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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM044198: 4-(4,6,8-trimethylnonan-2-yl)phenol
69716160 -OEChem-10101915353D 49 49 0 1 0 0 0 0 0999 V2000 -5.1367 2.1721 0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 -0.5774 1.1185 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4011 0.8964 -0.0593 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9986 -0.0158 1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2513 -1.3243 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8879 1.3225 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1871 -1.8761 -0.3521 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8930 0.1564 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3955 -1.5014 2.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5151 2.1513 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 -0.7919 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 -2.6452 -1.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7084 -0.6212 -1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3414 0.6381 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2215 -0.8646 0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 0.2770 -1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1932 0.1312 0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2133 1.2729 -1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1891 1.1999 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1409 0.2582 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 0.3951 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6741 -0.8785 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 0.5256 2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 -2.1582 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 -0.6619 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0649 1.8857 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 2.0181 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3527 -2.6108 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7287 -0.5266 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0191 -2.3968 2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -1.8211 2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 -0.9839 3.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5956 2.6720 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4629 1.9065 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8114 2.8531 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1168 -2.0088 -2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6169 -3.4840 -1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3315 -3.0525 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 -0.2067 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4982 1.1793 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 -1.1469 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4877 -1.3838 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7645 0.0397 -2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5983 1.3108 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2379 -1.6909 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4928 0.3534 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9506 0.0691 1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1993 2.1003 -1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9828 2.8321 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 49 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 16 18 2 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 69716160 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 435 190 204 109 13 31 220 74 333 94 186 102 6 336 485 556 627 361 11 285 205 507 30 180 440 375 350 451 390 183 58 87 176 454 660 407 459 570 119 452 309 613 252 233 225 79 14 658 299 18 127 429 198 561 392 246 15 3 455 98 23 51 248 123 65 114 281 47 33 213 408 575 491 69 521 523 402 488 545 296 16 36 46 78 104 661 563 10 280 243 245 448 34 42 263 628 652 2 162 514 265 610 667 224 216 254 43 99 77 617 28 130 52 112 588 670 117 62 150 347 55 5 525 681 82 24 307 118 37 650 49 178 239 403 251 140 4 238 518 577 27 343 144 22 207 565 172 8 133 389 380 210 365 12 177 97 169 466 301 651 160 7 73 463 602 639 120 60 64 409 25 290 605 200 499 560 45 103 367 21 9 32 355 530 38 241 131 310 182 96 41 304 39 432 201 175 286 139 326 106 35 468 56 412 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.53 11 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 7 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 donor 1 10 hydrophobe 1 12 hydrophobe 1 9 hydrophobe 3 8 13 14 hydrophobe 6 11 15 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 0427C8C000000001 > <PUBCHEM_MMFF94_ENERGY> 40.2579 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.448 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17988934379277806283 10366900 7 17458058296529607737 11045977 3 7925911461450103734 11458722 120 18187359914137319384 11806522 49 9871749100531768466 12633257 1 15647059282604470073 12788726 201 17489030340840929944 13544653 18 9367349249169577292 14251751 18 11887370535495968445 14251751 93 18410290358507278327 14251757 17 18198913521939292182 14341114 328 16515693229691922037 15052358 14 18200605696183280126 15183329 4 18272655602388133158 15209289 33 17676768763969450864 15295992 7 17968949724249997392 17349148 13 11815898985296949030 17834072 14 12247678275081915386 17834072 8 18201726141418417820 18186145 218 17895745326936513696 19784866 170 17313103017061244685 200 152 15051740798093985450 20621476 66 18334861636613424236 20626108 58 12391498768113390103 21756936 100 18040711498104335794 23402539 116 17989485229886400236 23557571 272 17629176480402221122 23559900 14 17274820316211423336 2637199 183 18409729534646726873 347723 3 16200441255860364107 350125 39 18131069376813739567 3729539 64 17983599419747711446 458136 41 16732978696214256482 5161694 15 17846219990089367382 5283173 99 14764074411003695906 59755656 520 17312821589593048858 633830 44 18041275573550119980 7226269 152 18335413583018915016 7399639 24 17049915414101582856 7832392 63 18339352067427479260 9882013 296 13984658161608659546 > <PUBCHEM_SHAPE_MULTIPOLES> 385.14 11.4 2.25 1.5 9.81 0.21 -0.35 -5.63 1.3 -1.61 0.51 -0.11 0.86 0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 758.134 > <PUBCHEM_SHAPE_VOLUME> 232.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044198: 4-(4,6,8-trimethylnonan-2-yl)phenol
