Toggle navigation
T3DB
Browse
Browse Toxins
Browse By Category
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About T3DB
Other Databases
Documentation
Data Sources
Statistics
API Information
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 T3D4886: Biochanin A
5280373 -OEChem-09032120263D 33 35 0 0 0 0 0 0 0999 V2000 -1.5524 2.0354 -0.0481 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6821 -2.6771 0.0219 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 -1.8226 0.0175 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -0.1973 0.2861 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0871 0.6295 -0.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0537 -0.3391 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 0.4943 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4489 0.9977 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6151 -0.6620 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 0.3127 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0123 -1.3558 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2155 1.7227 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8047 1.3257 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4226 0.2342 1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 0.2192 -1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3678 -1.0253 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 0.3125 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 0.0629 1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9135 0.0477 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5509 -0.0304 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6011 -0.2851 -0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3676 2.6355 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1151 2.3672 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8555 0.3044 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0472 0.2774 -2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1142 -1.8163 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2965 0.0027 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4312 -0.0173 -1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 -2.7878 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6083 -0.1917 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5148 0.6415 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2914 -1.1637 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6620 -0.4163 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 29 1 0 0 0 0 3 9 2 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 17 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 19 2 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5280373 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.16 10 0.03 11 0.08 12 -0.07 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.53 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 0.15 29 0.45 3 -0.57 30 0.45 4 -0.36 5 -0.53 6 0.09 7 -0.01 8 0.08 9 0.47 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 6 1 6 7 8 9 12 rings 6 10 14 15 18 19 20 rings 6 6 8 11 13 16 17 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> 12 > <PUBCHEM_CONFORMER_ID> 0050927500000001 > <PUBCHEM_MMFF94_ENERGY> 74.5475 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.625 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17846483860860172098 10062212 137 18260264196310765307 11045977 3 18131345340877475856 11315181 36 17846502547271392112 11524674 6 17060617793782669918 11646440 116 18130797772045785249 11796584 16 18342742918950401486 11963148 33 18335414716743354627 12011746 2 18341606006467245837 12107183 9 17029355182017177344 12236239 1 17676206866615391232 12390115 104 18128542561685811905 12403259 415 18272641334037777840 12403814 3 17385719176144179677 12788726 201 18187642449296368912 13140716 1 18266740362974840601 13288520 33 18412265038398659213 13533116 47 18058446517555319106 13760787 19 17894628162413032651 13862211 1 18410570730363105143 14386348 63 17918277554131095974 15042514 8 18265898137210797963 15196674 1 18338516464481609489 15788980 27 18187366540665266976 15880784 105 16630236013119525783 16988056 13 14800635011090470348 17804303 29 18340484560372995441 17834072 33 18040999553382432868 18681886 176 18334858363964012364 19141452 34 17703788163042942375 19489759 90 17988924461907961385 200 152 16515399660134726700 20279233 1 17775290468916380238 20681677 155 18186801404737159058 21033648 29 17060043822832085200 21267235 1 18337113466639287803 21641784 216 14490759984442196966 2215653 11 17917711284073113422 2297311 6 18342463633857989180 23035841 295 18335701624630764802 23175994 123 17203610401882027968 23402539 116 18412821404114397094 23557571 272 18202006486782325948 23559900 14 18342735264970247560 26918003 58 16559032705182879122 3004659 81 18261114084639680164 335352 9 18410291424418615453 34797466 226 18272943739197146212 3545911 37 18411982442388004991 474 4 16951699188920528684 5104073 3 18338518663272874257 5385378 56 18268720411828938827 542803 24 17603303756546225140 59755656 215 18341615876160076814 67856867 119 18116438222985774908 7495541 125 18131068264680538136 > <PUBCHEM_SHAPE_MULTIPOLES> 402.82 13.05 1.64 0.95 8.01 0.42 -0.11 0.75 1.48 -2.1 0.02 1.28 -0.03 0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 895.778 > <PUBCHEM_SHAPE_VOLUME> 214.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D4886: Biochanin A