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Showing structure for CHEM027443: Camelliol B
131751389 -OEChem-09042105143D 83 84 0 1 0 0 0 0 0999 V2000 8.5639 0.2873 3.3339 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2804 0.1391 1.2915 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1934 -0.2102 0.2305 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7144 -2.0777 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7966 -0.8694 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2322 -1.0588 1.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8013 -1.6799 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0782 1.3649 0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3570 1.0050 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6191 0.4628 2.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1903 2.5770 0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8200 2.2701 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8923 -3.2742 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3947 -2.5071 -2.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9908 0.6544 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0428 3.5158 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9097 0.5749 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4064 0.0709 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4647 0.7927 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6972 0.0894 -1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5244 2.2955 -0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9635 0.4573 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2236 -0.1878 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6319 -1.5252 -0.2663 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9184 -1.4310 1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9584 0.4050 -1.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 -2.6230 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1162 -0.5326 1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5950 1.7384 -2.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2131 -0.1819 -2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4394 -0.5416 3.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5119 -0.9346 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3616 -0.1150 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9925 -1.1916 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0668 -0.7458 2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7051 -1.8395 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4017 -2.5578 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5010 -0.9721 -0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8443 1.6474 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6250 1.1220 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0685 -0.4045 3.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3763 0.7296 3.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9077 1.2919 2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0537 3.1360 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7283 3.2455 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5368 -4.1410 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3673 -3.0522 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1366 -3.5766 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0593 -3.3637 -1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9969 -1.6940 -2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6533 -2.7950 -2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0366 -0.3051 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 1.3693 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5302 4.0469 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0094 3.3225 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0040 4.1849 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7854 1.5520 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2282 -0.1042 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 -1.0151 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5443 -0.9936 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8194 0.3735 -2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1482 2.6675 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.7544 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 2.6516 -1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 0.1635 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1007 1.5421 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5630 -1.8822 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0373 -1.1031 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1421 -2.4416 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 -2.4852 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3236 -2.6584 -1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0077 -3.6039 -0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -0.8575 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9229 0.4998 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3629 2.4796 -2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5426 1.6486 -3.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6319 2.1424 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 0.2588 -3.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1218 -1.2586 -2.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0715 0.0145 -1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6747 -1.5559 3.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5912 -0.1644 3.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7323 0.2519 4.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 83 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 11 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 16 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 17 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 18 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 19 2 0 0 0 0 18 59 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 23 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 24 67 1 0 0 0 0 25 28 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 31 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751389 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 65 28 76 9 141 63 46 168 52 163 51 42 78 62 128 58 35 77 30 64 116 31 151 44 68 114 83 157 7 129 39 73 43 8 149 29 156 79 23 121 154 27 72 55 90 67 99 107 5 104 21 25 60 10 84 96 134 48 158 89 160 57 37 137 4 142 24 61 100 147 20 102 105 13 40 32 36 85 2 133 119 120 164 18 12 54 15 47 3 45 22 97 33 166 152 110 115 91 101 98 17 112 139 11 41 144 124 150 38 94 93 146 161 86 56 81 87 123 125 50 49 34 106 159 71 122 75 6 162 59 148 14 88 16 69 126 74 113 153 131 70 109 103 140 143 26 92 169 66 138 111 130 53 127 108 95 165 19 135 132 145 118 80 167 82 117 155 136 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.68 11 0.14 12 -0.28 15 0.14 16 0.14 17 0.14 18 -0.29 19 -0.28 20 0.14 21 0.14 22 0.14 23 -0.28 24 0.14 26 -0.28 29 0.14 3 0.14 30 0.14 31 0.28 59 0.15 83 0.4 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 21 hydrophobe 1 27 hydrophobe 3 26 29 30 hydrophobe 3 4 13 14 hydrophobe 6 2 3 4 5 6 7 rings 6 2 3 8 9 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 07DA5DDD00000001 > <PUBCHEM_MMFF94_ENERGY> 63.6317 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.644 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 15841550790603321867 10319926 262 18202283593766526289 11135926 11 16298661694937463307 11524674 6 16702310040314291311 11991303 11 14201698479829391969 13782708 43 16877941603744814462 14118638 360 17749396970757846508 14347332 77 18408606959219080157 14856354 85 18340215171619119503 14904525 67 16128374827138013000 15183329 4 18334863835193477534 15250474 111 18335137600503704350 15326921 28 17838905837285387905 15352257 5 17917444106805583646 15419008 91 17632569418994276040 15467298 65 18259983773143185306 1577012 14 17895202082119291876 15799311 1 18339380615869751183 18393751 57 16692426792322985729 18927931 339 18337121124681910917 19958102 18 16515408468896217530 23081809 10 18113342998578505524 23522609 53 18121536576145707477 3004659 81 17895486830493636564 335507 130 18262816119701279486 3504750 166 18263918839390005078 397830 11 17132108082854259190 4403749 210 17703778224435833031 5080951 261 18060407011918567973 5104073 3 17775284958436396944 > <PUBCHEM_SHAPE_MULTIPOLES> 632.1 26.53 3.07 2.55 27.08 0.16 1.5 -9.87 7.2 -5.14 -0.93 5.92 -0.27 -3.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 1254.406 > <PUBCHEM_SHAPE_VOLUME> 375.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027443: Camelliol B
