Toggle navigation
Browse
Foods
Compounds
Nutrients
Contents
Search
ChemQuery Structure Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
Reports
Examples
About
About the FooDB
Other Databases
Database Schema
Foodb API
FAIR Compliance
Wishart Research Group
TMIC Wishart Node
Contact Us
foods
compounds
nutrients
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 FDB012682 (erythro-5-Hydroxy-L-lysine)
3032849 -OEChem-09032119353D 25 24 0 1 0 0 0 0 0999 V2000 -2.0175 2.0015 -0.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5692 1.4540 -0.4259 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9703 -0.1771 1.0998 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3709 -1.9437 -0.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1615 -1.5318 0.2192 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5903 0.1448 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0498 -0.0127 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0315 0.6718 0.5007 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4531 -0.6324 -0.7533 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0235 -0.1762 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 0.2019 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 0.8443 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5921 -0.8092 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5710 -0.6507 -1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1061 0.9665 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4025 0.7510 1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8779 -0.7465 -1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7412 -0.2105 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0046 0.3143 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 -2.3984 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7379 -2.5434 -0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4327 2.5347 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8902 -2.0214 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4744 -1.4936 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1787 1.9939 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 22 1 0 0 0 0 2 11 1 0 0 0 0 2 25 1 0 0 0 0 3 11 2 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3032849 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 13 66 50 28 65 17 57 75 35 74 9 52 22 61 39 47 69 12 63 21 34 43 40 64 33 15 72 53 51 3 37 60 11 36 44 62 38 5 24 59 25 48 19 55 32 18 67 54 27 20 56 1 45 2 26 49 14 31 23 41 8 29 16 46 10 76 7 42 58 70 68 71 4 30 73 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 10 0.27 11 0.66 2 -0.65 20 0.36 21 0.36 22 0.4 23 0.36 24 0.36 25 0.5 3 -0.57 4 -0.99 5 -0.99 8 0.28 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 3 2 3 11 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 002E471100000006 > <PUBCHEM_MMFF94_ENERGY> 7.3879 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.73 > <PUBCHEM_SHAPE_FINGERPRINT> 107287 299 17418105333483411166 10857977 72 18202280333711937457 12162725 195 18335138678524216552 12716758 59 18195248811002834889 12897270 3 18412548716878098629 12932741 1 17916594115597315813 12932764 1 18266757791434902943 14325111 11 18412546509101449540 14390081 3 17917427584018649561 19973954 147 18268718220472444981 20201158 50 18411698798822133427 20711985 344 12325617058248912086 21028194 46 18060419127440833162 23552423 10 18337961073528165383 3248919 1 18411978031641136893 5084963 1 18059868246245325828 > <PUBCHEM_SHAPE_MULTIPOLES> 198.8 5.17 1.61 0.88 0.93 0.02 0.02 0.12 0.56 0.37 -0.06 -0.29 0.01 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 371.64 > <PUBCHEM_SHAPE_VOLUME> 123.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB012682 (erythro-5-Hydroxy-L-lysine)