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Showing structure for CHEM030224: Hericenone B
131752008 -OEChem-09042107433D 63 65 0 0 0 0 0 0 0999 V2000 -0.9647 -0.3048 -1.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9328 -0.1387 -1.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8695 3.7935 0.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7675 -1.9754 0.8741 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 1.9818 -0.7478 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 3.2060 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5893 2.8532 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4178 1.5500 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0904 1.8201 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 0.9856 -1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8253 0.9643 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9352 1.7338 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5069 3.6186 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7487 1.2522 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7778 3.0491 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3206 1.1502 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2332 -0.1180 0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8597 0.6510 0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1730 -0.6160 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1342 -0.2458 1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8558 -1.2566 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0346 -1.8041 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6268 5.1161 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 -1.5124 1.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3796 -2.5232 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6922 -0.9290 2.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2807 -2.6511 1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 -2.4153 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3881 -3.5581 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 -4.2537 -0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -4.0578 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1315 -5.3653 -1.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 4.0285 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3837 3.4050 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5227 2.7944 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2711 1.1459 -1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3135 4.6223 0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8348 1.2044 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5937 1.9337 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0040 1.9183 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3326 0.3761 -1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 1.4252 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 -0.6840 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 0.6323 1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7110 -1.1697 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7708 -2.5711 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 -1.5230 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6019 5.5612 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1634 5.7423 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 5.1138 1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6983 -1.3564 2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7485 -0.0400 2.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0374 -1.6515 2.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8017 -1.6121 2.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8634 -3.4099 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9092 -3.6372 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2242 -3.8093 -1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2194 -3.7477 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5582 -4.9961 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 -3.3182 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9577 -6.3223 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0370 -5.4699 -2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2969 -5.1729 -2.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 43 1 0 0 0 0 2 10 2 0 0 0 0 3 15 1 0 0 0 0 3 23 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 19 26 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 25 2 0 0 0 0 21 45 1 0 0 0 0 22 28 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 27 2 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131752008 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 155 28 12 173 192 78 68 17 131 34 137 75 153 46 139 64 59 47 125 6 11 43 141 178 20 159 40 16 184 193 82 147 87 133 112 73 72 174 90 39 169 123 118 66 102 127 120 77 65 186 115 187 154 142 135 93 91 81 70 113 31 189 148 171 134 106 97 158 122 117 95 190 176 94 124 4 83 177 164 99 45 107 84 9 163 128 103 76 180 50 69 166 108 98 149 96 52 88 63 42 144 136 140 60 15 44 138 14 167 188 161 61 8 23 179 111 157 22 182 25 156 3 183 104 119 58 27 168 32 114 89 80 152 13 150 26 71 55 162 29 41 181 21 130 126 175 172 5 79 33 36 170 57 19 67 143 105 37 116 54 129 30 38 160 146 145 51 49 121 10 35 56 185 48 100 86 62 85 92 18 101 7 53 2 191 132 24 74 109 165 151 110 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 41 1 -0.53 10 0.54 11 0.08 12 -0.14 13 -0.15 14 0.14 15 0.08 16 0.28 17 -0.14 18 -0.29 19 -0.28 2 -0.57 20 -0.15 21 -0.15 22 0.2 23 0.28 24 -0.15 25 -0.15 26 0.14 27 -0.15 28 0.49 29 -0.14 3 -0.36 30 -0.28 31 0.14 32 0.14 37 0.15 4 -0.57 42 0.15 43 0.45 44 0.15 45 0.15 5 -0.66 54 0.15 55 0.15 56 0.15 57 0.15 6 0.44 7 -0.14 8 0.09 9 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 donor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 3 30 31 32 hydrophobe 5 5 6 7 8 10 rings 6 17 20 21 24 25 27 rings 6 7 8 11 12 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 196 > <PUBCHEM_CONFORMER_ID> 07DA604800000001 > <PUBCHEM_MMFF94_ENERGY> 81.7799 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.759 > <PUBCHEM_SHAPE_FINGERPRINT> 10462674 296 17767684228534940278 11513181 2 18270959038308365374 12422481 6 18189916231390290211 12633257 1 18198075865919725253 12788726 201 18336842964539354669 13140716 1 18052536861541580020 14279260 333 17750229228404910050 14394314 77 18339083812940621113 15297060 5 17912919492176981840 15484559 13 16598668780714111221 16728300 4 18186798085097113867 19311894 1 18123480641974296062 19319366 153 17393071807698432157 20764821 26 18410852144535398310 21421861 104 18261967339574290048 21703447 108 17191496228007601703 23559900 14 17839749166950626420 392239 28 18121204635919979712 463206 1 17974289025575875730 532947 4 16895382898666462741 6287921 2 17331948431301912643 7097593 13 18050007989234190879 > <PUBCHEM_SHAPE_MULTIPOLES> 630.09 9.23 7.16 1.57 4.38 1.87 -0.39 1.7 -3.71 -4.53 1.77 -0.27 1.08 -1.88 > <PUBCHEM_SHAPE_SELFOVERLAP> 1338.029 > <PUBCHEM_SHAPE_VOLUME> 352.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030224: Hericenone B
