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 CHEM029789: (+)-Syringaresinol
443023 -OEChem-10012103163D 56 59 0 1 0 0 0 0 0999 V2000 1.0360 1.4322 1.0169 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0287 -1.7595 0.6031 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4398 2.2423 -1.2217 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5376 -1.9306 -1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8505 -2.1113 0.7316 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8265 1.6862 1.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0022 0.0541 -0.5539 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0520 -0.0329 -0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5994 -0.4051 -0.4540 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6485 0.4225 -0.3043 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4776 0.0960 0.7005 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4752 -0.3913 0.7003 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1258 1.7363 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0935 -1.8207 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9502 0.0853 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9618 -0.2963 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7358 -1.0175 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7229 0.6596 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5287 1.1783 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5773 -1.1642 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 1.1682 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9505 -1.0763 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0961 -1.0277 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0961 0.7476 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6727 0.0651 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7100 -0.1202 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 2.2237 -2.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6080 -1.5078 -2.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4696 -2.0975 2.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9634 2.9617 0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0864 -0.2571 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1813 0.5527 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3176 -0.4915 1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2684 -0.0863 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1943 2.3913 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 2.2784 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2686 -2.2190 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 -2.5095 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 -1.8731 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2496 1.3393 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9305 2.0419 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9988 -1.9089 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3744 -0.8037 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3096 -0.7362 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9214 3.1412 -3.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4191 2.1918 -3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0121 1.3663 -3.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1579 -0.5654 -3.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1378 -2.2756 -3.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6020 -1.3944 -3.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7107 -2.0869 2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1307 -1.2314 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0670 -3.0076 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9840 3.4344 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5779 3.5946 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4601 2.8654 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 21 1 0 0 0 0 3 27 1 0 0 0 0 4 22 1 0 0 0 0 4 28 1 0 0 0 0 5 23 1 0 0 0 0 5 29 1 0 0 0 0 6 24 1 0 0 0 0 6 30 1 0 0 0 0 7 25 1 0 0 0 0 7 43 1 0 0 0 0 8 26 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 17 39 1 0 0 0 0 18 24 1 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 443023 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 5 10 2 9 4 6 8 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.56 11 0.42 12 0.42 13 0.28 14 0.28 15 -0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.56 20 -0.15 21 0.08 22 0.08 23 0.08 24 0.08 25 0.08 26 0.08 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.28 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.45 44 0.45 5 -0.36 6 -0.36 7 -0.53 8 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 9 10 11 13 rings 5 2 9 10 12 14 rings 6 15 17 19 21 23 25 rings 6 16 18 20 22 24 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 0006C28F00000001 > <PUBCHEM_MMFF94_ENERGY> 131.7762 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.381 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 18411139125712435770 10554248 39 18333447638531377654 10638233 991 18335709385199468452 10906281 52 18338817653152467659 12166972 35 18130505335859263753 12236239 1 18410014325153541440 12616971 3 18335703818995108146 12788726 201 18129960991704311768 13533116 47 17967813817633695122 13782708 43 16056879177904499311 14068700 675 18060700602360334273 14251764 18 18411418401518126610 14790565 3 18410300219662558201 14856354 85 18201722877507082327 15183329 4 18411419513904015438 15250474 111 18341885307727080158 15276724 80 18040435490479172836 1577012 14 18412265030072312872 15840311 113 17531254950117315685 18927931 339 17632297921869574319 20567600 75 16371000780942598955 21033648 29 15719385166285359365 21267235 1 18130508630642218843 21709351 56 18201432602132085525 21814621 53 15357969045199213472 2303208 19 15864075359892230146 23081809 10 18411701001760346770 23522609 53 18266764461377689249 23559900 14 17894910775925088600 23569914 152 16306496685621980247 23569943 247 17169539714771169930 24771293 8 18272081756140333208 3004659 81 18410860945761631042 34797466 226 15574723494955330294 394071 54 17023191577999349572 397830 11 15865216743172492521 4015057 19 18187085108696667609 4073 2 17604721100381435914 4093350 32 15430332343200535630 5104073 3 18335421300626344386 59755656 215 16702311139097794925 59755656 520 18113054948619171467 6328613 192 18335145318622991865 9831232 110 17703238291608225622 > <PUBCHEM_SHAPE_MULTIPOLES> 570.43 20.19 2.43 1.76 0.78 0.72 -1.15 0.51 -2.15 0.53 -0.13 -0.51 0 -5.72 > <PUBCHEM_SHAPE_SELFOVERLAP> 1236.658 > <PUBCHEM_SHAPE_VOLUME> 316.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM029789: (+)-Syringaresinol