Toggle navigation
Browse
Library
Virtual Board
Providers
Production/Isolation Methods
About
How It Works
Video Tutorial
Charter of Good Practices
Contact Us
Links
FoodBAll Project
FooDB
Obtaining Commercial Standards
Register
Log In
foodcomex_compounds
Search
Showing structure for FDB028319 (7-Methyladenine)
71593 -OEChem-09042100113D 18 19 0 0 0 0 0 0 0999 V2000 1.5517 0.3057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0913 -1.8752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3296 -1.6536 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1090 0.6582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6054 2.5170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 0.2145 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0723 -1.1491 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 1.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 -0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 1.5078 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2721 -0.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -1.1826 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4109 1.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1287 2.0779 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1286 2.0780 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3001 -1.0324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4029 3.1395 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 2.9079 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 9 2 0 0 0 0 3 7 2 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71593 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 0.05 10 0.26 11 0.47 12 0.15 16 0.15 17 0.4 18 0.4 2 -0.57 3 -0.57 4 -0.62 5 -0.9 6 -0.15 7 0.48 8 0.41 9 0.04 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 5 cation 1 5 donor 3 1 2 9 cation 3 2 3 7 cation 3 3 4 11 cation 5 1 2 6 7 9 rings 6 3 4 6 7 8 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 3 > <PUBCHEM_CONFORMER_ID> 000117A900000001 > <PUBCHEM_MMFF94_ENERGY> 23.119 > <PUBCHEM_FEATURE_SELFOVERLAP> 36.179 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 18193561064521827076 12423570 1 8321719678434074669 12524768 44 18412832382145861351 12897270 3 18411139151439924636 16945 1 18266741285691195398 18185500 45 18339080500861251207 193761 8 18338798884134730500 19973954 147 18338798896993206664 21040471 1 17762336916318645478 23552423 10 18334296457023070758 23559900 14 17335062257656068614 241688 4 18410575080468364747 2748010 2 18339081595951298246 5084963 1 17986384490873206387 528886 8 18267581492957934251 66348 1 18193839240958548052 > <PUBCHEM_SHAPE_MULTIPOLES> 201.47 2.96 2.23 0.58 0.23 0.58 0 0.11 0 0.16 0 0.01 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 440.595 > <PUBCHEM_SHAPE_VOLUME> 108.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB028319 (7-Methyladenine)