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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM011812: Ethanone, 1-[(3R,3aR,7R,8aS)-2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl]-
16220111 -OEChem-10091910173D 44 46 0 1 0 0 0 0 0999 V2000 -3.4914 0.2462 -1.3557 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9218 0.7060 0.3107 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3624 -0.3894 -0.7207 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9092 -1.7608 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0427 -1.3285 1.0338 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6913 -0.0972 1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 1.6945 0.3949 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8499 -0.1327 -0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 1.3125 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 1.3826 -0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4368 -0.8968 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5956 0.3336 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 -2.6092 -1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 -2.6198 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 3.1751 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5099 -1.9296 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8898 0.8359 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4475 2.0778 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -0.2046 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 -2.0998 1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1002 0.4524 2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 -0.3819 2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7216 1.4438 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1776 -0.4991 -1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4896 -0.5828 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 1.6875 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6689 2.1688 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9853 1.7171 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 1.8584 -1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9448 -2.8854 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1802 -3.5356 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 -2.0756 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 -2.9032 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6275 -2.1118 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 -3.5474 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 3.5267 -0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1824 3.3807 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6911 3.7709 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3080 -2.8281 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5054 -1.5701 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5522 -2.2127 1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1845 2.9503 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0598 2.1989 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5356 1.9889 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16220111 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.57 11 -0.28 12 -0.12 16 0.14 17 0.49 18 0.06 5 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 3 4 13 14 hydrophobe 5 2 3 7 8 10 rings 8 2 3 4 5 6 9 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 8 > <PUBCHEM_CONFORMER_ID> 00F77FCF00000001 > <PUBCHEM_MMFF94_ENERGY> 71.4704 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.348 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18261117365456734414 10871710 139 15742480759787754036 10948715 1 18335144206257695140 10967382 1 18265901263155250448 116883 192 17334498207277181382 12138202 97 18122627412276245996 12423570 1 16832927356747705114 12730499 353 18409172125802445497 13134695 92 18048293584102432750 13140716 1 18337956791303684696 13380535 21 18261685804578514827 13464514 151 18337962168628930788 13897977 150 18408888438311091381 14648413 74 18410294679396969307 14817 1 16464977972361316050 15490181 7 18196652015278153234 16945 1 18409736127342372498 18186145 218 18058466441876567096 19868273 325 16824466103655055520 20510252 161 18051418666789859121 20511035 2 18269538499096568955 21041028 32 17834127346369538753 21501502 16 18335702719705357691 21524375 3 18261664969370622732 21947302 44 18335981982662933167 22112679 90 17767411179761031992 22802520 49 18410020918176266859 2334 1 18193842771416598488 23402539 116 17617365191558208586 23419403 2 17030557051405356168 23559900 14 18340782511582966092 238 59 18270950332535483679 25 1 18336273348780651460 2748010 2 18265339593028301712 3060560 45 18341038675140943293 5845 1 16964358037345473804 7364860 26 18339635633879235280 7832392 63 18127693717007355217 81228 2 17044857681830479042 > <PUBCHEM_SHAPE_MULTIPOLES> 364.56 4.72 3.18 1.2 2.85 0.01 -0.02 2.1 1.15 -0.98 -0.2 -0.02 -0.28 0.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 777.143 > <PUBCHEM_SHAPE_VOLUME> 208.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011812: Ethanone, 1-[(3R,3aR,7R,8aS)-2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl]-
