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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM030314: Micromeric acid
73242194 -OEChem-09042107483D 79 83 0 1 0 0 0 0 0999 V2000 -6.2565 0.9710 1.3117 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4579 -2.8979 0.7849 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4199 -1.4247 2.1806 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7336 -0.9350 -0.1464 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4147 0.3811 0.3927 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9925 0.3707 0.6353 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7640 -0.5518 -0.6965 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6787 -0.2710 -0.6184 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6071 -1.5527 -1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0923 -1.6623 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2576 -0.2126 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 0.3317 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 0.9480 1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4762 1.8591 0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 -1.8472 -0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0484 0.4929 0.2202 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7806 -0.8366 -0.1524 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6150 -2.0011 0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7894 1.1191 -0.0264 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0604 -1.6063 -1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3878 -0.3543 1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 0.9572 1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7323 2.2185 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6853 0.2340 -2.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5757 1.6802 -0.6607 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2500 -0.5994 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9265 -1.4473 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6953 -0.2122 -2.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8483 0.6571 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0697 1.8887 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8494 -1.7223 1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7437 2.9624 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 3.0633 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2981 1.1125 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3575 0.3620 -1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 -2.5457 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 -0.9473 -2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2442 -2.3634 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5950 -2.1021 -1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7627 0.3773 2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9112 1.9769 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6954 2.5575 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 2.1025 1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 -2.4056 -1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5578 -2.5200 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3743 0.7616 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 -1.7500 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3697 -2.9890 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5393 -2.1457 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6578 1.4694 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5381 -2.5767 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 -1.0585 -2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3610 -1.4401 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4039 -0.1108 2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 -0.0635 2.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 1.5452 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1494 3.1438 0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 2.4478 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6585 0.5996 -2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 1.1122 -1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 -0.3971 -2.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5109 1.3856 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2987 -0.4865 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9061 -1.4468 -0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6316 -1.5894 1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6847 -2.3691 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0184 -1.3475 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2887 0.6527 -2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3659 -1.1144 -2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7874 -0.1704 -2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8965 0.7418 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8430 0.5668 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 3.3518 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6914 2.7948 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0843 3.7469 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6062 1.8305 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2241 3.9812 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7769 3.1354 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -3.4858 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 76 1 0 0 0 0 2 31 1 0 0 0 0 2 79 1 0 0 0 0 3 31 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 34 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 19 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 22 2 0 0 0 0 13 22 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 23 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 20 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 16 46 1 0 0 0 0 17 20 1 0 0 0 0 17 26 1 0 0 0 0 17 31 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 23 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 30 1 0 0 0 0 25 32 1 0 0 0 0 25 62 1 0 0 0 0 26 29 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 33 2 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 73242194 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.68 12 -0.28 13 0.14 16 0.14 17 0.06 19 0.28 2 -0.65 22 -0.29 25 0.14 29 0.14 3 -0.57 30 -0.28 31 0.66 33 -0.3 56 0.15 7 0.14 76 0.4 77 0.15 78 0.15 79 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 11 27 28 hydrophobe 3 2 3 31 anion 6 16 17 25 26 29 30 rings 6 4 5 6 8 9 10 rings 6 4 5 7 12 13 22 rings 6 6 8 11 14 19 23 rings 6 7 12 15 16 17 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 045D965200000001 > <PUBCHEM_MMFF94_ENERGY> 150.5073 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.944 > <PUBCHEM_SHAPE_FINGERPRINT> 10554248 39 18270388400515679319 10595046 47 18411418431836254317 10906281 52 17560255673174866159 11578080 2 17532393017671359912 12107183 9 17978508633312084986 12166972 35 18202563960420083104 12236239 1 18341895198993739782 12596602 18 18261110781493454891 12633257 1 17968081059025268858 12788726 201 17917998243438270424 13224815 77 17418380181246313058 13533116 47 17894910672825235818 13583140 156 18041287637717661395 13782708 43 17603865546743160011 13785724 45 17835521523082913342 15183329 4 18343018891535533149 1577012 14 18343019987063351893 15788980 27 18412546479405891763 15840311 113 18334861559377677957 17349148 13 17703787007443382299 18608769 82 18198626730046925711 18681886 176 17988922293308159936 20511986 3 18271515477280795148 20715895 44 17983015553218914801 21033648 144 18114459041403314381 21033648 29 16298099866070959773 22149856 69 17417826028241008803 22393880 68 17560517433887730420 23522609 53 17916328137295983793 23559900 14 17702670943323378118 23569914 2 17246062562942790301 23569943 247 16951952964914663322 2838139 119 18410573993879224637 3004659 81 18272370845803174666 3411729 13 18335986450135835404 350125 39 18202567306526563201 3633792 109 18187069668842762895 4015057 19 18335421296489853009 4073 2 18114187496196086002 4098825 35 18408886235694624953 4340502 62 18040715896414798834 474 4 18410013260334104046 5104073 3 18333739009376319867 70251023 43 17970627377758534362 > <PUBCHEM_SHAPE_MULTIPOLES> 661.52 14.86 2.72 1.63 5.74 0.67 -0.12 4.19 1.4 -2.71 0.04 0.68 -0.36 -1.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 1409.127 > <PUBCHEM_SHAPE_VOLUME> 362.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030314: Micromeric acid
