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Showing structure for #
441339 -OEChem-10211914483D 33 33 0 1 0 0 0 0 0999 V2000 4.3199 0.2096 -0.1045 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9364 1.0384 -0.0145 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8043 -2.5145 0.3347 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3643 -1.2774 -0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4498 1.1038 -1.3069 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7381 -2.1851 -0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1927 2.9969 0.2937 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 -0.4784 -0.4816 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3951 0.0784 1.5056 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0227 1.7822 -0.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5079 -0.3271 -0.8482 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 -0.3408 0.3238 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9566 -1.1788 -0.1388 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2609 -0.5922 0.4074 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3525 0.9037 0.1067 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5394 -0.8085 -0.3310 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0916 1.6103 0.6035 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7351 -0.0205 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6488 -0.4346 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 -1.2300 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 -0.7536 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2576 1.3385 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4817 -0.7165 -1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9935 1.5278 1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 1.0496 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8616 -0.1834 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 -2.4873 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2569 -2.2238 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5879 0.8972 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5758 -2.4594 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6486 3.0838 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 0.3773 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7629 2.4213 -0.2602 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> 441339 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 51 45 50 21 32 68 54 60 28 39 4 16 42 9 72 20 59 12 73 56 10 47 49 25 63 29 34 58 31 8 69 7 57 14 65 62 71 53 35 13 19 17 6 67 46 43 3 41 48 27 44 70 2 33 38 26 5 52 37 66 36 22 40 24 55 18 61 64 11 15 30 23 > <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> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0006BBFB00000001 > <PUBCHEM_MMFF94_ENERGY> 9.5871 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.331 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18409445877848118500 10608611 8 18341897333724289612 11132069 177 18410009927318149968 12107183 9 17758108203794750834 12173636 292 18268430144478978365 12236239 1 17821446863992855762 12390115 104 18057062223899809569 13081056 2 18201721773463083928 13533116 47 17458617900323912162 13583140 156 17167868560202369232 15042514 8 18266465497526218867 15196674 1 18411703213974888036 16945 1 18342450414238568707 17834072 32 18194686968814041353 18186145 218 17988092105957282842 20300324 65 18272653463009025615 20510252 161 18342743992216731489 20645477 56 18336271150052626085 20645477 70 16773809065349919934 21339142 51 18410011078527510933 21652331 79 18339363079839969608 2297311 6 18341626935426173934 2306618 200 18130518478173794243 23366157 5 17972043539522910074 23402539 116 18342171194104059287 23557571 272 18201169805239846343 23559900 14 18342741763493136774 2748010 2 18053935431994461643 2838139 119 16734085861753296725 351380 180 18413951693952582508 4028521 119 18410007719668023781 4214541 1 18410578366487559062 474 4 17169559730009702396 5104073 3 18339364058828808858 573450 72 18260537910139004882 58051976 378 18341611469143329191 9709674 26 18342185440278861278 > <PUBCHEM_SHAPE_MULTIPOLES> 315.59 9.57 2.24 0.86 11.11 0.47 0.05 1.24 -0.77 -1.89 0.12 0.31 0.11 0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 619.766 > <PUBCHEM_SHAPE_VOLUME> 189.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xa67445e0>
