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Showing structure for CHEM045031: 4-hydroxyphenyl-alpha-D-glucopyranoside
158637 -OEChem-10101916073D 35 36 0 1 0 0 0 0 0999 V2000 -0.9952 -0.8073 -0.8926 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9604 1.9217 0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9984 -0.6725 1.2408 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2631 0.6931 0.4437 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2669 2.8388 -0.5206 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0454 -3.4348 -0.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6419 -0.3889 -0.0839 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7885 1.1422 0.2572 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1613 -0.3368 0.1366 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7162 1.5109 -0.7660 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9100 -1.2255 0.1269 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5380 0.5363 -0.7260 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2480 -2.6879 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5985 0.4245 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 -0.8441 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 1.4220 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 -1.1180 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8934 1.1482 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3139 -0.1218 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4576 1.3880 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7411 -0.4965 -0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1672 1.4997 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3975 -1.1791 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0854 0.7688 -1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7226 -2.8118 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9102 -3.0996 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5773 1.7707 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8407 -0.2010 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8195 2.8455 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 -3.0868 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3016 -1.6407 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2087 2.4125 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -2.1104 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6162 1.9330 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1476 0.4123 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 27 1 0 0 0 0 3 9 1 0 0 0 0 3 28 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 29 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 7 19 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 158637 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 37 16 40 38 6 32 22 34 28 19 9 21 39 3 12 2 24 30 27 23 41 31 25 15 5 33 7 17 4 20 13 8 26 36 18 11 35 10 14 29 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.56 10 0.28 11 0.28 12 0.56 13 0.28 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.68 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 4 -0.36 5 -0.68 6 -0.68 7 -0.53 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 donor 6 1 8 9 10 11 12 rings 6 14 15 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 00026BAD00000001 > <PUBCHEM_MMFF94_ENERGY> 60.3245 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.03 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18341324557107630976 10616163 171 18411418453485573446 11552529 35 17773877686706424527 12011746 2 18410005533967507085 12173636 292 18337384920676750893 12251169 10 18340772627797256281 12500047 106 18411413999239886404 12553582 1 18262507199741330218 12633257 1 18130517408553078419 12969540 114 18116972443807728645 13004483 165 17769638030147352319 13167823 11 18040992896299357258 13675066 3 17989200478302966248 14965852 173 18411414042479651286 15042514 8 18265057019294740251 15309172 13 18339928112878636977 15375358 24 18130786737768418566 17804303 29 18411984658786425532 17834074 16 18411419505667502258 1813 80 17386285509819608837 19141452 34 18342178920607903643 200 152 17489576857748472173 20510252 161 18343302531302394041 20645477 70 16988283058990925822 21267235 1 18409456911423721730 221490 88 18340207518150460010 23402539 116 18343013424532593967 23557571 272 18342746247169702252 23559900 14 18269826670169893720 23566358 27 18045792435857613964 2748010 2 18265349326236383143 2838139 119 15122958266564357089 4214541 1 18411981360451852824 5104073 3 18412539933965579648 6287921 2 18048316931845983788 69090 78 18411412891259604367 77779 3 18411419531595730456 81228 2 18194102243671289259 8809292 202 18411699915582247714 9709674 26 18344146994834581702 > <PUBCHEM_SHAPE_MULTIPOLES> 349.93 8.57 2.71 0.81 7.66 1.14 -0.02 -0.17 -1.18 -2.45 0.29 -0.3 -0.07 0.52 > <PUBCHEM_SHAPE_SELFOVERLAP> 733.417 > <PUBCHEM_SHAPE_VOLUME> 195.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045031: 4-hydroxyphenyl-alpha-D-glucopyranoside
