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 CHEM023784: Anhydroglycinol
442667 -OEChem-10181903103D 29 32 0 0 0 0 0 0 0999 V2000 0.7322 1.2393 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7444 -2.0860 -0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5643 1.2203 -0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7003 0.5299 -0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4973 -1.0079 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1332 0.2046 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 -0.7239 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5556 0.3716 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2959 -2.2557 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9788 0.6711 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3008 -0.8234 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 -1.4770 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2008 1.6083 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1855 1.3683 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6953 -0.7647 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2976 -0.7996 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3513 0.5966 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5955 1.6548 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3398 0.4735 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -2.8621 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0593 -2.8451 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 -2.5625 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6373 2.5373 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2155 2.4519 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2752 -1.6845 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2149 -1.3841 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0991 2.6180 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2661 0.5469 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0536 -0.3763 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 17 1 0 0 0 0 3 28 1 0 0 0 0 4 19 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 18 2 0 0 0 0 13 23 1 0 0 0 0 14 17 2 0 0 0 0 14 24 1 0 0 0 0 15 19 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 442667 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.28 10 0.14 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.36 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.53 4 -0.53 5 -0.18 6 0.09 8 0.05 9 0.46 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 5 1 5 6 7 10 rings 6 2 5 6 8 9 11 rings 6 7 10 12 14 16 17 rings 6 8 11 13 15 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 8 > <PUBCHEM_CONFORMER_ID> 0006C12B00000001 > <PUBCHEM_MMFF94_ENERGY> 55.1432 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.821 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18262232339642237072 10411042 1 17329711436658013930 10608611 8 18340484560251637064 10616163 171 18339926033967233926 10967382 1 18410856529585574498 11471102 20 18411980243760264902 12107183 9 17690279305042833320 12236239 1 17894347800238844896 12390115 104 18128835065974891345 12403259 415 18188490160102997693 12592029 89 18262800661834789739 12916748 109 18411424990071850337 13380535 76 18411983542163623727 138480 1 17690280408908320390 14790565 3 18339368469966209161 15042514 8 18265057014952293611 15196674 1 18410855455891450631 15375358 24 18343303665068187014 15442244 35 18266176141468421866 15536298 74 18341613690026594774 16945 1 18194401319028288002 1813 80 16732986405812096662 18186145 218 18339080389318572284 18522853 276 18412263926033888465 200 152 17917708002965973325 20510252 161 18271808982181379369 20645477 56 18409447011545235896 20645477 70 18200878366393118454 21267235 1 18410864226177804267 21652331 79 18408603647540656317 23402539 116 18342731944759645637 23402655 69 18272367568326370636 23558518 356 17609778956589470624 23559900 14 18343584023923041318 3004659 81 18335144147125438414 335352 9 18410856538961772382 34934 24 18410851092679438098 350125 39 18410294726705458509 3545911 37 18411420618064213788 4214541 1 18410856555366090180 4340502 62 16732706034346647003 474 4 17459195234555349916 474229 33 18411138043797492903 495365 180 17346022455537306258 5104073 3 18409449171881975818 542803 24 17275387594684906377 69090 78 18412823586058185287 77779 3 18410857646382611980 9709674 26 18412832399394776630 > <PUBCHEM_SHAPE_MULTIPOLES> 367.53 10.16 1.97 0.6 0.43 0.49 0 -3.26 0.02 -0.05 0 0.01 0 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 844.171 > <PUBCHEM_SHAPE_VOLUME> 190.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM023784: Anhydroglycinol
