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 CHEM029119: Artonin E
5481962 -OEChem-09042106443D 56 59 0 0 0 0 0 0 0999 V2000 -5.2152 0.1745 -0.1906 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 0.5173 0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 -3.6719 0.8149 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1497 -3.4448 0.9552 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1669 0.4049 -2.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 3.1449 2.3375 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0686 3.5629 -0.1038 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3599 1.5779 -0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7878 0.4053 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5566 -0.2353 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9670 -0.3438 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 -1.5979 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0777 2.3680 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8743 1.8270 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9933 -1.3891 0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0872 1.6597 -1.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2490 2.1643 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8113 -0.0883 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2197 -2.2491 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6987 -2.3394 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9208 -1.7097 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3019 -2.0739 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 0.8624 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9109 -2.6204 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5599 1.0738 -1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3492 1.5618 1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1251 -2.3459 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4043 2.4694 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6152 1.9812 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0374 2.6790 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6803 -2.9299 -2.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0551 -1.3949 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1429 3.4289 -0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9773 2.4307 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0301 1.1010 -1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3095 2.6940 -2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4860 1.2049 -2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7652 2.0752 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1947 1.6145 0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4783 3.2212 0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8431 -2.2840 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 -2.9131 1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 -1.4047 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 -3.3320 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8572 1.4005 2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8203 -4.0071 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1144 2.1497 -2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6072 -3.4753 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9761 -3.6283 -2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8914 -2.1374 -2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4571 -0.6730 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -0.8051 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9008 -1.9517 0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 0.6739 -2.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2569 2.8724 3.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2266 3.9532 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 20 1 0 0 0 0 3 46 1 0 0 0 0 4 19 2 0 0 0 0 5 25 1 0 0 0 0 5 54 1 0 0 0 0 6 28 1 0 0 0 0 6 55 1 0 0 0 0 7 30 1 0 0 0 0 7 56 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 11 21 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 23 1 0 0 0 0 20 21 2 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 44 1 0 0 0 0 25 29 2 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5481962 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 11 5 4 8 3 10 9 2 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 40 1 -0.36 10 0.08 11 0.08 12 0.09 13 -0.29 14 -0.18 15 -0.12 18 0.05 19 0.47 2 -0.16 20 0.08 21 -0.15 22 0.28 23 0.03 24 -0.29 25 0.08 26 -0.15 27 -0.28 28 0.08 29 -0.15 3 -0.53 30 0.08 31 0.14 32 0.14 33 0.15 34 0.15 4 -0.57 41 0.15 44 0.15 45 0.15 46 0.45 47 0.15 5 -0.53 54 0.45 55 0.45 56 0.45 6 -0.53 7 -0.53 8 0.42 9 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 3 27 31 32 hydrophobe 3 8 16 17 hydrophobe 6 1 8 9 11 13 14 rings 6 2 10 12 15 18 19 rings 6 23 25 26 28 29 30 rings 6 9 10 11 12 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <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> 134 > <PUBCHEM_CONFORMER_ID> 0053A5EA00000001 > <PUBCHEM_MMFF94_ENERGY> 94.868 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.032 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 18265306497049289570 11513181 2 18270401710255982279 11578080 2 18337963379872946736 12107183 9 18115567302349328464 12403259 415 18114460047027431397 12422481 6 17459449139556862021 131258 43 17629790902451902870 13140716 1 18261104158601247627 13383665 225 18044113456048065079 13540713 4 18336556000768610835 13583140 156 18058449966455632348 13944108 23 17614279962347342589 13965767 371 17749372767947193973 140371 6 18057333781749476258 14068700 686 18051699037907070846 14790565 3 18266464196841873993 14955137 171 17764625056114750250 15475509 8 17697894578437985239 17980427 26 18261935415146286574 20691752 17 16877936170411030218 21033648 29 17531801347715268613 21133410 127 17967811695061217028 21859007 373 17605535674814503381 22149856 69 18188789279918489185 22182313 1 18262530315239824491 22393880 68 18335701628862941695 23559900 14 18410296912785439380 3178227 256 18118698616901847371 3298306 158 18200031888658100456 3411729 13 18336538396398855920 350125 39 18189900812326087789 44802255 64 17621055574506029652 460360 51 18336563671701170290 46194498 28 18272097114299928719 469060 322 17829349208527784555 495365 180 18202278143610925856 508180 173 18123197792259404112 5104073 3 18261110764735241707 59755656 215 18409728452821649724 7808743 9 18189894391007550313 9981440 41 18187357792302429387 > <PUBCHEM_SHAPE_MULTIPOLES> 617.46 13.09 4.59 1.48 11.14 0.34 -0.33 -6.62 -3.73 -4.08 0.87 -1.24 -0.32 2.95 > <PUBCHEM_SHAPE_SELFOVERLAP> 1363.279 > <PUBCHEM_SHAPE_VOLUME> 332.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM029119: Artonin E
