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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM044159: 1,2,3,4-tetrahydro-1,1,2,4,4,7-hexamethylnaphthalene
102750 -OEChem-10101915333D 40 41 0 1 0 0 0 0 0999 V2000 -0.8780 1.4088 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 0.5858 -0.3317 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0012 -1.6643 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1759 -0.7490 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3828 0.5164 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -0.8979 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 2.0761 1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7465 2.5302 -1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4923 1.3119 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 -2.2611 -1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9857 -2.8259 1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 1.1292 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5337 -1.6275 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8374 0.3861 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7749 -0.9956 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1587 1.0768 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1579 0.3710 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 -0.5569 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1242 -1.2723 0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 2.6575 1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8159 2.7746 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0914 1.3355 2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 3.2176 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5752 2.1072 -2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6452 3.1522 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5454 2.2797 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3336 0.7135 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6550 1.4704 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -1.4977 -2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4921 -3.0126 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2261 -2.7536 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 -3.2941 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2840 -3.6200 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 -2.4701 2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 2.2126 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5248 -2.7139 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6789 -1.5975 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9642 0.4156 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1514 1.9431 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3933 1.4148 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 17 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 11 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 102750 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 0.14 12 -0.15 13 -0.15 14 -0.14 15 -0.15 16 0.14 3 0.14 35 0.15 36 0.15 37 0.15 5 -0.14 6 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 3 1 7 8 hydrophobe 3 3 10 11 hydrophobe 6 1 2 3 4 5 6 rings 6 5 6 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 0001915E00000001 > <PUBCHEM_MMFF94_ENERGY> 59.839 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.316 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18337673009902681164 11132069 177 18341326782032409784 11578080 2 16555361590951649923 11680986 33 18338245864272616426 12382932 28 18411984701741159034 12403814 3 17967808357870587453 12423570 1 9113590890458315137 13027679 85 18127695043993812497 13132413 78 18194406816597184556 13140716 1 18194683889522625736 13380535 76 18411697660592502950 14614273 12 18335697247959032340 14790565 3 16027911750192977541 14817 1 12340392518646165223 15309172 13 18265624190499003809 15490181 7 18119522137740858934 15490181 8 17983305828271839434 15775835 57 18410014290904780412 16945 1 18335140937713697140 193761 8 17904205076521701005 19868273 325 18265331888046617022 20510252 161 18341617013972586129 20525323 117 18338229479093474102 20588541 1 18411420634885230944 20602899 9 16415482657393753959 20645476 183 17895495672887319750 20871998 184 18270970149182518143 21041028 32 17832718141903627347 21501502 16 18410846673115944422 21524375 3 18195525900406603010 22802520 49 18198926771887409598 2334 1 17906733957523675272 23388829 49 17836361927553325926 23402539 116 18340195366891570175 23419403 2 16756554578844569516 23557571 272 18199481024674078638 23559900 14 18272369798480325784 238 59 17107309435519224725 2748010 2 18337682940094091799 3312278 4 18338802328951592722 34934 24 18335695065946847240 353137 74 18337384955015032600 69090 78 18339917134588690028 7364860 26 17549541812587716231 81228 2 18410294756653665570 8809292 202 18408889538107685746 > <PUBCHEM_SHAPE_MULTIPOLES> 329.27 4.73 3.02 1.02 3.46 0.74 0 -1.57 0.05 -1.32 -0.03 -0.43 0.04 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 688.227 > <PUBCHEM_SHAPE_VOLUME> 185.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044159: 1,2,3,4-tetrahydro-1,1,2,4,4,7-hexamethylnaphthalene
