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 CHEM020244: Salidroside
159278 -OEChem-10091914453D 41 42 0 1 0 0 0 0 0999 V2000 -1.4866 -0.8508 0.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0554 0.5701 1.2374 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6353 2.3265 -1.2542 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8370 -0.3008 -1.1594 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7935 2.7009 1.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 -3.4654 0.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1313 0.2170 -2.4698 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2869 1.3289 -0.2930 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4512 -0.0407 -0.9522 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8475 1.5504 0.1717 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8557 -1.1420 -0.0718 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3284 0.3509 0.9646 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9025 -2.5024 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -0.5066 1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0851 -0.2303 2.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 -0.1105 0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4842 -1.2444 0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0487 1.1313 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2374 -1.1337 -0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8019 1.2422 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3962 0.1096 -1.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9854 1.4486 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9684 -0.0312 -1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 1.7563 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3999 -1.2243 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8562 0.2649 1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3242 -2.5012 -1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9286 -2.8084 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5484 2.1502 -1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2725 -0.3184 -0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3651 2.5379 1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0788 -0.6136 2.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 -1.4450 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 0.7005 2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 -1.0252 2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 -3.1808 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 -2.2169 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 2.0197 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6948 -2.0237 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 2.2134 -1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4672 -0.6630 -2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 8 1 0 0 0 0 3 29 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 13 1 0 0 0 0 6 36 1 0 0 0 0 7 21 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 159278 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 27 56 29 62 15 2 34 4 14 24 47 28 21 51 5 33 37 3 49 52 57 46 36 16 13 12 9 10 50 61 42 45 31 32 40 38 58 54 55 20 35 59 18 48 11 53 6 41 23 22 17 30 39 60 43 8 19 44 26 25 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.56 10 0.28 11 0.28 12 0.56 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 29 0.4 3 -0.68 30 0.4 31 0.4 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.68 40 0.15 41 0.45 5 -0.68 6 -0.68 7 -0.53 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 donor 6 1 8 9 10 11 12 rings 6 16 17 18 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 00026E2E00000001 > <PUBCHEM_MMFF94_ENERGY> 54.1158 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.035 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17846500330925998678 10498660 4 18337668719415131234 10730089 88 18131356297344069079 11543360 7 18410298051199478074 12363563 72 16056880200338616096 12596599 1 18334862723013017692 12707595 3 16630803309896257978 12892183 10 9367342618214819352 13103583 49 11815353563426901022 14251757 5 18262801899139084155 14420673 8 9654207443980995216 15163728 17 17901945236819875885 15342168 16 16225767402140885711 15475509 35 12387799036794980597 15475509 8 18060419106520371789 16752209 62 18339060619842552267 19862831 5 18114179726853273040 20645477 70 16630515272046086018 20693207 138 17989199378095019376 20871999 31 18413390942563416075 21713013 43 18130517430397218558 21864079 5 16732983077091453836 22393880 68 18412552015972209862 22849339 104 18339640144123047375 23402655 69 18113624465302755060 235170 7 18201165450649494940 23557571 272 18129645491759052000 23559900 14 18130779071220419744 312425 83 18262249824242602518 3737641 26 12822200546190719804 469060 322 14418998325933958723 474 4 16660361476437708456 4921388 177 18272378576364421521 574716 61 17748824141804494662 57724786 102 15068625959718000236 633830 44 17022625239147575290 9709674 26 18059280050220911818 > <PUBCHEM_SHAPE_MULTIPOLES> 391.08 10.22 2.5 1.85 4.18 0.85 -0.15 0.18 6.43 -3.14 0.21 1.83 -0.12 -0.34 > <PUBCHEM_SHAPE_SELFOVERLAP> 810.82 > <PUBCHEM_SHAPE_VOLUME> 220.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM020244: Salidroside
