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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM010819: 1H-3a,7-Methanoazulene, octahydro-6-methoxy-3,6,8,8-tetramethyl-, (3R,3aS,6S,7R,8aS)-
24758199 -OEChem-10101915343D 45 47 0 1 0 0 0 0 0999 V2000 -2.9660 -0.1129 0.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1256 -0.5925 0.2007 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9161 0.8546 0.7496 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2944 1.4339 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8853 0.1624 -0.7805 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4071 -0.5732 -1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6499 -0.7796 0.1359 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4245 -1.6428 1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7829 -0.7971 0.0660 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2900 1.5385 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1594 0.6200 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0588 -1.3214 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2691 2.1664 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 2.4726 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1421 -1.8419 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2850 -1.9857 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 0.3987 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6626 0.8216 1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3829 0.4460 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2405 -1.5757 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9678 -0.0277 -1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 -1.0374 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5109 -2.6335 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9231 -1.7141 2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 2.5624 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7287 1.5933 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2222 0.7389 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0252 0.8459 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1407 -0.5861 2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5697 -2.2088 1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1424 2.5479 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7746 3.0328 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6137 1.5473 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4636 3.4054 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7477 2.7325 -1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 2.1143 -1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 -1.9232 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7222 -2.8219 -0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8754 -1.6081 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5274 -1.7013 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1803 -2.4402 -0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 -2.7734 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1652 1.1830 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0673 -0.3721 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5768 0.8843 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 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 8 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 18 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 9 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 24758199 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 21 10 16 17 7 6 19 5 14 9 13 4 11 20 2 8 18 12 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.56 17 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 3 4 13 14 hydrophobe 5 2 3 7 10 11 rings 8 2 3 4 5 6 8 9 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 0179C7B700000001 > <PUBCHEM_MMFF94_ENERGY> 90.215 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.357 > <PUBCHEM_SHAPE_FINGERPRINT> 10353120 184 18333731277907574950 10863032 1 18059572550452608523 10948715 1 18337103566032769249 10967382 1 18411980269129142010 11132069 177 18411971486147966160 11578080 2 16629090261778870193 12423570 1 10663804278731871762 12491281 212 18059587896455192505 12524768 44 18410571829320650106 13024252 1 17241345563632516146 13132413 78 18335139838434509557 13140716 1 18410288129329665787 13299463 15 18114175277151005742 13571099 22 18410853274322156653 14181834 199 17680421453313779428 144361 1 18342455924122440456 15490181 7 17828761742595107568 15490181 8 17756989278366124509 16945 1 18201720643417173712 18186145 218 18113893845150497879 19868273 325 18408318916883582006 20511035 2 16964056762696278576 20588541 1 18337109081087132600 21501502 16 18270689658064463496 22802520 49 18338248084828561978 2334 1 18265330788340154730 23402539 116 18335126636058137942 23419403 2 17401988747920581016 23493267 7 16081657664494501763 23559900 14 18335421275515805690 241688 4 18335138644354388928 2748010 2 18335421321763634882 296302 2 18041278880358582772 3286 77 16701441395467516211 353137 74 18261949652682544416 5255222 1 17902510385463826960 528886 8 18130217250473891442 63268167 104 18342176712677851849 68250623 7 18271814462696434912 7364860 26 17980198913460105821 7832392 63 18271239525626401549 81228 2 18335424517372387944 > <PUBCHEM_SHAPE_MULTIPOLES> 343.98 4.59 2.42 1.2 0.25 0.63 -0.03 -0.95 0.69 -0.08 0.1 0.1 -0.08 0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 728.799 > <PUBCHEM_SHAPE_VOLUME> 197.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM010819: 1H-3a,7-Methanoazulene, octahydro-6-methoxy-3,6,8,8-tetramethyl-, (3R,3aS,6S,7R,8aS)-
