Toggle navigation
MCDB
Browse Metabolites
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About the Milk Composition Database
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 BMDB0000630 (Cytosine)
597 -OEChem-10221912023D 13 13 0 0 0 0 0 0 0999 V2000 2.2134 1.1188 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 0.9816 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4422 0.9214 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2935 -0.9744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2406 0.2676 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 -1.0726 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2088 0.4056 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1908 -1.6478 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1331 1.9946 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0223 -1.7317 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 -2.7487 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3089 0.3984 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4533 1.9332 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 597 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.57 10 0.15 11 0.06 12 0.4 13 0.4 2 -0.54 3 -0.9 4 -0.66 5 0.21 6 -0.14 7 0.84 8 0.38 9 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 1 4 donor 6 2 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 9 > <PUBCHEM_CONFORMER_ID> 0000025500000001 > <PUBCHEM_MMFF94_ENERGY> 19.8529 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.644 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18050292771124774654 18185500 45 17618784656774225947 20096714 4 18411138008899586891 21040471 1 18410855490266811876 23552423 10 18260831557200828974 29004967 10 18046354032764039387 > <PUBCHEM_SHAPE_MULTIPOLES> 143.82 2.53 1.58 0.57 0.18 0.43 0 -1.04 0 -0.07 0 0.02 0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 296.736 > <PUBCHEM_SHAPE_VOLUME> 81.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0000630 (Cytosine)