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 T3D3453: 2,2,3-Trimethylpentane
11255 -OEChem-10171907543D 26 25 0 1 0 0 0 0 0999 V2000 -1.0302 -0.1361 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4575 0.2733 -0.3675 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5075 -0.7054 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3735 -1.5536 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 -0.0866 1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 0.8549 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7903 1.7172 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9479 -0.3637 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5582 0.2327 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -1.7178 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4366 -0.7399 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1572 -1.6557 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8089 -2.3227 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4360 -1.7803 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0868 0.9073 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3177 -0.3366 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6518 -0.8070 2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 1.8477 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0579 0.5045 -0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8282 0.9627 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7585 2.0279 -0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8391 1.8256 1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0673 2.4383 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2899 0.5446 0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0587 -0.2304 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6136 -1.1761 0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11255 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 0 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 7 hydrophobe 1 8 hydrophobe 4 1 4 5 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 00002BF700000001 > <PUBCHEM_MMFF94_ENERGY> 19.4893 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.226 > <PUBCHEM_SHAPE_FINGERPRINT> 14128692 85 18128529568944998030 15310529 11 17603881008645803230 16714656 1 18339078168720227420 18185500 45 18412261748601520374 21040471 1 18265604390704810029 23552333 60 17912086358573731187 23552423 10 18190455154705910814 24536 1 17274277135074671061 29004967 10 18260558805149462474 3248919 1 17418376874717633110 369184 2 18411978040241672930 5084963 1 18200030780007996298 > <PUBCHEM_SHAPE_MULTIPOLES> 164.64 3.18 1.47 1.01 1.95 0.19 0.35 -0.42 -0.28 -0.16 -0.19 -0.49 -0.03 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 293.99 > <PUBCHEM_SHAPE_VOLUME> 110.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D3453: 2,2,3-Trimethylpentane