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 FDB021987 (2(R)-Hydroxyadipic acid)
9855559 -OEChem-09232116223D 21 20 0 1 0 0 0 0 0999 V2000 1.6668 1.7238 0.1987 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1142 -1.5041 -0.5816 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3606 -0.8114 0.3946 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8957 0.2452 0.6361 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4642 1.0426 -0.5668 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5454 -0.4083 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 0.2139 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 0.4277 -0.3710 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9823 -0.6380 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0194 -0.2578 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3224 -0.0336 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 -0.4957 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5836 -1.4259 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 1.2141 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 0.3493 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6291 0.5365 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9245 -0.7492 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9340 -1.6309 -0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3609 2.2526 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9634 -1.9363 -0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2264 -0.4076 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 20 1 0 0 0 0 3 11 1 0 0 0 0 3 21 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 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 9 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9855559 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 45 15 18 35 46 6 4 43 21 44 50 34 3 9 17 20 36 42 51 38 23 5 33 25 24 32 49 13 10 19 37 26 31 48 1 39 11 47 27 30 7 22 16 40 12 14 28 8 41 29 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.68 10 0.66 11 0.66 19 0.4 2 -0.65 20 0.5 21 0.5 3 -0.65 4 -0.57 5 -0.57 8 0.34 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 2 4 10 anion 3 3 5 11 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 0096624700000002 > <PUBCHEM_MMFF94_ENERGY> 6.0015 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.721 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 17846499214503234414 11062470 55 14333411155258553715 12032990 46 18335145288774089283 12932764 1 18130228267286428493 13922767 16 18412820300524293952 14123238 8 18410574019511196003 14144814 61 18272092664633811571 14252887 29 18343305842854041386 14325111 11 18408041827295203831 190213 19 18411699876716304999 1986462 14 18040153998659598239 20201158 50 18410295800262354466 20279233 1 18335425677060991594 20645477 70 18201721695911541118 22485316 2 18202279204072462423 23402539 116 18411128152714436519 3248919 1 16773809116240485535 449060 50 18130504227715080528 57812782 119 18408322194207268869 > <PUBCHEM_SHAPE_MULTIPOLES> 197.03 7.87 1.19 0.7 3.06 0.16 0.01 -0.94 -0.33 -0.38 0.07 -0.1 -0.01 0.57 > <PUBCHEM_SHAPE_SELFOVERLAP> 374.45 > <PUBCHEM_SHAPE_VOLUME> 120.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB021987 (2(R)-Hydroxyadipic acid)