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 CHEM002420: Oenanthotoxin
6436464 -OEChem-10091904513D 41 40 0 1 0 0 0 0 0999 V2000 5.9031 1.2135 2.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6812 1.9870 1.2593 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1259 0.4487 1.1036 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5127 0.8943 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 -1.0491 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3532 2.3956 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5278 -1.9822 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7828 2.7841 -1.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0465 -1.7812 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 -1.4803 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8084 -1.2785 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 -0.9780 -1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3985 -0.7856 -1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5776 -0.6214 -0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4613 0.6130 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0015 0.3991 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4996 -0.0764 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9250 -0.4336 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1037 -0.2690 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0767 0.7059 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9111 0.3560 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5624 0.6282 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4248 -1.2785 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1468 -1.2683 2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3070 2.6847 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9552 2.9632 0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7562 -3.0182 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8390 -1.8774 -0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6573 3.8609 -2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1808 2.2639 -2.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8356 2.5378 -2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6311 0.9542 2.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 -1.8980 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 -1.3700 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 -1.3807 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3855 -0.8721 -2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0661 0.3376 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7888 0.0190 1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3339 0.6460 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1568 -0.3283 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6326 2.0945 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 32 1 0 0 0 0 2 15 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 14 3 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 19 3 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6436464 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 34 7 47 75 69 37 31 86 44 84 112 94 61 95 24 17 83 53 19 5 36 92 67 96 102 50 100 9 41 106 93 104 15 32 46 72 38 22 115 64 71 1 73 68 40 78 99 105 76 110 91 10 113 82 33 54 27 90 108 18 23 16 109 4 26 28 107 62 88 12 8 29 20 52 116 14 98 57 48 13 43 58 11 51 111 87 42 59 81 25 3 66 63 55 103 65 77 114 21 74 39 49 80 35 85 6 30 79 70 89 97 60 101 45 56 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.68 10 -0.15 11 -0.15 12 -0.09 13 -0.06 15 0.42 16 -0.29 17 -0.09 19 -0.06 2 -0.68 3 0.28 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 39 0.15 40 0.15 41 0.4 7 0.14 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 8 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0062367000000002 > <PUBCHEM_MMFF94_ENERGY> 8.2857 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10066227 49 10159702383011846317 106641 1 14562528484431500310 125118 31 18272090453337791713 13668630 136 12035443922244319755 14251757 52 17704068499642141051 14251764 18 18272929436913436399 155225 6 17751929270696687796 1754908 1 17022910047578291465 190975 80 17530966921247227683 20526848 3 17346595262530537347 21344244 78 13767922447281020214 21792934 111 17167860843095301997 2215653 11 12103846795497789070 22224240 67 18260265227599275867 23081809 10 17845921984032110831 3004659 81 7925634444723526522 397830 11 17676493894942897219 5104073 3 17532360960220150283 59682541 35 15936128577727702642 > <PUBCHEM_SHAPE_MULTIPOLES> 379.27 26.36 2.41 1.6 47.55 1.43 -0.29 15.95 -11.6 -5.59 0.44 -0.89 0.54 -3.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 722.979 > <PUBCHEM_SHAPE_VOLUME> 229.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM002420: Oenanthotoxin
