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 CHEM016066: Seneciphylline
5281750 -OEChem-10091911143D 47 49 0 1 0 0 0 0 0999 V2000 0.8636 0.9193 0.1417 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 -1.5276 0.8165 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1279 2.6312 1.3362 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5573 -0.6831 -1.3009 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1413 -1.7825 -1.4426 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -0.5317 0.1868 N 0 0 2 0 0 0 0 0 0 0 0 0 2.4050 -0.7514 0.9889 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7990 0.6393 1.1976 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0047 1.5571 1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7770 0.9064 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -1.7735 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 -1.3427 -1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2378 -2.1056 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -2.4127 0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0586 1.8867 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8984 -0.8423 -0.0414 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0922 1.8134 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5061 -1.4147 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5233 1.7463 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8191 0.5275 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6948 -1.9093 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7037 1.8254 -1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0412 0.7158 1.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 1.9085 -2.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7241 -1.1598 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3121 0.7215 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5993 1.5478 1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7378 2.5897 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 1.2034 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8272 1.2135 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3572 -2.0344 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4807 -0.7479 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8975 -2.8507 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1037 -3.3154 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 -2.7435 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7443 2.6694 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 1.7741 -1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7173 -1.5683 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7870 -2.8238 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2229 -2.1879 1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4529 1.7583 -2.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9548 -0.2291 -1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2649 -0.1001 2.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 1.7054 2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 0.9094 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 2.5126 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 2.4000 -3.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 15 2 0 0 0 0 4 16 1 0 0 0 0 4 42 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281750 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 19 17 5 15 16 12 9 10 1 6 7 14 13 18 8 3 11 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.43 10 0.27 11 -0.28 12 0.41 13 -0.29 14 0.42 15 0.71 16 0.48 17 -0.12 18 0.66 19 0.28 2 -0.43 20 -0.28 22 -0.29 23 -0.3 24 0.14 3 -0.57 33 0.15 4 -0.68 41 0.15 42 0.4 43 0.15 44 0.15 5 -0.57 6 -0.81 7 0.41 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 cation 5 6 7 11 12 13 rings 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 005097D600000002 > <PUBCHEM_MMFF94_ENERGY> 53.4494 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.932 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18409163298853413389 10498660 4 18186798067310180127 10675989 125 16031535027427546884 10863032 1 17775850098860068667 11132069 177 18411127052712276256 12011746 2 18342731944680615285 12156800 1 16475787468594466216 12403814 3 17968656003994419268 12596599 1 17917431973554366743 12633257 1 18127976299768714762 128993 33 18268424646772912274 13027679 85 18341892948842736145 13140716 1 18340764836594856042 13224815 77 18334294253704633610 13994607 96 15507217905274657502 14223421 5 18412260623140526474 14251745 187 18340480179337438218 14386348 128 18268429040434817962 14840074 17 17389103653239458396 16945 1 18124031230525860675 17357779 13 18336531781553075663 17492 54 17460331055688706812 1813 80 17967543379973855029 18981168 100 17843655847184613314 20691752 17 18040719151493515995 22721475 48 18410006628651358936 2334 1 18412538829631430731 23419403 2 15465140883220867875 23559900 14 18341889641965584672 238 59 17906971232854871444 2748010 2 18339067216379562249 2818148 4 17686382962515695083 3524813 1 18337671893401042800 6287921 2 18267036105342090110 70251023 43 17829595172820990291 > <PUBCHEM_SHAPE_MULTIPOLES> 459.58 6.12 2.99 1.74 0.47 0.02 -0.47 -1.49 0.71 -0.16 -0.38 -0.22 0.78 0.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 977.851 > <PUBCHEM_SHAPE_VOLUME> 256.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM016066: Seneciphylline
