Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM042573: AMX penilloic acid
76968294 -OEChem-10101914363D 44 45 0 1 0 0 0 0 0999 V2000 1.3792 0.8960 0.6213 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0511 -0.1871 0.5652 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3980 0.1051 -1.5991 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 -2.5893 -1.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8241 3.2775 -0.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 -0.7290 -0.8733 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3359 -1.6605 0.7793 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6690 -2.8989 0.3524 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1655 1.2700 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 -0.1152 0.1460 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4960 -0.5915 -0.4272 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6893 1.7891 1.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 2.3303 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0217 -1.8162 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1276 -0.0492 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 -2.0639 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7636 -1.8032 0.7111 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3149 -0.4448 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5555 0.5124 1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5815 -0.1511 -1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0629 1.7631 0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0890 1.0997 -1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3298 2.0568 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7649 -0.7801 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8516 -0.4412 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9911 -0.2114 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7612 2.0085 1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 2.5940 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9804 2.0022 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 3.2580 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5493 1.0579 2.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1852 2.7161 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6284 -1.9964 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 -2.7109 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 -1.2177 1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6086 -1.8513 1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9668 -0.1461 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5515 -2.7860 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2777 -3.7834 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3518 0.2983 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4057 -0.8832 -1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2479 2.5048 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2934 1.3160 -2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9485 3.3075 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 2 37 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 23 1 0 0 0 0 5 44 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 35 1 0 0 0 0 8 17 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 10 24 1 0 0 0 0 11 14 1 0 0 0 0 11 25 1 0 0 0 0 12 27 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 76968294 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 193 31 191 157 38 166 148 87 79 104 44 64 185 69 52 171 129 54 14 146 66 137 21 163 178 123 164 127 150 43 182 40 181 128 190 37 65 177 130 117 59 110 113 105 12 188 152 55 61 18 184 124 6 119 189 88 91 131 122 167 5 13 133 7 109 19 74 97 169 151 57 165 116 112 72 2 179 96 23 159 77 46 156 27 114 49 93 192 29 155 51 102 41 32 98 34 120 101 187 115 58 161 158 121 85 154 139 30 45 126 118 24 3 132 28 9 78 8 80 140 60 168 147 92 95 20 82 170 111 100 53 48 125 143 141 107 186 17 99 68 35 136 70 134 173 25 83 142 11 75 16 175 162 149 153 86 90 26 176 73 62 76 174 71 63 4 103 180 160 42 36 183 22 108 39 84 10 94 33 81 144 145 138 50 172 106 67 47 15 89 56 135 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.46 10 0.33 11 0.5 14 0.3 15 0.66 16 0.57 17 0.47 18 -0.14 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.08 26 0.36 3 -0.57 35 0.37 37 0.5 38 0.36 39 0.36 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.45 5 -0.53 6 -0.9 7 -0.73 8 -0.99 9 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 donor 1 8 cation 1 8 donor 3 2 3 15 anion 3 9 12 13 hydrophobe 5 1 6 9 10 11 rings 6 18 19 20 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0496716600000001 > <PUBCHEM_MMFF94_ENERGY> 48.0199 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.026 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18411975841550941273 105312 117 18336546023796367951 10646746 165 18411138073561538250 10670039 82 18192163796050223484 12107183 9 18044082467722361770 12403259 415 18342741866081384392 12596602 18 15647347363056187657 12616971 3 14907912608053991610 13944108 23 17256806690248460965 14223995 32 18267008476029348720 14251751 93 18335978770148669915 14251752 14 18260551109190722582 14251764 38 18338794636401947500 14466204 15 18408880737893607450 14848178 96 18411416198210790768 14950920 106 15068635876354868765 15052358 14 18270127803522784518 15183329 4 18334859403325077038 15788980 27 16630535046070196362 1601671 61 18334014978368337494 17349148 13 16128388077302153742 17844677 252 18262523731344473098 18186145 218 18341337759594168154 20645477 56 18341060665901220587 21033648 29 18410289215993314857 21054139 6 11600003259055571572 21095088 737 18200858682773882109 21279426 13 18270127816592679262 21315764 268 18270114746278963537 21365058 27 13984960498001046682 21421861 104 17532642448351204722 21709351 56 18342740749632532438 21864079 5 17969218009176289836 221357 26 18200312242342567067 22182937 141 18411422813119381019 22393880 68 18343577447478700763 22749437 52 18411133666972766673 23402539 116 13038917620471467530 23559900 14 18202008681795424758 27216 239 18187089451562198867 2838139 119 18339351990186717805 341906 21 18262508294920794760 3459 83 17843974632753500230 508706 21 18409158926925262045 5281201 14 18200603617287453894 6328613 192 18334861658394170532 633830 44 17822569525299198050 7226269 152 18343019974173188656 > <PUBCHEM_SHAPE_MULTIPOLES> 438.76 12.8 3.06 1.32 7.2 0.02 0.04 5.78 -1.48 -3.67 -0.07 0.12 0.37 1.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 900.828 > <PUBCHEM_SHAPE_VOLUME> 253.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM042573: AMX penilloic acid
