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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM044167: (1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanol
107171 -OEChem-10101915343D 51 53 0 1 0 0 0 0 0999 V2000 -4.2831 -2.2633 0.7479 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 0.2143 -0.9393 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0328 1.3927 -0.4888 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5872 -0.6635 0.2258 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7349 2.1811 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 0.2610 1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3227 -0.5814 -2.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 1.3085 1.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 0.8866 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 -1.0610 -1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8521 2.4100 -1.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 -1.5150 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6073 -1.6451 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 -0.2438 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2217 1.5693 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2152 -0.6699 -0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0213 0.0127 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5241 1.1340 0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4114 -0.4540 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3012 -0.4072 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4516 -1.8661 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8521 0.7005 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6255 2.6788 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 2.9968 1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5174 -0.3163 2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0677 0.7748 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2941 0.0632 -2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9392 -1.4299 -2.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 0.8400 2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6832 1.9377 2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 -1.0977 -2.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0603 -2.0932 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 1.9934 -2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8210 2.7523 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2995 3.2972 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4254 -2.2277 -1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5528 -0.9005 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3119 -2.4499 0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7041 -1.1519 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0517 -2.1287 1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8902 2.4650 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 -1.5499 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1364 1.6911 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9306 -1.7085 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8760 0.2180 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9619 -1.1098 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3357 -0.6638 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3014 0.5966 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8411 -1.9119 2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4777 -2.1381 1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0769 -2.6259 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 107171 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 21 44 40 14 32 88 16 34 90 77 59 1 86 52 42 82 81 62 37 89 7 18 68 3 27 35 46 19 45 79 65 15 22 87 91 53 2 70 60 25 33 28 9 55 30 54 61 74 73 20 51 36 80 38 41 72 47 43 8 17 71 83 6 4 57 26 29 67 13 10 31 84 56 63 76 75 11 50 49 66 64 85 48 39 78 58 5 12 24 23 69 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 10 0.14 12 0.28 14 -0.14 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 0.14 3 0.14 41 0.15 42 0.15 43 0.15 44 0.4 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 3 19 20 21 hydrophobe 6 2 3 4 5 6 8 rings 6 2 3 7 9 10 14 rings 6 9 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 0001A2A300000015 > <PUBCHEM_MMFF94_ENERGY> 76.579 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.515 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18410856577247381506 10863032 1 17969479564458425165 10948715 1 16198755597260982409 12011746 2 18059858329028949373 12077114 3 17632016347074751281 12251169 10 17775567567274014935 12633257 1 18201454548871487433 12714826 92 18339917126542321356 13103583 49 18341629138997962139 13134695 92 18054783151512948549 13140716 1 17630034099540633326 13224815 77 18271800216696109000 13544653 18 17603307063613170182 13583140 156 18264750100931254896 13675066 3 16343703214581301522 14178342 30 17915760711743299401 14289901 80 17822009770959888696 15209289 33 18411984663208129970 15209294 21 16056880221475998034 15309172 13 17632292371980433142 15375462 478 18129947896285143831 15534591 1 11600007639373340525 16752209 62 16515948329179373147 16945 1 18057625195480742509 1813 80 18261405467430657773 19862831 5 12251899287483719138 200 152 16660365883063526684 20028762 73 17631446946229067823 20261772 1 17561082548699847630 20281475 54 18334575707786776122 20775530 9 17389112440109543722 21033648 29 16128088941251085194 23402539 116 18202279234548878615 23419403 2 14258206819614941445 23559900 14 18113889494496339516 24859131 72 18343866614905511659 2748010 2 17487910998922003660 2838139 119 11599734934641351179 3286 77 18059292170576566024 5104073 3 18201711805260878010 53917941 68 12685077181760598679 57724786 102 13398627295116527226 6786 2 16524669393381302628 > <PUBCHEM_SHAPE_MULTIPOLES> 426.3 7.96 2.24 1.73 8.29 0.32 -0.39 -4.28 2.56 -1.48 0.22 -0.63 0.06 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 900.091 > <PUBCHEM_SHAPE_VOLUME> 238.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044167: (1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanol