Toggle navigation
T3DB
Browse
Browse Toxins
Browse By Category
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About T3DB
Other Databases
Documentation
Data Sources
Statistics
API Information
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 T3D3108: Anabasine
2181 -OEChem-09032120503D 26 27 0 1 0 0 0 0 0999 V2000 1.3704 -0.9722 -0.7484 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0082 -0.5827 0.8753 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 -0.2603 0.3738 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3993 1.1101 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9055 0.9693 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 0.1754 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -1.1567 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7588 -0.1036 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2428 0.6229 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 -0.6826 1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6161 0.7483 -1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4488 0.1320 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 -0.8679 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9594 1.5974 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2238 1.7832 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1017 0.4578 1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3699 1.9594 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 0.7645 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5857 -0.0030 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2303 -1.6740 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9710 -1.8106 0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 -0.4314 -1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5745 1.0961 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3472 -1.2625 1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0219 1.3097 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5276 0.1994 -0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 22 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2181 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 5 6 10 8 9 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.9 10 0.16 11 -0.15 12 0.16 2 -0.62 22 0.36 23 0.15 24 0.15 25 0.15 26 0.15 3 0.41 7 0.27 8 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 cation 1 1 donor 1 2 acceptor 6 1 3 4 5 6 7 rings 6 2 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0000088500000001 > <PUBCHEM_MMFF94_ENERGY> 17.5517 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18060701688954637908 10608611 8 18334288773237095900 10857977 72 17822292418008821605 11031198 65 18343585170146507620 124424 183 18260536806411361906 12932764 1 18408600361816815330 13581323 91 16877656876871134265 14144814 61 16200433571862905096 14993402 34 16487255473619656724 15219456 202 18408885139617822520 15669948 3 16950286251373487395 15775835 57 16558752342560467920 16945 1 18060416919780170280 17844478 74 18408610257532176665 18175812 5 18335421295951425270 18186145 218 18334859359636626916 190213 19 16343983610977908422 19422 9 16271928228827039142 20201158 50 18410575067631058754 20279233 1 18407755945518640634 20645464 45 18260823813195231929 20645477 70 18130220450229997166 20715346 28 18335701671411207257 21639500 275 17845640573163157776 22802520 49 18192992625742898828 23402539 116 17749096811950444935 23559900 14 17895191057254584782 3248919 1 18409164406997375232 474 4 16628532925743538656 57812782 119 18261106378840395548 6333449 129 18040432196491794415 7364860 26 17605538956111326202 77492 1 16415760829524379656 8030462 33 16271921627488756619 > <PUBCHEM_SHAPE_MULTIPOLES> 236.99 6.09 1.13 1.1 0.23 0.01 0 0.22 -0.28 0.18 -0.01 0.02 0.02 1.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 491.232 > <PUBCHEM_SHAPE_VOLUME> 132.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D3108: Anabasine