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 CHEM031514: Curcumol
3559861 -OEChem-03252316473D 41 43 0 1 0 0 0 0 0999 V2000 0.6552 0.5754 -1.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 0.5280 -2.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0073 0.4660 0.3010 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2385 -1.0248 0.6303 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1892 1.0528 1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 1.0678 0.5768 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3441 0.8858 0.0516 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7149 0.1292 -1.1327 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5829 -1.3128 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 0.0115 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 -1.4098 -1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0963 -1.8966 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 0.2673 0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6234 2.4431 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1179 1.1101 1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6842 0.1055 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2709 -2.9986 0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 -1.1331 1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 2.1190 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 0.5553 2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 1.1352 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 1.9018 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 -1.6190 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1237 -2.1170 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2388 -0.0777 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7176 0.2742 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1354 -1.7823 -1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6641 -1.8505 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3766 -0.7268 1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 3.1773 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6363 2.7910 0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5141 2.4319 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 1.4636 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4039 1.1553 2.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0442 0.6831 2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3352 2.1358 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4134 -0.5997 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 -0.2735 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9218 1.0661 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2651 -3.3232 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1129 -3.6008 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3559861 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 13 15 3 7 9 8 12 4 11 10 16 6 5 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.56 11 0.14 12 -0.28 17 -0.3 2 -0.68 3 0.28 33 0.4 4 0.14 40 0.15 41 0.15 8 0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 2 donor 3 13 15 16 hydrophobe 5 3 4 6 9 10 rings 8 1 3 4 5 7 8 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 1 > <PUBCHEM_CONFORMER_ID> 003651B500000001 > <PUBCHEM_MMFF94_ENERGY> 57.5042 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.583 > <PUBCHEM_SHAPE_FINGERPRINT> 10064457 181 18264796331669248131 10863032 1 18272093850039620971 10948715 1 18272094928065817297 11578080 2 17124182652380460720 12423570 1 12085198313675571064 12491281 212 17846504767553069746 12808571 1 18131354093909775634 13024252 1 13913416439537167764 13140716 1 18265887146272988680 13380535 21 18265062512325179404 13538477 17 17774706649933152029 13898156 1 17271974646178303783 14142880 1 17468468665600137156 14614273 12 17900802053747660788 14617773 55 18057589052930176007 14787075 74 17983009239864435227 14817 1 15430589559420950415 15309172 13 18334297565082142955 15490181 7 17968918860556875202 15775835 57 18060424586149354273 15852999 172 17690511603081776080 15906896 17 17987804149474307887 16945 1 18336548205180967611 17844478 74 17821730498668287812 18175812 5 17603871100145805745 18186145 218 18342745095754606132 19422 9 17917713478669454665 20510252 161 17402614542062103480 21061003 4 18118406129112057010 21501502 16 18194396912935148346 21524375 3 18202002139926892545 22112679 90 17272540907519848727 23236772 104 17917423220737766521 23419403 2 12831729136334794550 23559900 14 18412547618500724478 2748010 2 18264215870801890018 276578 36 18341626905224213904 296302 2 16877949321447513413 298252 57 16917073247909218581 430814 3 17846219899715699587 4340502 62 18338230578889789339 44249140 249 17824820036148038167 5337951 7 18343591745904786066 54276843 12 17988076660933042226 568465 68 18188214182446880290 633830 44 18201452349932828541 77492 1 17846210038460465689 81228 2 17754171204395077658 8272917 22 18268434525598808257 9981440 41 16910277355843908608 9999458 23 18338533940592728249 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 4.72 2.33 1.43 0.94 1.11 -0.41 -1.88 0.71 -0.88 0.6 1.01 -0.18 -0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 719.623 > <PUBCHEM_SHAPE_VOLUME> 191.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM031514: Curcumol
