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 T3D4705: Nitrilotriacetic Acid
8758 -OEChem-03112019453D 22 21 0 0 0 0 0 0 0999 V2000 -3.0870 1.1308 -0.8893 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 2.1111 -0.9038 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5825 -3.2122 -0.9112 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5632 0.6831 1.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9286 1.8085 1.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6508 -2.5598 1.2641 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 0.0065 0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 -0.4187 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2824 1.3701 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0302 -0.9131 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3615 0.5165 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6382 1.7654 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 -2.2881 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 -1.4182 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 -0.4234 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4193 2.1120 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2672 1.4526 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 -0.6711 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0863 -0.9395 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7720 1.7236 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3745 2.3825 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4017 -4.1061 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 20 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 22 1 0 0 0 0 4 11 2 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8758 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 15 22 19 13 16 8 9 18 17 12 2 5 21 23 4 10 11 20 14 3 24 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.65 10 0.33 11 0.66 12 0.66 13 0.66 2 -0.65 20 0.5 21 0.5 22 0.5 3 -0.65 4 -0.57 5 -0.57 6 -0.57 7 -0.81 8 0.33 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 3 1 4 11 anion 3 2 5 12 anion 3 3 6 13 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 0000223600000001 > <PUBCHEM_MMFF94_ENERGY> 26.3227 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.924 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18409725166517410812 100427 49 17978510832208739527 14817 1 11044601873037282955 16945 1 18267596714359000037 19021347 4 18266458900154816946 20645477 70 18338509756370356631 20711985 344 17544476817922125172 21040471 1 18194962074464664612 21524375 3 18338796848183010716 21930827 45 17909842259715632788 23419403 2 17251241215922870626 2748010 2 18337400446967305191 305870 269 18411127052417143264 7364860 26 18270394988826731375 81228 2 17474106982453516002 > <PUBCHEM_SHAPE_MULTIPOLES> 227.34 3.35 3.31 1.09 2.31 2.59 0.25 -2.61 -0.04 -2.27 -0.08 0 0.01 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 444.786 > <PUBCHEM_SHAPE_VOLUME> 136.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D4705: Nitrilotriacetic Acid