Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
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 CHEM018630: Exalamide
3316 -OEChem-10091913343D 35 35 0 0 0 0 0 0 0999 V2000 0.3094 0.0068 0.7510 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2967 2.3335 0.3939 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4266 2.6239 -0.4051 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3458 -0.5887 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5614 0.3194 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0465 0.1797 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8659 -0.4499 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 -0.7633 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0278 0.4938 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 -0.4734 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 0.3826 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6945 -1.8604 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7505 -0.1357 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9115 -2.3788 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9394 -1.5164 -0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 1.8270 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2311 -1.2339 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5342 -1.2503 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6692 0.9794 0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3770 0.9666 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1383 0.8135 1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8530 0.8629 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7572 -1.1387 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0877 -1.0553 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0254 -1.4290 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7783 -1.3635 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9513 -0.0751 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1803 1.1798 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8485 1.0879 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9321 -2.5684 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5947 0.4667 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0616 -3.4537 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8872 -1.9214 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3239 2.3007 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3299 3.6340 -0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 16 2 0 0 0 0 3 16 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 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 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3316 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 10 125 18 195 107 172 117 169 182 189 202 21 168 105 115 184 179 152 16 180 155 109 167 112 31 160 70 174 1 201 96 72 199 101 205 28 89 29 190 122 41 149 124 144 104 171 67 84 200 133 181 13 198 175 193 158 131 102 7 161 44 164 173 82 6 141 12 126 150 156 61 123 85 106 91 99 22 68 11 38 9 100 27 34 69 135 24 186 55 8 80 76 187 2 146 157 57 20 88 138 188 14 75 176 74 40 154 53 134 136 77 129 3 25 39 137 130 163 191 52 56 98 162 128 203 110 204 87 197 118 94 145 93 165 86 15 116 81 4 170 79 73 5 108 178 46 33 45 78 194 192 183 60 58 48 140 147 114 185 95 196 177 62 26 143 23 36 30 103 127 97 37 83 111 92 17 113 66 151 65 63 139 153 19 159 50 54 59 43 51 71 90 32 42 132 119 49 64 142 166 121 47 120 148 35 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.36 10 0.08 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.54 2 -0.57 3 -0.8 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.37 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 donor 1 9 hydrophobe 4 4 5 6 7 hydrophobe 6 10 11 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00000CF40000000A > <PUBCHEM_MMFF94_ENERGY> 40.0859 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.461 > <PUBCHEM_SHAPE_FINGERPRINT> 10378564 45 18261947441349244277 10693767 8 18130517323450922182 11471102 20 18410015437824448882 12596602 18 12396304729961330485 12730499 353 18187090567879591315 13081056 2 18259982670005313949 13167823 11 18343861130828620775 13836976 161 18059857259471518031 14170010 4 18412260640863701728 14251717 144 18411984663165749810 14528608 73 18408320000011906135 14863182 85 16272214050469266878 15242439 84 18113340795534634611 15475509 35 14117247079697724766 15477762 27 18342178821802530754 17834072 33 18413105087522131087 17844677 252 18410300186246772985 18186145 218 17894624860110669995 20369508 70 18188203213338101274 20554085 129 17773023371326635808 20612939 158 18411142441437763681 20645477 70 18342461438971426095 221357 26 18336824200412638773 221490 88 18337402650497174258 22289505 5 18335416837981321325 23402655 69 18412829113818069855 23424782 7 18114749347861894747 23557571 272 13686304552115091483 23559900 14 18411978079123375131 23590187 302 18409168800780509003 2748010 2 17978817901845197826 29717793 49 17917996049263694181 3004659 81 18202280277999123575 3060560 45 18413393124824073150 4072396 5 18335691755249573586 42630746 31 18342173393058515464 522135 26 18411980247918302987 5281201 14 18335981982910866309 6025842 7 18413108380954880246 6327066 14 17975134559046173668 633830 44 18261383469346996179 90127 26 18113622266538021049 > <PUBCHEM_SHAPE_MULTIPOLES> 312.55 12.85 2.28 0.75 28.76 0.9 0.01 0 3.57 -3.89 0.1 0.02 -0.03 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 627.408 > <PUBCHEM_SHAPE_VOLUME> 184.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM018630: Exalamide
