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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM023181: Xerocomic acid
54730624 -OEChem-09042102053D 38 40 0 0 0 0 0 0 0999 V2000 -0.7610 1.0959 0.2717 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8154 -2.0858 -0.2935 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 2.5183 0.6349 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7254 1.6007 -1.5223 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0139 -0.0525 0.3038 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8333 -2.6479 -1.7187 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8138 1.9210 0.1919 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 -3.2422 0.4735 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4069 0.1957 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8042 -0.2706 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5256 -0.7777 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8669 0.1333 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9647 -0.9132 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2369 -0.1702 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5731 1.4013 0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6136 0.9032 -0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5137 -0.6959 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1827 -0.5190 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4932 0.8813 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0070 0.8439 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9072 -0.7555 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6538 0.0145 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 -2.3812 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3847 0.1836 0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6954 1.5838 -0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6411 1.2351 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 1.5489 -1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 -1.3000 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9982 -1.3336 1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7753 1.1629 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3982 -1.4052 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1172 -0.0921 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8841 2.3994 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7807 -2.1934 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1118 2.1106 -2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2831 -0.6766 0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7865 -3.6114 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8226 2.6132 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 34 1 0 0 0 0 3 15 2 0 0 0 0 4 20 1 0 0 0 0 4 35 1 0 0 0 0 5 22 1 0 0 0 0 5 36 1 0 0 0 0 6 23 1 0 0 0 0 6 37 1 0 0 0 0 7 26 1 0 0 0 0 7 38 1 0 0 0 0 8 23 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 16 27 1 0 0 0 0 17 21 2 0 0 0 0 17 28 1 0 0 0 0 18 24 1 0 0 0 0 18 29 1 0 0 0 0 19 25 2 0 0 0 0 19 30 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 24 26 2 0 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 25 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 54730624 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 6 3 9 2 8 5 4 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 -0.23 10 0.08 11 0.08 12 0.03 13 -0.01 14 0.03 15 0.71 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 -0.15 22 0.08 23 0.71 24 -0.15 25 -0.15 26 0.08 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 35 0.45 36 0.45 37 0.5 38 0.45 4 -0.53 5 -0.53 6 -0.65 7 -0.53 8 -0.57 9 -0.01 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 3 6 8 23 anion 5 1 9 10 11 15 rings 6 12 16 17 20 21 22 rings 6 14 18 19 24 25 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 234 > <PUBCHEM_CONFORMER_ID> 03431F8000000001 > <PUBCHEM_MMFF94_ENERGY> 80.3036 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.884 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18040725745054383441 10165383 225 18410012105594796709 10906281 52 18201171978583228473 11089746 13 16988838380517933138 11135926 11 17895740860661708298 11315181 36 17060620031665826138 11578080 2 17773021184481185984 11646440 116 17703516553759020329 11796584 16 18272089418546325830 12236239 1 18186239546169433344 12616971 3 17822001035038502778 12788726 201 18059295353321711464 13140716 1 18270396238556719809 13533116 47 17202765887132401574 13914758 101 14333138437704485035 14251764 18 18333453145175121401 14341114 176 17240768358730242221 14790565 3 18339084795771109665 14933364 13 17676210160623543132 15099037 51 18342737425048367669 15142383 8 17676479515239389828 15183329 4 18408880737308194340 1601671 61 18413388735161332736 19489759 90 15626224611010046955 20681677 155 18410007767018282674 21033648 29 18340189839791471505 21236236 1 18340766044108822511 21267235 1 18187650168264540386 21304303 64 16805894016970579260 21421861 104 17968927579688984226 23402539 116 18131624587098371565 23536379 177 17385723573673966200 23559900 14 17917711357610056736 23569914 2 16230504218472247724 23569943 247 16700353909521940479 23576562 1 18266457788365592693 24771293 8 18043804506957638476 293599 30 18411982442788853629 3004659 81 18261111855815170018 3178227 256 18337685156904040993 335352 9 18413105065287658956 3411729 13 18264489473736543411 34934 24 18413101745367914994 350125 39 18339363088904651395 4073 2 16732995257644949720 4340502 62 16950570934954382731 5104073 3 18263636432996138018 5385378 56 18198349464132526915 542803 24 17749106703740025824 559249 180 18341890813816715558 59755656 215 18270685260503496318 6328613 192 18412266168191901248 6669772 16 18130510730159209983 7226269 152 18131631175230213305 > <PUBCHEM_SHAPE_MULTIPOLES> 488.11 15.21 2.38 1.08 5.09 1.26 0.15 -6.67 -0.85 -1.86 0.44 0.19 0.11 -0.87 > <PUBCHEM_SHAPE_SELFOVERLAP> 1088.543 > <PUBCHEM_SHAPE_VOLUME> 260.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023181: Xerocomic acid
