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Showing structure for CHEM004079: Silvex (2,4,5-TP)
22173987 -OEChem-10091907263D 21 21 0 1 0 0 0 0 0999 V2000 -0.4573 -3.1422 -0.2628 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 2.7868 0.0449 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4947 0.3417 0.2711 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 -0.6780 -0.4401 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8102 0.4342 -1.0014 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9113 2.0382 0.3516 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1262 -0.1741 0.5684 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0803 -0.4489 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8317 -1.3581 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9885 -1.5030 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5312 0.8692 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8905 1.1330 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3479 -1.2391 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7988 0.0788 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 0.8615 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5641 0.3253 1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3555 -1.9553 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 -1.0280 1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 -2.0240 1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1724 1.6927 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0549 -2.0628 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 15 1 0 0 0 0 6 15 2 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 M CHG 1 5 -1 M END > <PUBCHEM_COMPOUND_CID> 22173987 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 25 21 10 12 24 7 18 19 6 9 20 11 16 15 2 8 4 3 5 13 17 14 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.18 10 0.18 11 -0.15 12 0.18 13 -0.15 14 0.18 15 0.91 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.36 5 -0.9 6 -0.9 7 0.17 8 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 5 6 15 anion 6 8 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 0152592300000001 > <PUBCHEM_MMFF94_ENERGY> 40.612 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.43 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18342457066853065036 10967382 1 18411136939631993821 11132069 177 18201716301289743953 11680986 33 17620469113178520571 12173636 292 18411976970694745661 12251169 10 18335973195270602594 12932764 1 18260260867499822124 13140716 1 17976537539644711936 13538477 17 18335131042315041810 14144814 61 18409727357071985968 14648413 74 17762903160960453779 15042514 8 18337956813042518227 15279307 12 18259983803629078546 15309172 13 18412271640048268867 15442244 35 18264201414237059050 15669948 3 18340199807967200142 15775835 57 18334579048785990080 16945 1 18339915012874930195 18186145 218 18131070407025063481 193761 8 13222712598466514263 20510252 161 18343868809744738945 20528008 55 18411415141954492165 20559304 39 18336259051303768314 20645476 183 18114190781909481319 20645477 56 18342458183697373992 20871998 184 18127699442082736039 21501502 16 18335980857249535392 21524375 3 18336825277995606243 22445834 79 17896589609737365874 2334 1 18409727326859664700 23402539 116 18271518788753139895 23463225 33 18262512576887377938 23526113 38 17699599994161456758 23557571 272 17912658091983056492 23559900 14 18201722860132150950 23598294 1 18337667649937048619 2748010 2 16679773044819513484 6333272 397 18411419475565833921 7097593 13 17898554394124700498 7364860 26 18052821342984445559 81228 2 17911502509299216235 > <PUBCHEM_SHAPE_MULTIPOLES> 296.69 6.54 2.78 0.82 0.47 0.56 -0.07 -2.52 -0.56 -0.57 0.08 0.48 0.1 -0.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 589.104 > <PUBCHEM_SHAPE_VOLUME> 179.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004079: Silvex (2,4,5-TP)