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Showing structure for #
91564342 -OEChem-10091902193D 45 45 0 1 0 0 0 0 0999 V2000 1.4569 -1.6788 0.2089 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8669 3.4709 -0.3367 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9263 2.9119 0.7025 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3955 -2.1078 -0.9560 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1754 1.9166 -0.8511 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 0.0369 -1.9106 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8451 -2.3733 0.6182 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4411 -2.2051 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8276 -1.2947 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4056 -3.2052 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3581 0.1411 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4365 -3.7578 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3858 1.1556 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9746 -2.9831 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9563 2.5784 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6858 -1.3696 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 0.0145 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 1.1118 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2296 0.2059 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 2.4006 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6193 1.4948 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8525 2.5921 0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0938 0.9444 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 -2.2643 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5067 -2.2921 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0640 -1.2016 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9915 -1.4327 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8004 -1.4405 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3382 -3.0945 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.2328 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 0.3390 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1772 0.2881 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4574 -3.9619 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8612 -4.5494 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4623 -3.8300 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3467 0.9906 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5209 1.0418 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 -3.1183 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 -3.7246 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5942 4.3970 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8351 -0.6410 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 3.2774 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5199 1.6440 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1578 3.5957 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6385 1.7956 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 40 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 23 1 0 0 0 0 5 45 1 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91564342 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 159 247 206 217 223 189 44 254 95 198 194 238 110 168 58 85 120 137 134 123 235 142 23 128 213 109 166 148 239 203 226 152 83 21 69 151 190 77 215 39 197 225 167 50 165 89 46 107 158 29 196 161 214 126 12 212 127 87 220 191 64 186 70 133 246 65 169 113 104 149 249 108 80 172 245 241 116 68 94 216 92 41 75 119 251 209 141 76 228 55 33 16 162 173 93 24 154 176 11 101 103 210 144 195 62 59 146 243 14 20 188 35 43 27 143 60 224 138 52 205 219 2 25 157 175 10 118 114 111 78 150 48 156 6 79 211 155 222 147 250 90 231 36 174 145 4 163 105 30 124 13 57 73 102 229 135 234 9 98 237 202 28 201 112 221 99 63 227 61 160 32 185 22 170 153 183 130 5 82 171 18 7 8 97 53 72 164 180 49 218 117 31 45 230 34 129 71 193 179 3 56 67 242 199 248 121 200 192 232 139 15 84 131 17 177 86 26 125 233 252 115 207 236 37 106 88 132 208 204 187 244 81 51 74 253 19 140 38 100 40 47 178 184 122 181 240 54 96 182 66 42 136 91 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.43 13 0.06 14 0.28 15 0.66 16 0.63 17 0.09 18 0.09 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.63 3 -0.57 4 -0.57 40 0.5 41 0.15 42 0.15 43 0.15 44 0.15 45 0.5 5 -0.65 6 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 2 3 15 anion 3 5 6 23 anion 3 7 8 10 hydrophobe 3 9 11 13 hydrophobe 6 17 18 19 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0575293600000001 > <PUBCHEM_MMFF94_ENERGY> 50.3178 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.017 > <PUBCHEM_SHAPE_FINGERPRINT> 10670039 82 18120108422599921996 10708813 3 18337958865972893769 1100329 8 18194399987836612562 11370993 70 18411415098857210865 11725454 13 17273412996666715114 12107183 9 18262502703306386306 12633257 1 18263067843476499336 12788726 201 17974862970682264037 12925494 130 17832432999779973713 12978246 48 18335425720190006217 13140716 1 18336539439495822074 13965767 371 17968650502283724923 14081887 123 18268711786827551017 14178342 30 18334577979391822597 14251764 38 18410571824872572185 14790565 3 18120098544623858580 15003188 8 18188481385674917237 15256400 18 18337672018013259634 17093844 170 18265331707710952424 20398071 114 18411413986713934329 22113638 7 17404303391906724983 22749437 52 18410014351266223299 23559900 14 18272371923892616184 3117164 225 18336531738862093138 5895379 119 18189064251333232636 6328613 192 18187650271359735764 653340 110 18338794619374650065 7064713 232 18334572455895334644 9709674 26 18413393137497491039 > <PUBCHEM_SHAPE_MULTIPOLES> 438.11 10.11 4.99 1.03 1.97 0.05 0.21 5.51 -2.37 5.43 -0.41 -0.68 0.11 1.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 889.432 > <PUBCHEM_SHAPE_VOLUME> 253.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE001465 (Mono-carboxy-isononyl phthalate (cx-MiNP))
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3D Structure for EE001465 (Mono-carboxy-isononyl phthalate (cx-MiNP))
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91564342 -OEChem-10091902193D 45 45 0 1 0 0 0 0 0999 V2000 1.4569 -1.6788 0.2089 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8669 3.4709 -0.3367 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9263 2.9119 0.7025 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3955 -2.1078 -0.9560 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1754 1.9166 -0.8511 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 0.0369 -1.9106 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8451 -2.3733 0.6182 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4411 -2.2051 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8276 -1.2947 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4056 -3.2052 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3581 0.1411 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4365 -3.7578 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3858 1.1556 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9746 -2.9831 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9563 2.5784 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6858 -1.3696 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 0.0145 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 1.1118 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2296 0.2059 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 2.4006 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6193 1.4948 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8525 2.5921 0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0938 0.9444 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 -2.2643 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5067 -2.2921 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0640 -1.2016 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9915 -1.4327 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8004 -1.4405 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3382 -3.0945 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.2328 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 0.3390 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1772 0.2881 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4574 -3.9619 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8612 -4.5494 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4623 -3.8300 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3467 0.9906 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5209 1.0418 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 -3.1183 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 -3.7246 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5942 4.3970 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8351 -0.6410 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 3.2774 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5199 1.6440 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1578 3.5957 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6385 1.7956 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 40 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 23 1 0 0 0 0 5 45 1 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91564342 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 159 247 206 217 223 189 44 254 95 198 194 238 110 168 58 85 120 137 134 123 235 142 23 128 213 109 166 148 239 203 226 152 83 21 69 151 190 77 215 39 197 225 167 50 165 89 46 107 158 29 196 161 214 126 12 212 127 87 220 191 64 186 70 133 246 65 169 113 104 149 249 108 80 172 245 241 116 68 94 216 92 41 75 119 251 209 141 76 228 55 33 16 162 173 93 24 154 176 11 101 103 210 144 195 62 59 146 243 14 20 188 35 43 27 143 60 224 138 52 205 219 2 25 157 175 10 118 114 111 78 150 48 156 6 79 211 155 222 147 250 90 231 36 174 145 4 163 105 30 124 13 57 73 102 229 135 234 9 98 237 202 28 201 112 221 99 63 227 61 160 32 185 22 170 153 183 130 5 82 171 18 7 8 97 53 72 164 180 49 218 117 31 45 230 34 129 71 193 179 3 56 67 242 199 248 121 200 192 232 139 15 84 131 17 177 86 26 125 233 252 115 207 236 37 106 88 132 208 204 187 244 81 51 74 253 19 140 38 100 40 47 178 184 122 181 240 54 96 182 66 42 136 91 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.43 13 0.06 14 0.28 15 0.66 16 0.63 17 0.09 18 0.09 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.63 3 -0.57 4 -0.57 40 0.5 41 0.15 42 0.15 43 0.15 44 0.15 45 0.5 5 -0.65 6 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 2 3 15 anion 3 5 6 23 anion 3 7 8 10 hydrophobe 3 9 11 13 hydrophobe 6 17 18 19 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0575293600000001 > <PUBCHEM_MMFF94_ENERGY> 50.3178 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.017 > <PUBCHEM_SHAPE_FINGERPRINT> 10670039 82 18120108422599921996 10708813 3 18337958865972893769 1100329 8 18194399987836612562 11370993 70 18411415098857210865 11725454 13 17273412996666715114 12107183 9 18262502703306386306 12633257 1 18263067843476499336 12788726 201 17974862970682264037 12925494 130 17832432999779973713 12978246 48 18335425720190006217 13140716 1 18336539439495822074 13965767 371 17968650502283724923 14081887 123 18268711786827551017 14178342 30 18334577979391822597 14251764 38 18410571824872572185 14790565 3 18120098544623858580 15003188 8 18188481385674917237 15256400 18 18337672018013259634 17093844 170 18265331707710952424 20398071 114 18411413986713934329 22113638 7 17404303391906724983 22749437 52 18410014351266223299 23559900 14 18272371923892616184 3117164 225 18336531738862093138 5895379 119 18189064251333232636 6328613 192 18187650271359735764 653340 110 18338794619374650065 7064713 232 18334572455895334644 9709674 26 18413393137497491039 > <PUBCHEM_SHAPE_MULTIPOLES> 438.11 10.11 4.99 1.03 1.97 0.05 0.21 5.51 -2.37 5.43 -0.41 -0.68 0.11 1.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 889.432 > <PUBCHEM_SHAPE_VOLUME> 253.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$