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Showing structure for T3D2976: Diphenhydramine
3100 -OEChem-03112023293D 40 41 0 0 0 0 0 0 0999 V2000 1.1059 -0.1835 -0.0781 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 -0.6273 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1675 -0.0764 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 1.2595 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0612 -1.2529 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 0.8427 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 0.6689 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6592 1.8446 1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0113 -1.6643 1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 1.8642 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9042 -1.8847 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0963 -0.7539 1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 -0.7967 -0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2403 3.0751 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 -2.7463 0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 3.0948 -1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 -2.9666 -1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9512 3.7001 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6913 -3.3973 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 -0.1197 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6469 1.8477 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0813 0.8350 1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1581 0.7173 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9941 1.4950 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8876 1.3713 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1286 -1.1692 2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 1.4017 -1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1663 -1.5596 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -0.9029 1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 0.1055 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6843 -1.6502 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6120 -1.7900 -0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9323 -0.0449 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0582 -0.7282 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9171 3.5470 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5839 -3.0824 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8621 3.5781 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 -3.4723 -2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 4.6575 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3318 -4.2395 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 14 1 0 0 0 0 8 25 1 0 0 0 0 9 15 1 0 0 0 0 9 26 1 0 0 0 0 10 16 2 0 0 0 0 10 27 1 0 0 0 0 11 17 2 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3100 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 13 14 12 2 10 8 9 4 5 11 1 15 7 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.56 10 -0.15 11 -0.15 12 0.27 13 0.27 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 25 0.15 26 0.15 27 0.15 28 0.15 3 0.57 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.14 40 0.15 5 -0.14 6 0.28 7 0.27 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 cation 6 4 8 10 14 16 18 rings 6 5 9 11 15 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 00000C1C00000003 > <PUBCHEM_MMFF94_ENERGY> 59.7654 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11265709 11 18193561287902434474 11357001 24 18409167709790289834 11578080 2 17701806907356080817 121448 382 18054200186315862061 12553582 1 18123472941023821166 12643181 29 17981333288414330998 12714826 92 18343868827177555786 12788726 201 18335130990596216626 13004483 165 18339636870798258987 13134695 92 17838327837554355951 13681431 1 17759232294876964857 13931106 250 18200292390935270334 14178342 30 18264470846537123674 15042514 8 18410582790261909995 15842332 3 17822005373034638802 17539 30 18411128156281436037 1813 80 18122628515761223846 21202864 24 18340221695162673881 21339142 126 18413392059318671098 21524375 3 18119526535671539953 21731228 192 18049442547825613704 22112679 90 18121246391011437821 2255824 54 17186438491114015439 22907989 373 18409449197947392892 23419403 2 17629457951442731913 23557571 272 18194098919451082944 23598288 3 18116455737118069844 3027735 51 18129931295878505375 3091708 16 9131314888995986121 3729539 64 17115814128180403782 6992083 37 18056779829863310051 7097593 13 17692819602358484747 7164475 11 18337110163555943916 7364860 26 17259060126295992177 7615 1 17749381560578328424 81228 2 18336253639154657329 90316 7 18341617078428932307 9862522 239 18265332802695303280 > <PUBCHEM_SHAPE_MULTIPOLES> 380.16 6.51 4.92 1.3 12.68 1.67 -0.01 -3.73 0.51 -6.86 -1.06 -0.17 -0.08 -0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 795.998 > <PUBCHEM_SHAPE_VOLUME> 215.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2976: Diphenhydramine