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Showing structure for CHEM004187: C.I. Vat Yellow 4
31412 -OEChem-10091907313D 38 43 0 0 0 0 0 0 0999 V2000 3.0210 -2.8849 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0211 2.8848 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 0.1118 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 -0.1119 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6209 -0.9782 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6209 0.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1653 1.4389 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 -1.4388 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0855 -0.7200 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0857 0.7200 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5705 0.6007 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5705 -0.6007 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0941 -2.2807 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 2.2806 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6161 -1.7288 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6161 1.7287 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 2.5123 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 -2.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0534 -1.7445 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0535 1.7445 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9454 0.8856 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9454 -0.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4251 -1.4657 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 1.4658 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8708 -0.1513 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 0.1513 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7339 -3.1581 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7339 3.1580 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6285 3.5407 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6285 -3.5407 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7739 -2.7941 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7740 2.7940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3110 1.9090 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3110 -1.9089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1419 -2.2821 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1419 2.2820 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9346 0.0654 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9346 -0.0654 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 16 1 0 0 0 0 7 17 2 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 19 2 0 0 0 0 10 12 1 0 0 0 0 10 20 2 0 0 0 0 11 16 1 0 0 0 0 11 21 2 0 0 0 0 12 15 1 0 0 0 0 12 22 2 0 0 0 0 13 18 2 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 23 1 0 0 0 0 19 31 1 0 0 0 0 20 24 1 0 0 0 0 20 32 1 0 0 0 0 21 25 1 0 0 0 0 21 33 1 0 0 0 0 22 26 1 0 0 0 0 22 34 1 0 0 0 0 23 25 2 0 0 0 0 23 35 1 0 0 0 0 24 26 2 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 31412 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.57 11 0.09 12 0.09 13 -0.15 14 -0.15 15 0.4 16 0.4 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 7 0.09 8 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 6 10 12 20 22 24 26 rings 6 3 4 5 8 13 18 rings 6 3 4 6 7 14 17 rings 6 3 5 7 9 11 16 rings 6 4 6 8 10 12 15 rings 6 9 11 19 21 23 25 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> 1 > <PUBCHEM_CONFORMER_ID> 00007AB400000001 > <PUBCHEM_MMFF94_ENERGY> 94.0597 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.752 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18337100285616973440 10411042 1 17906453225967508950 10616163 171 18411982429534615236 10675989 125 16894819948982508693 10906281 52 18337692882689992522 10967382 1 18410575093321669734 1100329 8 18266740379426488346 11112241 14 16340866637806722288 11135609 12 17750814310144530267 11963148 33 18336258050092306410 12011746 2 18410575106137915510 12107183 9 17762055432651670219 12236239 1 18410856572524691457 12788726 201 17561092371042199424 12838862 33 18339060679808973028 13140716 1 17978510063404318961 13402501 40 18410575101842948160 13862211 1 18410570712413037666 14341114 176 18409736153407672635 14787075 74 18408602578003927563 14790565 3 18410860979193266372 15196674 1 18410855442948292613 15927050 60 17550105209381799396 1601671 61 18410855481650477618 17349148 13 18113618992981734876 17492 89 18266740177785416010 1813 80 17312825961146972292 19591789 44 18410855421573884302 20028762 73 18130221666027969639 21236236 1 18412545397164148153 21267235 1 18411144627692161870 21279426 13 18338516330983981519 21421861 104 18114453445383123018 22393880 68 18266465304304516054 23402539 116 18342452681585753263 23559900 14 18339634650706699801 3004659 81 18260830406434300300 3178227 256 18336560407974210355 335352 9 18410855498782867903 338550 245 18335143132574127468 34934 24 18411415146186500214 350125 39 18410856576846480745 3680242 22 18334854983582157954 3886686 26 17036943968971047082 4073 2 18041285460053620195 4214541 1 18410573955129300321 474229 33 18411699898048846663 5104073 3 18338798901177353097 59755656 215 18410014329897213398 6138700 20 18409450271752487162 9709674 26 18410863135609779342 > <PUBCHEM_SHAPE_MULTIPOLES> 523.33 12.11 2.99 0.61 0 0 0 0 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1233.092 > <PUBCHEM_SHAPE_VOLUME> 260.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004187: C.I. Vat Yellow 4