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Showing structure for CHEM006015: HEXYL OCTANOATE
14228 -OEChem-10042218543D 44 43 0 0 0 0 0 0 0999 V2000 -1.2115 -0.1421 0.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 1.8396 0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6629 -0.4892 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9787 0.2918 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4575 0.4546 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1843 -0.6496 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9490 0.3167 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1275 -0.2983 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6012 -0.4000 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1476 -0.6353 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4987 0.1296 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4420 0.5877 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4960 0.0805 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 0.6176 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6990 -0.8034 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6529 -0.9000 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -1.1120 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6361 -1.1645 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0269 0.9289 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0132 0.9543 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 1.1227 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5304 1.0965 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1372 -1.3242 0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1481 -1.2747 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0238 1.0222 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9983 0.9116 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5014 -1.0936 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5422 -1.0174 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 -0.9549 -0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 -0.9117 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1050 -1.2154 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0666 -1.3544 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5317 0.7683 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5629 0.7878 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5015 1.2511 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4704 1.1892 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5702 0.6159 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5729 0.8269 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7137 -1.4365 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6820 -1.4522 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6281 -0.2253 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6077 -0.3692 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6206 -1.6453 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6238 -1.4251 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14228 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 316 164 52 177 38 505 292 8 73 493 4 60 329 66 15 521 34 440 30 196 55 24 517 284 474 262 539 2 462 144 28 205 253 5 358 245 234 25 208 216 364 62 37 298 522 3 54 163 280 117 221 479 17 261 175 506 12 232 16 9 46 540 203 481 193 396 13 545 10 490 127 401 133 105 498 497 115 227 323 101 471 286 420 152 350 256 47 388 77 134 110 282 248 421 394 355 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 12 0.28 14 0.66 2 -0.57 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 15 hydrophobe 1 16 hydrophobe 1 2 acceptor 3 3 5 8 hydrophobe 3 4 6 11 hydrophobe 4 7 9 10 13 hydrophobe > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000379400000001 > <PUBCHEM_MMFF94_ENERGY> -0.7146 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.462 > <PUBCHEM_SHAPE_FINGERPRINT> 106641 1 16773794809604260578 11315181 36 18413111675901587185 11638347 137 15770063813510062822 12091667 2 17675926487224638673 13885169 127 18411700950780265649 13968360 50 15936403421269907458 14123256 10 17967813842606841938 14251764 18 17988928863880168209 14251764 46 16950564380844805403 14729087 3 10519993651873298347 155225 1 8790882986930028382 15690457 1 18343862225275017934 15716309 27 17775564247343286486 17834076 25 18409730659732946956 18006028 8 18272932721556167505 20735858 18 16773798095169742412 21150785 3 16153707621980428335 21267235 1 18411702088403228185 21315763 28 18410012134715380620 22224240 67 16415757531195387590 23035841 295 18412825789276109842 232437 2 18410856563935192110 23521765 1 18341894090849933798 246663 6 18413110562777108855 28498 318 18409165493745329583 33684 2 18040433287318613562 4325135 7 17967814946476818654 59682541 35 17632292401976911634 67123 10 18410575101842948102 8209 1 18410292510174753486 > <PUBCHEM_SHAPE_MULTIPOLES> 317.53 28.41 1.02 0.61 0.59 0.21 0 -9.27 0.4 0.09 0 0 -0.01 0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 576.116 > <PUBCHEM_SHAPE_VOLUME> 203.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM006015: HEXYL OCTANOATE
