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 CHEM024277: Erysodine
169017 -OEChem-03252304183D 43 46 0 1 0 0 0 0 0999 V2000 3.1367 2.0457 1.4096 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7740 2.2259 -0.9577 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5954 0.4055 0.0827 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2884 -2.2453 0.3564 N 0 0 1 0 0 0 0 0 0 0 0 0 1.0157 -0.8029 0.0880 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7965 0.0579 1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 -0.6621 -1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4941 -0.4770 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 -2.8551 1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 -2.9242 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 1.4980 0.6278 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0282 -2.7523 1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 -1.3921 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7806 -1.8491 -1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 0.5837 -1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4337 1.5904 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9862 0.7352 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8085 -1.0827 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3508 1.0364 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2626 0.1288 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3669 3.4077 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 3.3275 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 -0.4129 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 0.0942 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 -2.3648 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7416 -3.9059 1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3358 -3.2925 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0236 -3.7558 -0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 2.1022 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5789 -2.9894 2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3159 -3.4957 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2386 -2.0319 -2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 0.6916 -2.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 2.5187 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3156 1.4714 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5208 -1.8064 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4381 3.9652 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0373 3.5000 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8832 3.8648 1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0727 -0.3421 0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5641 3.1137 0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 4.1994 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 3.5563 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 21 1 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 20 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 17 2 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 18 2 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 169017 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.56 10 0.41 11 0.42 12 0.14 13 -0.14 14 -0.29 15 -0.15 16 -0.29 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.28 22 0.28 3 -0.53 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.81 40 0.45 5 0.55 7 -0.14 8 -0.14 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 5 4 5 7 10 14 rings 6 4 5 8 9 12 13 rings 6 5 6 7 11 15 16 rings 6 8 13 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 9 > <PUBCHEM_CONFORMER_ID> 0002943900000001 > <PUBCHEM_MMFF94_ENERGY> 79.1149 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.924 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17976865035106315257 10498660 4 18187376453961469791 10871710 139 16177914830935009812 10948715 1 18199183073860091282 11640471 11 16083074037340068734 11725454 13 17630306761566030808 12035759 4 16530629811629941294 12293681 160 17833572101977706478 12716301 132 17972052584739327234 128993 33 18191603968564152725 13132413 78 17972593291125966930 13134695 92 17910662173235589598 13140716 1 18334014999643279563 13294875 104 18044935671269831126 13464514 151 18269278954676259868 13911987 19 17413073964712744214 13965767 371 17606102997081801461 14178342 30 18259983747752344565 14223421 5 18410295792025639833 14713325 29 17321317601702894566 14817 1 10844402139165223326 16945 1 17756432921298597210 17138139 8 14875477702335434420 17980427 23 17837449065253877563 18981168 100 17750510681293918581 21524375 3 18199174273508934272 21731228 192 18266164201295685504 22149856 69 18187661176751225017 2334 1 18261398797789551885 23419403 2 17266990749169929862 23526113 38 17986139399118238142 23557571 272 18117857704880643799 23559900 14 18334869319729194327 238 59 18343011182100612735 2748010 2 18050031048529150182 2803657 2 17406282031520706008 350125 39 18189063001524025563 5262128 65 17700985344420495495 5939293 188 17907847418978226089 7364860 26 18340769230462612782 81228 2 17830759881577267275 84936 182 18266180534745367849 90316 7 17544753890557416080 > <PUBCHEM_SHAPE_MULTIPOLES> 430.16 5.59 4.04 1.5 3.29 0.75 0.21 4.79 -0.29 -0.89 -0.81 -1.21 -0.31 1.87 > <PUBCHEM_SHAPE_SELFOVERLAP> 943.88 > <PUBCHEM_SHAPE_VOLUME> 233.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM024277: Erysodine
