Toggle navigation
Browse
Foods
Compounds
Nutrients
Pathways
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 FDB002897 (Tridecanal)
25311 -OEChem-09042103173D 40 39 0 0 0 0 0 0 0999 V2000 7.1409 1.2539 -0.0218 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5381 0.2492 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8612 -0.5188 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7332 -0.6052 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0920 0.3896 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0221 0.2188 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3851 -0.4289 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 -0.6789 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6167 0.4757 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5436 0.1458 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9087 -0.3396 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7756 -0.7496 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1351 0.5534 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0656 0.0346 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5354 0.8579 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 0.9544 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8564 -1.1539 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9268 -1.1909 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7224 -1.2882 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 -1.2303 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0746 1.0643 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0586 1.0151 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 0.8007 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0111 0.9347 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3929 -1.1226 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4232 -1.0351 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1934 -1.2758 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2776 -1.3814 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5994 1.1853 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5877 1.0651 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5316 0.8375 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5962 0.7627 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9241 -1.0635 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9536 -0.9102 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8015 -1.4462 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7604 -1.3352 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1669 1.2704 -0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1372 1.1128 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0474 -0.0500 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9815 -0.5756 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 25311 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 51 33 25 3 37 49 30 19 2 47 17 43 40 52 20 41 44 27 32 7 53 11 22 14 54 16 36 31 55 12 4 13 38 39 9 28 21 56 10 18 8 15 23 34 42 29 26 24 50 5 6 48 35 45 46 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.57 12 0.06 14 0.45 40 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 1 13 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000062DF00000001 > <PUBCHEM_MMFF94_ENERGY> -2.6354 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10968037 39 18273494572836328247 11315181 36 18202005439374126371 11638347 137 16588017997172009568 12091667 2 18202282503467000335 13533116 47 18337946788483296450 14123256 10 18411136930820480665 14251764 18 18413671305360024193 14251764 46 18410293609691669003 14729087 3 17895188875558943893 155225 1 18340206389075954976 15716309 27 18412260631699078935 17834076 25 12679461984488280599 18006028 8 18273494568146118385 20281389 69 18259983764726303580 20621476 8 18334857190715280318 20735858 18 15068340111768282410 20767249 213 18343302574130442070 21130983 4 18413672417861996864 22224240 67 17530964695821198507 23035841 295 11818995184191971177 23402539 116 18202558493169165623 23521765 1 18341894086866183367 246663 6 10375870788294992213 33684 2 18413107251357323658 42788 4 18410855455838475751 4463277 17 18410292510581136780 59567204 34 18270399379355206617 59682541 35 18260832630995147529 8209 1 18411138034621787990 > <PUBCHEM_SHAPE_MULTIPOLES> 282.24 24.91 0.89 0.61 5.68 0.05 0 4.02 -1.08 -0.55 0 0.04 -0.01 -0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 504.977 > <PUBCHEM_SHAPE_VOLUME> 182.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB002897 (Tridecanal)
