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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
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Showing structure for #
440780 -OEChem-03122010403D 38 40 0 1 0 0 0 0 0999 V2000 2.3104 0.6007 -0.6157 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1416 -2.2526 1.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4586 -2.1236 -0.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7998 1.7270 -1.2374 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0584 0.5822 0.1210 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1348 2.3546 0.7423 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 -0.2413 -0.1543 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7595 -0.9930 1.0646 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2406 -1.0927 0.7540 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4946 0.2839 0.1488 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7114 0.3976 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2554 0.2178 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 1.8676 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9789 1.3399 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8528 -0.9624 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2510 -0.9844 -0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3827 1.3001 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0041 0.1256 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9272 -2.2329 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4983 0.0859 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9671 -0.9149 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6075 -0.4052 1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8577 -1.3065 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5473 1.0415 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6272 -0.2599 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 0.1585 -0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 2.3977 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 -2.7107 1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9854 -1.9002 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 -1.8195 -0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9610 2.1671 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5882 1.7724 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5651 -2.6467 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5303 -2.0330 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2031 -3.0100 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9401 1.0306 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8480 -0.0869 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8843 -0.7008 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 28 1 0 0 0 0 3 9 1 0 0 0 0 3 29 1 0 0 0 0 4 11 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 20 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 440780 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 32 4 21 20 29 7 31 26 9 17 12 22 5 8 27 10 6 2 18 23 15 14 28 19 25 13 16 24 30 11 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.56 10 0.28 11 0.28 12 -0.15 13 0.04 14 0.23 15 -0.15 16 -0.14 17 -0.15 18 -0.14 19 0.14 2 -0.68 20 0.14 27 0.15 28 0.4 29 0.4 3 -0.68 30 0.15 31 0.15 32 0.4 4 -0.68 5 0.05 6 -0.57 7 0.54 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 3 5 6 13 cation 5 1 7 8 9 10 rings 5 5 6 12 13 14 rings 6 12 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0006B9CC00000001 > <PUBCHEM_MMFF94_ENERGY> 48.8018 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.944 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 17967531294141352570 10366900 7 16559029372599435355 10616163 171 18343864428714800599 10906281 52 18129956585515861925 11578080 2 18044906078919587332 12236239 1 18334296461286194797 12403814 3 18040996203281828221 12553582 1 18342164592728606595 12788726 201 18202006478223903977 128620 24 18333169470489216462 13140716 1 18129658729533598755 13167823 11 18336547118564765115 13760787 19 18409165515409979135 14178342 30 17832687003564759642 14251764 18 18341898481572756417 14576447 43 18339918332884812638 14787075 74 18335982085773653970 14790565 3 18198629818112704601 15196674 1 18340204094592052539 15242433 33 18410573985505002575 15375462 189 18408315580142457595 15415430 112 18342738546140262095 15537594 2 18412269462689961587 16752209 62 18199170803486608193 17804303 29 17989484147897266801 17834072 33 18409448102524704708 18186145 218 17313104129067429802 18222031 100 17417801881565176741 18915474 69 18411696590913583222 19422 9 18340768143946507250 200 152 18260827081406887809 20281475 54 18342170064173978867 20510252 161 17845371047012253233 20645477 70 18260546671682663490 21267235 1 18411705344109790403 21634736 98 18196648716479279150 22646028 28 18410569557103777899 22950370 63 18343022211666539487 2297311 6 17846510226509588332 23402539 116 18413103983340801342 23557571 272 17632024060968175788 23559900 14 18057882442457265686 238078 22 18271529800864579137 3004659 81 18335699395442836062 335352 9 18272649070233519189 34934 24 18342170081475232317 4340502 62 17095250207097586665 474 4 17822582697974801756 5104073 3 18341611464816707571 57096353 35 18408323306630185628 603831 33 18335698329937258969 67856867 119 18408597064131121832 9709674 26 18410860932107031098 > <PUBCHEM_SHAPE_MULTIPOLES> 378.15 9.97 2.23 0.98 0.4 0.23 -0.02 0.79 2.77 -0.2 -0.2 0.61 0.13 -1.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 818.785 > <PUBCHEM_SHAPE_VOLUME> 210.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xae8c7cac>