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 CHEM024610: epsilon-Viniferin
13887317 -OEChem-09042103003D 56 60 0 1 0 0 0 0 0999 V2000 0.5882 0.7360 2.5762 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6498 -1.1267 3.8944 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0014 -4.6004 0.4991 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 -2.4416 -3.7066 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 4.9111 -0.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3840 3.6016 -1.9225 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6259 -0.3117 0.3654 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4701 0.3657 1.4790 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5694 -0.6910 1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5259 -0.0427 2.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 -1.4439 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2193 1.5803 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 -1.4847 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5413 -0.1643 3.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5118 -1.4204 -1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8473 -2.5127 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 -1.6321 1.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6292 -0.9759 3.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5257 1.4478 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6022 2.8307 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 -2.1425 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5127 -3.5578 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1773 -2.4652 -2.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2165 2.5675 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 3.9505 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -3.5340 -1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6001 3.8189 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2914 -1.5864 -1.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 -0.2222 -1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 0.6779 -2.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9098 0.1332 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7997 1.9689 -2.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4310 1.4242 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8760 2.3421 -1.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2984 0.4363 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 -0.3193 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 0.3570 4.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 -0.5877 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7197 -2.5532 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5483 -2.2553 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0165 0.4783 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5812 2.9551 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3809 -3.1585 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 2.4586 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8006 4.9192 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1954 -4.3450 -2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2937 -2.1597 -2.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 -0.6065 4.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 -5.2309 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 -1.6321 -4.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6982 5.6909 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 0.3991 -3.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3845 -0.5731 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 2.6797 -3.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2747 1.7001 -0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1226 3.6863 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 18 1 0 0 0 0 2 48 1 0 0 0 0 3 22 1 0 0 0 0 3 49 1 0 0 0 0 4 23 1 0 0 0 0 4 50 1 0 0 0 0 5 27 1 0 0 0 0 5 51 1 0 0 0 0 6 34 1 0 0 0 0 6 56 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 23 1 0 0 0 0 15 38 1 0 0 0 0 16 22 2 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 19 24 1 0 0 0 0 19 41 1 0 0 0 0 20 25 2 0 0 0 0 20 42 1 0 0 0 0 21 28 2 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 31 53 1 0 0 0 0 32 34 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13887317 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 5 16 15 18 17 7 14 6 11 12 9 10 4 1 8 13 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 54 1 -0.36 10 0.08 11 -0.14 12 -0.14 13 0.03 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.53 20 -0.15 21 -0.18 22 0.08 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.18 29 0.03 3 -0.53 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.45 49 0.45 5 -0.53 50 0.45 51 0.45 52 0.15 53 0.15 54 0.15 55 0.15 56 0.45 6 -0.53 7 0.29 8 0.42 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 5 1 7 8 9 10 rings 6 11 15 16 22 23 26 rings 6 12 19 20 24 25 27 rings 6 29 30 31 32 33 34 rings 6 9 10 13 14 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 320 > <PUBCHEM_CONFORMER_ID> 00D3E75500000002 > <PUBCHEM_MMFF94_ENERGY> 107.313 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.925 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 17980223081083078544 11445158 3 17985861209602215271 11578080 2 18042991820711450630 11607047 403 18189892196679987719 12128747 34 17386828626321179584 12156800 1 16108062186996057907 12160290 23 16732706060802739883 12633046 712 17974033677070207011 12788726 201 17398664606679825386 13004483 165 14617662253128056559 133893 2 18130792235168529314 14114206 34 17549014081620031870 14955137 171 13190895326045278746 15163728 17 18262234542459046532 16114785 44 14352339170827398638 17899979 19 18340474592524087074 19319366 153 17271762586447382930 21033648 144 17405711858108168952 21033648 29 15648983397766819357 23419403 2 18191048753699002347 244849 19 18187093818979858891 25019877 29 17193506091955086807 25223398 141 16906308037104970503 26353 1 17771628945251832846 3380486 77 17841140052816887783 376196 1 17755258496761996429 44802255 64 17903917005113761476 46194498 28 18342448236653350351 5080951 261 17408797079372399928 5081480 168 18198351649790969205 550186 7 17605270890360058212 9981440 41 18120068805410107129 > <PUBCHEM_SHAPE_MULTIPOLES> 664.49 7.74 5.67 3.68 1.57 1.38 -1.37 6.69 2.43 -7.59 2.66 3.51 -1.2 3.9 > <PUBCHEM_SHAPE_SELFOVERLAP> 1490.237 > <PUBCHEM_SHAPE_VOLUME> 351.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM024610: epsilon-Viniferin
