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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for #
5280362 -OEChem-10012103303D 36 38 0 0 0 0 0 0 0999 V2000 0.8361 -3.1714 -0.3277 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5616 1.4762 0.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7582 -1.9035 0.6843 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4344 -1.4307 0.2304 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9906 -2.3052 0.5462 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9354 3.2263 -0.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5455 1.1388 -1.9920 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7091 1.9094 0.4109 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0634 -4.0728 0.2599 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2153 -2.7039 -1.6483 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3877 -3.9303 -0.1478 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4618 -0.0300 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 0.4049 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9106 1.2387 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1136 -0.8654 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5642 -1.1691 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7099 0.7978 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8454 -0.2123 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7409 2.3356 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6738 0.8862 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1229 2.1577 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4696 0.7846 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 1.1834 1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8134 1.1570 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 1.5554 1.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3981 1.5424 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3141 3.3271 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0215 0.4852 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7509 0.7459 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 1.1993 2.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0885 1.8549 2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7652 -2.1158 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8592 2.9225 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3108 1.7291 -1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1827 1.5317 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -4.2190 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 1 11 2 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 18 1 0 0 0 0 4 32 1 0 0 0 0 5 16 2 0 0 0 0 6 21 1 0 0 0 0 6 33 1 0 0 0 0 7 24 1 0 0 0 0 7 34 1 0 0 0 0 8 26 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 19 2 0 0 0 0 15 16 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 27 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 22 24 1 0 0 0 0 22 28 1 0 0 0 0 23 25 2 0 0 0 0 23 30 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5280362 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 14 11 5 7 15 6 4 10 16 9 3 13 12 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 1.67 10 -0.65 11 -0.65 12 0.09 13 0.05 14 0.08 15 0.09 16 0.47 17 0.03 18 0.08 19 -0.15 2 -0.16 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.08 27 0.15 28 0.15 29 0.15 3 -0.26 30 0.15 31 0.15 32 0.45 33 0.45 34 0.45 35 0.45 36 0.5 4 -0.53 5 -0.57 6 -0.53 7 -0.53 8 -0.53 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 10 acceptor 1 11 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 acceptor 4 1 9 10 11 anion 6 12 14 18 19 20 21 rings 6 17 22 23 24 25 26 rings 6 2 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 162 > <PUBCHEM_CONFORMER_ID> 0050926A00000001 > <PUBCHEM_MMFF94_ENERGY> 77.5883 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.097 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18125983105265241288 10498660 4 18410011018230014777 1100329 8 17261878745792417745 11370993 70 18411420622353841620 11582403 64 16554762228191204992 11963148 33 18190173680321298043 12173636 292 18337668749321776980 12236239 1 17458619064682275744 12390115 104 18341060631721096737 12422481 6 18043230376401654624 12730499 353 18340775849429072769 12788726 201 17538856080274644426 13140716 1 18192712237951758691 13540713 4 18189906318843192747 138480 1 17834673799137317482 14790565 3 18337394945178431257 15042514 8 18048316944398362083 15230672 131 18409448090911537610 15927050 60 18341326773696358398 16752209 62 18264767842929341290 167882 2 18338233743906536210 19301676 85 14804890962476538668 200 152 15267072462107439512 20028762 73 17768534138101444079 20554085 129 18057580162432367464 20645477 70 16916800586712230764 20691752 17 17168147767710355139 21033648 29 18200580518890715280 22149856 69 18191607276686529569 22182313 1 18265074516664281011 22393880 68 18271813388675251087 23366157 5 17970065543531070491 23559900 14 18123744258128505347 2748010 2 18263365798580178691 3298306 158 18343303656604885542 350125 39 18119810205466287441 469060 322 18264227944704039617 495365 180 18058714815292329784 5104073 3 18190746332884571641 5265222 85 18266467688797517508 59755656 215 18265613182803805236 633830 44 17917708015429525257 6443956 14 17981038614200467034 7364860 26 18197490723379941587 7808743 9 18121497114555559488 81228 2 17406545283019920298 9981440 41 18335139808295762419 > <PUBCHEM_SHAPE_MULTIPOLES> 480.22 9.7 4.18 1.13 0.43 4.76 0.18 -8.93 0.93 -0.21 0.4 1.4 -0.19 0.94 > <PUBCHEM_SHAPE_SELFOVERLAP> 1056.623 > <PUBCHEM_SHAPE_VOLUME> 259.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xaa6c0da4>
