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 CHEM027766: 9-O-Methylcoumestrol
5319565 -OEChem-03242323113D 31 34 0 0 0 0 0 0 0999 V2000 0.5495 1.2173 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1091 -1.8834 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 0.8480 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2998 -3.3220 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9243 1.0337 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1451 -1.0073 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3962 0.2531 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 -0.8246 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7973 0.5606 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7489 0.5589 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6476 -0.5564 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -2.1694 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 -1.6610 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0034 1.1668 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3441 1.8399 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1103 0.3132 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9552 -1.0750 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0313 -0.4182 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7345 1.9888 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5727 0.8668 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4618 2.2701 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5810 -2.7420 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0512 2.2474 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 2.7235 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8321 -1.7183 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6768 -1.2911 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1567 2.9908 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1245 1.9856 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0321 2.7039 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0335 2.7039 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5275 2.5215 0.0021 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 11 1 0 0 0 0 2 12 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 12 2 0 0 0 0 5 20 1 0 0 0 0 5 28 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 11 18 1 0 0 0 0 13 17 2 0 0 0 0 13 22 1 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 19 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 21 29 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5319565 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.28 10 0.14 11 0.08 12 0.81 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.23 20 0.08 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 3 -0.36 4 -0.57 5 -0.53 6 -0.09 7 0.09 9 0.05 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 5 1 6 7 8 10 rings 6 2 6 7 9 11 12 rings 6 8 10 13 14 16 17 rings 6 9 11 15 18 19 20 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> 4 > <PUBCHEM_CONFORMER_ID> 00512B8D00000001 > <PUBCHEM_MMFF94_ENERGY> 66.8846 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.826 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18269538603298969184 10411042 1 17401769021953000482 10493431 412 18409167731259649868 10616163 171 18267025136249252414 10967382 1 18338797810255697991 11578080 2 16771531031048010634 11595378 159 17313368012196264680 12107183 9 17618221706720727944 12236239 1 17894628175645964008 12390115 104 18271262563414739832 12403259 415 18188490155834482109 12403814 3 17603860130693811116 12500047 106 18341046419314909794 12592029 89 18264209114929233531 12788726 201 18045772657243702555 13140716 1 18264774263689320530 138480 1 17690279305128001646 14787075 74 18272645749453561673 14790565 3 18339929212195677081 15042514 8 18192717971438550427 15196674 1 18410855455870390599 15536298 74 18341613677073108150 16945 1 18266458904508033798 19591789 44 18265895748396234334 200 152 18060413595823824629 204376 136 18410857637919342955 20510252 161 18343586217860136649 20645477 56 18409448115457397448 20645477 70 18129664089099253686 21236236 1 18340768243158308759 21267235 1 18338806606380654539 21304253 335 18261679254933074724 21859007 373 17461699737344097012 23227448 37 18339924947498419500 23402539 116 18342731944680602301 23402655 69 18273211993235397108 23558518 356 17682679876177966384 23559900 14 18272089349795116054 245318 6 16882461915196417204 293599 30 18410294717793218380 3004659 81 18336550422370626830 335352 9 18410856534798680382 34797466 226 17703798036951534468 34934 24 18410007771545260770 350125 39 18337953522822632769 3545911 37 18410857659499875820 4214541 1 18410573980972749248 474 4 17676774270571484372 474229 33 18410575085238202291 495365 180 17346302818101747418 5104073 3 18335703823216249170 6138700 20 18050572846454772334 633830 44 18199748046563650975 69090 78 18411416206832178903 7364860 26 18124877850559255807 7808743 9 18337950220583788440 9709674 26 18413113865770964246 > <PUBCHEM_SHAPE_MULTIPOLES> 402.82 10.85 2.58 0.59 1.56 1.06 0 -6.75 -0.01 0.35 0 0.01 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 919.417 > <PUBCHEM_SHAPE_VOLUME> 210.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM027766: 9-O-Methylcoumestrol
