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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for T3D4740: Hexestrol
3606 -OEChem-09292115323D 42 43 0 1 0 0 0 0 0999 V2000 -3.7593 2.9917 0.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7663 2.9898 -0.5163 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6488 -1.6124 -0.4513 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6498 -1.6155 0.4384 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4960 -2.8985 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 -2.9015 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 -0.3647 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4942 -0.3674 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 -2.9399 -1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7084 -2.9752 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 0.5181 -1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7105 0.5098 1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0036 -0.1707 1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0068 -0.1677 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4759 1.6565 -0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4807 1.6485 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7723 0.9677 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 0.9710 -1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 1.8813 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 1.8791 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 -1.6022 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3369 -1.6101 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8996 -3.7736 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7911 -3.0344 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8246 -3.0133 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 -3.7806 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4808 -2.7867 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2281 -3.9164 -1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4725 -2.1813 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 -3.9488 1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 -2.2070 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4116 -2.8566 2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 0.3525 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3005 0.3396 2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8341 -0.8727 1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8364 -0.8649 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6525 2.3605 -1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6579 2.3482 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 1.1368 2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 1.1448 -2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8199 3.5113 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8272 3.5051 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 41 1 0 0 0 0 2 20 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 13 35 1 0 0 0 0 14 18 2 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3606 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 4 2 3 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.53 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 0.08 3 0.14 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.14 40 0.15 41 0.45 42 0.45 7 -0.14 8 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 donor 1 10 hydrophobe 1 2 donor 1 9 hydrophobe 4 3 4 5 6 hydrophobe 6 7 11 13 15 17 19 rings 6 8 12 14 16 18 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00000E1600000001 > <PUBCHEM_MMFF94_ENERGY> 53.3991 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.523 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18194151609614251133 10498660 4 18194115441863184053 10871710 139 18047761678331161981 12173636 292 18340210811625835965 12633257 1 17756728333739472881 12788726 201 18049717726422082987 128993 33 18410586079779759425 13132413 78 17979630144242431018 13134695 92 17756982307571165906 13140716 1 18265050228634401547 13294875 104 18343015554656992184 133893 2 17604689137166636506 13965767 371 18114169818406640228 14142880 1 18263644142130436157 14178342 30 18339350972195163672 14386348 128 18339093639018704936 14614273 12 18190448536214341087 14955137 171 18050015393574017922 15238133 3 17472152678003317481 15490181 7 18338811073115045838 16945 1 18338229341654702558 17134986 127 18339931402602163101 17357779 13 17627222704406553607 18785283 64 18120387466477423745 18981168 100 18411135839888211969 20510252 161 17978226385309832348 20600515 1 17982723074725967466 20645476 183 18270965644004196743 20671657 1 18336828580788338798 20739085 24 17477215928943530018 21041028 32 17686340867556765116 21501502 16 18410848867353960078 21524375 3 18411429418114703586 23175994 123 17686345265281600931 23402539 116 17692244557961573246 23419403 2 16463415811135824182 23557571 272 17981891053217514798 23558518 356 18264214767116646862 238 59 18119793726056509933 283562 15 18049719912529132418 305870 269 18335137613883679344 350125 39 18410293609739713515 469060 322 17973448990408106755 589210 1 18338503196974665478 6442390 28 18193583235248880755 6992083 37 18050829044942037738 74978 22 18342452591233366086 7808743 9 18339369689668602784 81228 2 17835532891459711250 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 5.99 4.08 1.36 0 1.56 0 -4.09 0 -0.02 0.02 0 -0.08 -1.6 > <PUBCHEM_SHAPE_SELFOVERLAP> 841.685 > <PUBCHEM_SHAPE_VOLUME> 225.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4740: Hexestrol