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Showing structure for CHEM017828: Zoalene
3092 -OEChem-09042104433D 23 23 0 0 0 0 0 0 0999 V2000 -2.2843 -2.5117 -1.1065 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4345 3.5409 0.0194 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7031 3.0412 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -2.0235 -0.0047 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7624 0.0889 0.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4965 2.7015 0.0068 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8787 -0.8019 0.0027 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.3112 -2.5171 1.1865 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1722 0.3434 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8297 -1.0087 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 1.3163 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 -1.3880 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 -0.4154 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1698 0.9368 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 0.7450 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8508 -2.0477 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7554 -2.4485 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 1.6921 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8896 1.2799 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8748 1.3021 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2941 -0.1135 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 -2.1537 2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0173 -3.2439 1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 M CHG 4 2 -1 4 -1 6 1 7 1 M END > <PUBCHEM_COMPOUND_CID> 3092 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.57 10 0.09 11 0.13 12 -0.15 13 0.13 14 -0.15 15 0.14 16 0.54 17 0.15 18 0.15 2 -0.52 22 0.37 23 0.37 3 -0.52 4 -0.52 5 -0.52 6 0.91 7 0.91 8 -0.8 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 8 donor 6 9 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00000C1400000002 > <PUBCHEM_MMFF94_ENERGY> 66.6203 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.836 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 17257371838912920412 10967382 1 18410855421515810068 11680986 33 18267859674074881305 12138202 78 17905879632714895303 12553582 1 18267027347951934798 12759256 9 17907295812081282930 13140716 1 18410575123391683520 13380535 76 17472137280550576281 14790565 3 17254858875577658029 14817 1 15839341858773783659 15042514 8 18265336114173571843 16945 1 18338797797560732654 193761 8 18266740379717054421 19868273 325 18410009970125495646 20510252 161 18126843785812845784 20645476 183 17612059004530117190 20645477 70 17472119048757945927 20871998 184 18343308037086470535 21041028 32 18193009316207162403 21524375 3 17762896563341891944 2334 1 18266460004008884716 23388829 49 17839452628916478758 23402539 116 18198890432031519973 23419403 2 17179344283515490116 23557571 272 18343030986516619782 23559900 14 17840021846372780734 23598291 2 17482846949202426351 241688 4 18411133679567141739 257057 1 18340193206533731982 2748010 2 18268704077176424028 3071541 236 18117825625643030314 3071541 250 18121796185627386982 352729 6 17978511936025890548 43471831 8 17615126581662377459 54173680 148 18409451353736203146 7364860 26 17834957851078074692 81228 2 18410003308588820360 > <PUBCHEM_SHAPE_MULTIPOLES> 284.98 4.18 3.77 0.71 2.5 2.79 0.02 -2.88 0.04 -1.09 0.04 -0.37 -0.32 0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 608.423 > <PUBCHEM_SHAPE_VOLUME> 159.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017828: Zoalene