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 CHEM018227: Azacyclonol
15723 -OEChem-10091913173D 41 43 0 0 0 0 0 0 0999 V2000 0.3341 -0.1807 -1.8755 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9515 -1.8026 0.1028 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2878 -0.5749 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0439 -0.0422 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4915 -2.0668 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 0.2144 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 -2.5771 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7993 -0.3861 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1451 1.4459 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2530 -0.8279 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0352 1.7759 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1609 -0.9435 -1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5857 2.3727 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4408 -1.3766 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 3.1245 1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3365 -1.6558 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 3.7213 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6163 -2.0891 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 4.0972 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5641 -2.2286 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 -0.4548 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5256 -2.2475 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 -2.6858 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5069 1.2429 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 0.2355 -1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 -2.5528 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 -3.6244 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6742 0.1599 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7848 -0.2621 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7951 -2.1658 0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 0.5470 -2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6101 1.0744 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 -0.4953 -2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2740 2.1212 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 -1.2729 1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9003 3.4180 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0768 -1.7608 -1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9751 4.4795 -1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7961 -2.5315 2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6148 5.1472 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4803 -2.7816 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 31 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 30 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 3 21 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 17 2 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 36 1 0 0 0 0 16 20 2 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15723 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 4 5 7 6 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.68 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 -0.15 30 0.36 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.57 40 0.15 41 0.15 7 0.27 8 0.27 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 cation 1 2 donor 6 10 12 14 16 18 20 rings 6 2 3 5 6 7 8 rings 6 9 11 13 15 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00003D6B00000002 > <PUBCHEM_MMFF94_ENERGY> 69.3876 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17036151731861532181 10670039 82 18335991930973314092 108231 29 18262236749966955786 1100329 8 18337675217811920137 11101153 10 18408889556031191020 11265709 11 18410859866907272755 11578080 2 16986274310680241003 12507560 14 18341615974944473743 12553582 1 18338250348123599498 12730499 353 17544762682862503171 12788726 201 18121484778886732835 13004483 165 18339629049847832139 13132413 78 18412548738437590877 13134695 92 18198048365128149757 13140716 1 18411419505641622456 13294875 104 17337591606043898257 136203 1 18195243325923383651 13681431 1 18265603471576624841 13911987 19 18190462856226059086 14178342 30 18048018698196807498 14787075 74 17898854818839933874 14790565 3 17832999608053838344 14817 1 8136140034200349845 14866123 147 17616245888594772859 14955137 171 18051427441655970786 15230672 131 17036413429016174292 15490181 7 17328301342510503343 15906896 17 17981599373335354527 16945 1 18120372326390365214 1813 80 18058187153080415102 18785283 64 17756427428151203937 19591789 44 17039797733709158522 21041028 32 18339370754946235313 21120745 212 18267043707756347388 21524375 3 17476073527788127576 21731228 192 17547576972360844176 22112679 90 18198650832743527153 2255824 54 17981045537339640479 23175994 123 18335984250611705639 23419403 2 17537115454261562308 23526113 38 18044067216219542631 23558518 356 17978504230976179910 25 1 17119189036119142093 25222932 49 15881049663510363305 298252 57 16049524278327686012 3091708 16 9208987688948588536 3187 122 18121748786690653440 3729539 64 17610929033326912780 458136 41 17397840449678497595 495365 180 17832969921829783863 5845 1 13376392295968037933 6443956 14 18337107972737799671 7364860 26 18049159170346981427 7471813 234 18058720459485940311 81228 2 18265328413296820248 84936 182 17694224774192392537 9981440 41 16764444464407151978 > <PUBCHEM_SHAPE_MULTIPOLES> 400.74 5.09 4.73 1.22 2.53 4.45 0.15 -5.05 -0.16 -3.53 -1.15 0.59 0.14 -0.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 869.359 > <PUBCHEM_SHAPE_VOLUME> 216.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM018227: Azacyclonol
