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Showing structure for CHEM018255: 7-Aminocephalosporanic acid
441328 -OEChem-10191920563D 30 31 0 1 0 0 0 0 0999 V2000 -1.3363 -2.4298 -0.6231 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4114 1.6222 0.3204 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8746 -0.5501 0.2712 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2017 2.4248 1.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4604 2.5899 -1.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6899 0.4426 -0.7565 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 0.0453 0.2818 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1286 -1.3995 -0.6091 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9469 -1.3237 0.6692 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4385 -0.9312 0.5885 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9164 0.5226 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4226 0.4879 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5808 -0.3735 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 -1.8877 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9996 0.0377 -0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2403 1.9431 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2077 -0.2667 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0113 -0.9538 1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6026 -1.5564 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9986 -1.0848 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 -2.2910 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8052 -2.3496 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5815 -1.3210 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0079 -0.9171 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1260 1.1252 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 -0.3018 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3383 3.3959 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8780 -2.0357 1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 -0.5972 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0710 -0.7220 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 11 2 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 4 16 1 0 0 0 0 4 27 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 17 18 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 441328 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 23 21 10 7 16 15 9 28 5 13 14 26 20 8 11 24 27 2 6 22 17 25 19 29 18 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.45 10 0.26 11 0.58 12 0.12 13 -0.28 14 0.37 15 0.42 16 0.71 17 0.66 18 0.06 2 -0.57 23 0.36 24 0.36 27 0.5 3 -0.43 4 -0.65 5 -0.57 6 -0.57 7 -0.39 8 -0.93 9 0.44 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 1 8 donor 3 4 5 16 anion 4 7 9 10 11 rings 6 1 7 9 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 0006BBF000000001 > <PUBCHEM_MMFF94_ENERGY> 51.9007 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.985 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18335423477947876723 11132069 177 18343024354644035234 11578080 2 17751895112425890244 11680986 33 17978508959845819083 12119455 92 17131829829161205518 12236239 1 18113059342254150598 12382932 28 18340215089534419507 13132413 78 18410017675233404468 13140716 1 18339085993992456848 13214271 11 18272930496847121053 13862211 1 18340483460719416991 14420673 8 17832701267610936370 14614273 12 18191871110881718301 15209294 21 17631469903166004107 15375462 189 18187644725971563218 16945 1 18267882725359589631 17804303 29 18271530900217893073 17846911 113 18342456993838276808 200 152 17675919898343996954 20510252 161 18271248214313690568 20600515 1 18411708698595208892 21029758 11 18343581875964516265 21029758 27 18261965153409309295 21267235 1 18337685194825581438 21339142 126 18336819823476837294 22182313 1 18126588755308576639 2297311 6 18271257053857552174 23366157 5 17901662997043378884 23402539 116 18341886398938339199 23419403 2 16338022157763977127 23463225 33 18335145310159268102 23557571 272 18130240297700951422 23559900 14 18058163002389560712 2748010 2 18125181367487380327 34934 24 18337390418798846091 5104073 3 18408042909985847808 81228 2 18121242911982329152 90316 7 18334010562757218484 > <PUBCHEM_SHAPE_MULTIPOLES> 334.97 7.89 2.49 0.97 8.4 0.8 0.03 -2.07 1.5 -1.42 -0.33 0.31 0.05 -0.53 > <PUBCHEM_SHAPE_SELFOVERLAP> 690.224 > <PUBCHEM_SHAPE_VOLUME> 193.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018255: 7-Aminocephalosporanic acid
