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 CHEM004158: Azaserine
460129 -OEChem-10191922223D 19 18 0 1 0 0 0 0 0999 V2000 0.1247 -0.0761 0.3512 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1263 1.8661 0.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1075 0.8753 -1.2446 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8010 -1.5277 -0.5524 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.2938 -1.4420 0.2647 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 0.4967 0.0341 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7879 0.4354 -0.1608 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2266 -0.5143 0.5499 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8798 -1.0468 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5578 0.7848 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 -0.4316 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 0.5804 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2028 -0.3193 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 -1.2482 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6532 -1.9786 0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3572 -1.6209 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1911 -1.0526 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3212 2.7061 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9271 1.4936 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 10 2 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 3 0 0 0 0 6 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 11 12 2 3 0 0 0 12 19 1 0 0 0 0 M CHG 2 4 -1 6 1 M END > <PUBCHEM_COMPOUND_CID> 460129 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 35 9 18 15 4 3 28 33 34 13 10 30 22 25 14 16 32 27 8 11 6 12 23 20 19 5 29 26 7 21 31 24 2 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.36 10 0.66 11 -0.07 12 -0.02 16 0.36 17 0.36 18 0.5 19 0.15 2 -0.65 3 -0.57 4 -0.85 5 -0.99 6 1.36 7 -0.49 8 0.33 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 3 2 3 10 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0007056100000001 > <PUBCHEM_MMFF94_ENERGY> 24.7241 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.506 > <PUBCHEM_SHAPE_FINGERPRINT> 12162725 195 18041565835755715676 12251169 10 11674883260159443405 12932764 1 16702294633491198043 14325111 11 18410013221653044122 15775835 57 17530958051696519913 1986462 14 18409172116722030510 19973954 147 18412268302742576737 20645477 56 18187928339931670789 23402539 116 18261668289649608311 23402655 69 18129653094083280461 23557571 272 18341620342872907679 305870 269 17676480601697343466 3248919 1 18271236115063860939 6333449 129 18410855468939642497 > <PUBCHEM_SHAPE_MULTIPOLES> 208.53 7.29 1.46 0.77 6.36 0.04 -0.1 1.38 -0.6 -1 0.01 -0.4 0.09 0.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 403.519 > <PUBCHEM_SHAPE_VOLUME> 123.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM004158: Azaserine