954592317216467 5281201 14 18410017598340627133 602551 16 15936989538192286729 6333272 397 18408888468555132683 69090 78 18412822512485322303 7832392 63 18340204193434595534 9971528 1 18342172254939719700 9999458 23 18040720289987007478 > <PUBCHEM_SHAPE_MULTIPOLES> 315.59 9.57 2.24 0.86 11.1 0.47 0.05 1.2 -0.75 -1.89 0.12 0.31 0.11 0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 619.595 > <PUBCHEM_SHAPE_VOLUME> 189.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xadb1d0d4>