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 CHEM028000: Fonsecin B
160596 -OEChem-09042105423D 38 40 0 1 0 0 0 0 0999 V2000 2.6836 1.6430 -0.2165 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7365 0.6504 1.6688 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 -2.4506 -0.2372 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6532 -2.4499 -0.4233 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 -2.3122 -0.1266 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 1.9334 0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8154 0.9021 0.2617 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9520 -0.4344 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -0.4430 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 0.9471 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 -1.2264 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9977 -0.3338 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1879 -1.0851 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9244 1.0794 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3329 1.7048 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0539 1.7603 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2564 -0.9558 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 1.8279 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3532 1.1929 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4256 -0.1965 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 -2.9743 1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7298 1.2206 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 -1.0299 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1482 -0.2891 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 2.7912 -0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9633 1.2756 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1684 1.9720 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9692 2.7270 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0726 2.9157 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0568 1.4386 2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3624 -0.7440 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9849 -2.8314 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 -2.6202 1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3121 -4.0456 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4235 -2.8195 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8177 0.6065 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8827 0.6388 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5313 1.9655 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 30 1 0 0 0 0 3 13 1 0 0 0 0 3 32 1 0 0 0 0 4 11 2 0 0 0 0 5 17 1 0 0 0 0 5 21 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 15 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 20 2 0 0 0 0 20 31 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 160596 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 6 2 5 4 8 7 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.36 10 0.08 11 0.42 13 0.08 15 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.68 20 -0.15 21 0.28 22 0.28 25 0.15 29 0.15 3 -0.53 30 0.4 31 0.15 32 0.45 4 -0.57 5 -0.36 6 -0.36 7 0.56 8 0.06 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 1 7 8 9 10 11 rings 6 12 14 17 18 19 20 rings 6 9 10 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 9 > <PUBCHEM_CONFORMER_ID> 0002735400000003 > <PUBCHEM_MMFF94_ENERGY> 89.1821 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.839 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18268693065898597440 10366900 7 17988636419483585504 10411042 1 17258215697340866854 10493431 412 18410578370972755225 10608611 8 18412544318831678428 10616163 171 18337956812931196302 10967382 1 18338800005010327694 1100329 8 16898775982785251713 11132069 177 18409446990059836901 11578080 2 17058915853178286819 11680986 33 18411708659819183718 12236239 1 17821727264985448084 12390115 104 18198922464088082432 12403259 415 18059014024827458704 12403814 3 17676481748844001597 12553582 1 17834403693002544375 12633257 1 18188197750223804376 13140716 1 18409446947337283810 13380535 76 18411419488609043415 13533116 47 17917148286838082809 138480 1 17401205573851489943 14178342 30 18335133228463880226 14223421 5 18339927124856752306 14787075 74 18272364244723537161 14790565 3 18123758560855280881 15196674 1 18411700988864934463 15375358 24 18412544301514542333 15536298 74 18271525303812326268 16945 1 18196654227075443598 17980427 23 17750235983886715292 1813 80 16950568774264170421 19591789 44 18048600313565854669 19784866 170 18410576214677522564 20510252 161 18271249446874417512 20602899 9 15985384491144548583 20642791 178 18044103568749350940 20645477 56 18407759240154429397 20645477 70 17846219904184740708 21033648 29 17917138528920469312 21267235 1 18268720419484917351 21421861 104 17823406116166823634 21859007 373 17389362841271803820 22182313 1 18199207198433229206 2334 1 18411984684535091374 23402539 116 18342730849279546380 23557571 272 18270974547170896630 23558518 356 17753615938211761361 23559900 14 18413108330148463118 2748010 2 18413116060509516254 335352 9 18339081493431285206 34934 24 18411133640864976006 350125 39 18122629353374785724 3545911 37 18412266120709507188 4340502 62 18411140208545373657 474 4 18409451370910765017 495365 180 17632563930009584330 5104073 3 18410856555376608074 59755656 215 18339929221227983086 69090 78 18411417276727279213 7364860 26 18199467667162517422 9709674 26 18412830191681112918 > <PUBCHEM_SHAPE_MULTIPOLES> 417.53 9.43 2.83 0.79 1.17 1.66 0.22 -4.64 0.77 1.13 0.23 -0.34 0.13 0.72 > <PUBCHEM_SHAPE_SELFOVERLAP> 924.364 > <PUBCHEM_SHAPE_VOLUME> 223.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM028000: Fonsecin B
