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 CHEM026734: Porric acid B
478957 -OEChem-03242317003D 33 35 0 0 0 0 0 0 0999 V2000 -0.1649 -1.2308 -0.0755 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6202 -0.5834 -0.2547 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -2.3935 -0.2029 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9022 2.7435 0.1405 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3635 -2.1415 0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2793 -3.0431 -0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7159 0.8522 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 0.9646 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 -0.5112 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1923 -0.3384 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 1.7536 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 -1.0479 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5462 -0.6661 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6278 2.0248 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0997 1.2434 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 -0.1332 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6187 3.2380 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9962 1.7261 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4447 0.4034 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 -2.0415 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2796 -0.8192 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 3.0589 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 1.9224 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5756 3.7699 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0341 3.5675 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1009 3.5351 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5174 0.2257 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4541 -2.5446 -0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7994 2.3692 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7349 -1.5579 1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3812 0.1147 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 -1.2097 0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6604 -3.0765 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 12 1 0 0 0 0 3 28 1 0 0 0 0 4 18 1 0 0 0 0 4 29 1 0 0 0 0 5 20 1 0 0 0 0 5 33 1 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 19 27 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 478957 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.28 10 0.14 11 -0.14 12 0.08 13 0.09 14 -0.15 15 -0.15 16 0.08 17 0.14 18 0.08 19 -0.15 2 -0.36 20 0.63 21 0.28 22 0.15 23 0.15 27 0.15 28 0.45 29 0.45 3 -0.53 33 0.5 4 -0.53 5 -0.65 6 -0.57 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 3 5 6 20 anion 5 1 7 8 9 10 rings 6 7 9 11 12 15 16 rings 6 8 10 13 14 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 8 > <PUBCHEM_CONFORMER_ID> 00074EED00000001 > <PUBCHEM_MMFF94_ENERGY> 62.3365 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.009 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18334290959644085154 10319926 262 18269815577076204618 10608611 8 18411699915250100621 10616163 171 18411985766724762967 10967382 1 18266743467534419437 1100329 8 18411421678810853625 11132069 177 18339080380781534408 11578080 2 17202184391504473809 12403259 226 18338512057576482733 12403260 363 18338229470149942790 12500047 106 18338794516227012397 12633257 1 18411143510816191641 13140716 1 18411693288653711288 138480 1 16392964312002710185 14178342 30 18338504288238672312 14223421 5 18339361993112867477 14790565 3 17907026070971646840 15042514 8 18338232653237875162 15196674 1 18410575102386539908 15375462 6 18195249046983534021 15442244 35 18409730685740302956 15536298 74 18342177825364745888 16945 1 18411422838208813069 17492 89 18338237175506589690 17804303 29 18411422812608002724 1813 80 17168715107458008918 200 152 18201431515088375063 21267235 1 18410302435876277799 21501502 16 18336271231419881236 221490 88 18264777725696490586 22182313 1 17917164800892722478 2334 1 18123190379092921269 23366157 5 17969784266740235076 23402539 116 18270389491295219780 23557571 272 18201450155283408518 23558518 356 18188777274224081193 23559900 14 18339916125255986528 23622692 118 18341603880052382535 2748010 2 18123477076718124580 2871803 45 18264202672583628231 312423 11 18188219813106722357 3286 77 18262234529631991396 335352 9 18338235968483246613 34934 24 18337948966168228354 350125 39 18338803411136041361 4214541 1 18410575063193556181 4409770 3 17608632939299186588 5104073 3 18411982485585800032 7364860 26 18268712890829591184 74978 22 18410575067747252701 7832392 63 18411419471049625828 8809292 202 18334861653212694027 9709674 26 18413113861359867991 9981440 41 17541662055445171384 > <PUBCHEM_SHAPE_MULTIPOLES> 396.95 8.36 3.25 0.65 3.48 0.49 0.05 -2.41 1.08 -1.94 -0.02 0.29 -0.02 -0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 890.88 > <PUBCHEM_SHAPE_VOLUME> 213.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM026734: Porric acid B
