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 CHEM027822: Ellagic acid 2-rhamnoside
67126095 -OEChem-03252310243D 48 52 0 1 0 0 0 0 0999 V2000 -3.2659 -1.1004 -0.9336 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6517 0.0324 1.0543 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9307 0.2293 0.4263 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6986 1.5249 -1.8139 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9690 -0.8604 2.2931 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 2.4824 0.4429 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 -2.3295 -0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 2.4437 0.9260 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5718 -2.2906 -0.5262 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 -3.5124 0.2487 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3768 3.6654 0.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9400 0.1207 -0.6551 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5175 0.2797 0.2228 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2558 0.2771 -1.2854 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8664 -0.9390 0.8755 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7670 0.0687 -1.5925 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3924 -1.0474 0.4881 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5110 -0.1162 -3.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3096 0.0539 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 0.0584 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8499 0.0947 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7494 -1.1514 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7456 1.2497 0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6236 1.2666 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6285 -1.1556 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5392 1.3044 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 -1.0967 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4796 -2.4290 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 2.5821 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9121 -1.1136 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 1.3088 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5980 0.0992 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1727 1.2095 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8548 -0.5090 -1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4030 -1.8414 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 0.9458 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0569 -1.9996 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0332 -1.0014 -3.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4434 -0.2775 -3.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8354 0.7563 -3.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2632 -0.5995 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1543 2.2280 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5600 -1.6613 2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 -2.1186 0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4636 2.2471 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2244 2.2477 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5116 -2.0949 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2461 1.0439 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 14 1 0 0 0 0 4 42 1 0 0 0 0 5 15 1 0 0 0 0 5 43 1 0 0 0 0 6 23 1 0 0 0 0 6 29 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 24 1 0 0 0 0 8 46 1 0 0 0 0 9 30 1 0 0 0 0 9 47 1 0 0 0 0 10 28 2 0 0 0 0 11 29 2 0 0 0 0 12 32 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 22 25 2 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 25 44 1 0 0 0 0 26 29 1 0 0 0 0 26 31 2 0 0 0 0 27 30 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 67126095 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 65 34 78 88 71 66 46 60 35 57 61 9 74 85 76 72 18 63 20 50 29 75 73 83 90 70 41 54 79 44 24 15 84 55 69 58 59 87 25 16 86 91 82 47 5 30 37 89 48 4 42 27 8 40 81 2 51 56 80 28 21 11 62 33 45 67 77 12 39 36 49 13 26 7 53 17 1 32 23 31 14 10 52 68 19 38 6 64 43 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.56 10 -0.57 11 -0.57 12 -0.53 13 0.28 14 0.28 15 0.28 16 0.28 17 0.56 19 0.08 2 -0.36 22 0.09 23 0.08 24 0.08 25 -0.15 26 0.09 27 0.08 28 0.63 29 0.63 3 -0.68 30 0.08 31 -0.15 32 0.08 4 -0.68 41 0.4 42 0.4 43 0.4 44 0.15 45 0.15 46 0.45 47 0.45 48 0.45 5 -0.68 6 -0.23 7 -0.23 8 -0.53 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 18 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 8 donor 1 9 donor 6 1 13 14 15 16 17 rings 6 19 20 22 23 24 25 rings 6 21 26 27 30 31 32 rings 6 6 20 21 23 26 29 rings 6 7 20 21 22 27 28 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 88 > <PUBCHEM_CONFORMER_ID> 0400434F00000003 > <PUBCHEM_MMFF94_ENERGY> 121.0152 > <PUBCHEM_FEATURE_SELFOVERLAP> 91.539 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18122911920012239514 10693767 8 18130499739559367502 1100329 8 18340773766475624298 11135609 187 18339081596611200920 11578080 2 17096642106902930647 12236239 1 17632296787391500955 12403259 415 18113616832491911149 12616971 3 17846504763490373361 12730499 353 18259984868564586187 12788726 201 17489310733575656689 12838862 33 18339913901607437992 13140716 1 18051695740194809016 13402501 40 18113617884853584629 13782708 43 17895197744223649643 13944108 23 16602909516202941733 14294032 229 16128107625376668465 14840074 17 17917711284089041791 14931854 50 18338813251707632580 15183329 4 18342733005685314893 15419008 47 17749392568005112733 15483637 11 18122911090318946226 20028762 73 18131354081590026118 20511986 3 17560790048663478945 21033648 144 18267584791777842532 21033648 29 17895186757322441032 21033650 10 15503224341038904198 21267235 1 18340784671708578090 21792961 116 18114464457663522954 21859007 373 18042383842717368396 22122407 14 18271819999584942273 221357 26 18410007719557578805 22393880 68 18262226815675834467 23557571 272 17240204331182809959 23559900 14 18411417349541445440 23569914 152 17189242804332315367 24771293 8 18059849606847352352 3178227 256 18337124426931708162 335352 9 18411707621249182678 350125 39 18410863165769450736 3882209 13 17179658387169890442 46194498 28 17604153734748103028 463206 1 18131062787811044318 484989 97 18336839705112903434 59755656 215 18334297556629585610 > <PUBCHEM_SHAPE_MULTIPOLES> 588.11 14.93 2.83 1.5 5.18 0.36 0.89 0.27 3.48 -3.49 -0.37 3.1 0.03 1.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 1326.149 > <PUBCHEM_SHAPE_VOLUME> 305.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM027822: Ellagic acid 2-rhamnoside