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 CHEM024293: Nigellicine
11402337 -OEChem-09042102453D 32 34 0 1 0 0 0 0 0999 V2000 -2.1663 -2.3553 0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1468 -2.5693 0.6615 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 -3.3085 -0.5034 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 1.2403 -0.0489 N 0 0 2 0 0 0 0 0 0 0 0 0 1.5137 0.0465 0.0201 N 0 0 2 0 0 0 0 0 0 0 0 0 1.4601 2.4998 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 0.0003 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8830 2.5127 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 1.2608 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5468 0.9637 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5889 -1.0042 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 -0.5016 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6408 1.7337 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9953 -1.1439 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9693 1.1368 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 -2.4087 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1504 -0.1978 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1233 2.0948 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4804 2.6442 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9014 3.3374 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0092 -0.0846 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4463 -0.8497 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 3.4096 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8547 2.5557 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6581 1.2793 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 1.2487 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5612 2.8157 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1414 -0.6394 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 2.7343 0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0871 1.5745 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1086 2.7339 -0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 -3.5073 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 1 0 0 0 0 2 32 1 0 0 0 0 3 16 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11402337 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.57 10 0.1 11 0.11 12 0.01 13 -0.15 14 0.54 15 -0.14 16 0.71 17 -0.14 18 0.14 2 -0.65 27 0.15 28 0.15 3 -0.57 32 0.5 4 -0.47 5 -0.47 6 0.37 7 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 16 anion 5 4 5 10 11 12 rings 6 10 12 13 14 15 17 rings 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00ADFC6100000001 > <PUBCHEM_MMFF94_ENERGY> 68.6033 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.761 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 16825589800760964750 10608611 8 18410012143563791061 10616163 171 18409731798179030699 10967382 1 18266741285669972973 10980938 120 18337956683976714841 1100329 8 18264486174463415803 11680986 33 18336274431476140667 12173636 292 18266739280005122933 12390115 104 18126307438739669328 12553582 1 17690849955867587751 12644460 14 18263938630842216769 13140716 1 18410290337079960392 13380535 21 18409175380886547897 13380535 76 18408882932257807529 138480 1 17906453221186523943 13897977 150 18409446964522109333 14178342 30 18338782485838870560 14614273 12 18188197801805597117 14648413 74 18336830779954084259 14790565 3 18337402607827433316 15042514 8 17832708254762493274 15196674 1 18410857680747917420 15309172 13 18266187295023794529 15442244 35 18051694334997055121 15475509 35 16734405785266652793 15475509 8 16909214827820750189 16945 1 18410573950965980961 18186145 218 18129116643909146696 193761 8 18410573976830821235 19591789 44 18339083816459855202 20510252 161 18054795253992466545 20645477 70 18192144898520934357 20739085 24 17761803679144819697 21501502 16 18411130308360906759 21524375 3 18262233425572194952 2334 1 18194684993039005101 23366157 5 18041282067208589490 23402539 116 17839175564908423055 23419403 2 17462545227267518446 23463225 33 18335697196440322328 23558518 356 18118404175176152850 23559900 14 18272094907651556884 238 59 17684326656875966333 25 1 18408604729830262413 2748010 2 18265618860507795413 305870 269 18409165532342032272 3071541 12 18339365141160280709 3091708 16 9191000752391496906 335352 9 18338517413526918564 350125 39 18266184013885213913 352729 6 18049725414492755094 43471831 8 18263639726766866818 53812653 166 18412823577484217992 54173680 148 17617097349049885850 6138700 20 18267029363050946838 7364860 26 18267585715032118374 81228 2 17330549259710631064 8272917 22 18197220252674108053 9709674 26 18410859837132879351 > <PUBCHEM_SHAPE_MULTIPOLES> 342.86 5.73 3.57 0.64 1.55 1.73 0 -3.53 0.02 -0.89 -0.02 -0.08 0.03 -0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 746.725 > <PUBCHEM_SHAPE_VOLUME> 185.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM024293: Nigellicine
