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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM027629: (5x,6x)-5,6-Epoxyergosta-7,22-dien-3-ol
6163727 -OEChem-03242301453D 74 78 0 1 0 0 0 0 0999 V2000 4.2942 -2.3442 0.2598 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7827 1.5162 0.8805 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4525 -0.9701 -0.1143 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3835 -0.4235 -1.0771 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9150 -0.8297 -0.6115 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0550 -1.3677 1.2926 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2872 0.8764 0.7703 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3135 -0.4116 1.3953 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6945 -0.7393 0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8832 -0.5594 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7715 -0.1323 -1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5606 1.1208 -1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 1.0991 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8092 0.6068 0.9417 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7129 -0.9911 1.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 -1.5392 1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6235 -1.0207 -2.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9698 -0.8704 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0036 0.9622 -0.4155 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0016 1.5750 -1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1143 2.1182 1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7709 1.4944 0.1627 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5839 2.9644 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1972 1.0720 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0313 0.6435 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4574 0.2078 -0.2857 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6781 -1.2755 -0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3903 1.1711 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1242 -1.7314 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7381 -2.2218 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8101 -1.9008 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8047 -1.3037 2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 -0.2752 2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2439 -1.0028 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5265 -0.9427 0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0337 -0.8582 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0912 0.1514 -2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2472 1.5521 -0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9203 1.5604 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9589 1.8760 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6044 1.5101 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0508 0.7005 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5492 -0.9392 2.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9340 -2.0480 2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -2.3112 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4892 -2.1086 -2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9376 -0.6053 -3.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6372 -0.8360 -2.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0443 -1.0235 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 -1.3107 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0238 1.2320 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2829 1.3151 -2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 2.6691 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1911 2.0924 1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 3.0649 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 2.1506 2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5928 1.4015 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8988 2.4792 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4736 3.1089 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4563 3.5542 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7381 3.4074 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5509 1.1220 1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6801 0.5920 -1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6768 0.3022 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4633 -1.3849 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3156 1.0428 -2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1475 2.2145 -0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4341 1.0160 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4273 -1.5781 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2395 -2.7959 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8214 -1.1885 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9651 -3.2680 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8304 -2.0889 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6955 -2.0550 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 19 1 0 0 0 0 2 58 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 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 15 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 33 1 0 0 0 0 9 15 2 0 0 0 0 10 19 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 20 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 57 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 25 2 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 64 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6163727 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 21 6 19 14 23 28 8 4 17 7 22 3 25 12 15 2 13 5 11 10 18 27 24 9 16 20 26 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.3 10 0.09 15 -0.19 19 0.28 2 -0.68 22 0.14 24 -0.29 25 -0.29 26 0.14 3 -0.04 32 0.1 4 0.09 43 0.15 5 0.14 58 0.4 6 0.09 62 0.15 63 0.15 8 0.14 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 28 hydrophobe 3 27 29 30 hydrophobe 5 7 8 14 16 18 rings 6 3 4 10 12 19 20 rings 6 5 7 8 9 11 13 rings 7 1 3 4 5 6 9 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 005E0D0F00000001 > <PUBCHEM_MMFF94_ENERGY> 91.2474 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.072 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 16271934813713569308 10190108 129 13542200397577791709 10595046 47 18409168783532009641 11089746 13 17821732723545658740 11135609 149 15721050818674564186 11963148 33 18131342004089632631 12166972 35 17967816042115589541 12236239 1 18187362100038432411 12516196 113 18131632292259118673 12633257 1 17240483637676212160 12730499 353 16415477134709148646 13533116 47 18188772739181819290 13690498 29 18336256930391712719 13782708 43 17131557128591781863 14347424 109 9871747979693276766 14767858 380 18334293184658644963 14856354 85 15123508138474561229 15183329 4 17458341944886591239 15537594 2 15554160398311796549 15721738 202 17132115762113574945 20028762 73 18261950726609790538 20157964 124 17822014194338184780 20511986 3 18113890576548594538 20715895 44 16950286225904142760 21033648 29 12613048230801311231 21150785 3 18335420192704051243 21196832 93 18116155648624121395 21223535 225 15358244997834075367 21344244 181 14907913673564721188 21521721 280 16558749061273882458 21781051 124 17275390889442184078 22149856 69 17203342078406420195 23522609 53 18197806369755516713 23559900 14 18339916109031010009 24771293 8 18187086165417313372 2838139 119 15285355133386007911 329604 57 18342740710914795797 335352 9 17822016394221621294 34797466 226 17346603001819154348 3633792 109 17895755093111811728 4149490 64 17167863028848787403 4325135 7 18411418401518249820 439807 62 18334016134152740655 46194498 28 17918272052283907768 5104073 3 13613964327348463931 6086070 43 13479137947201375413 7495541 125 17989201542869423329 > <PUBCHEM_SHAPE_MULTIPOLES> 605.65 18.47 2.33 1.63 25.07 0.45 0.21 -3.64 6.38 1.25 -0.38 -1.55 -0.09 -0.71 > <PUBCHEM_SHAPE_SELFOVERLAP> 1276.57 > <PUBCHEM_SHAPE_VOLUME> 340.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027629: (5x,6x)-5,6-Epoxyergosta-7,22-dien-3-ol
