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 CHEM041544: 4'-Methyldelphinidin 3-rutinoside
101394434 -OEChem-03252320223D 77 81 0 1 0 0 0 0 0999 V2000 0.0849 -1.6035 1.2978 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4647 -1.7237 0.2494 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4834 -2.6384 -0.5987 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0407 -5.1406 0.3494 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 -4.8623 1.7796 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 -0.1306 1.8297 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 -2.1890 1.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8419 -0.4612 0.6955 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0561 1.4262 -1.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6537 -0.2914 -3.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 2.7568 -0.2923 O 0 3 0 0 0 0 0 0 0 0 0 0 -2.6269 2.1529 2.9992 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9715 5.5876 -0.2742 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2799 0.3583 -3.5514 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3852 1.1848 0.6704 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5670 0.4388 -1.9907 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 -2.7698 0.5858 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4033 -3.9999 1.1229 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9174 -3.8012 1.0514 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3287 -2.4595 1.6581 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4693 -0.3795 0.3082 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8805 -1.7872 0.3820 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3601 0.1846 -1.1094 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9444 -0.7899 -2.1328 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4696 -1.3173 1.1157 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8427 -2.8964 0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3275 -2.1830 -1.9465 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9848 -3.2247 -2.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0858 0.9519 1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5677 1.7748 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 1.2976 1.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8575 2.4153 1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8826 1.4247 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3435 3.1045 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0873 2.7983 1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0532 4.1690 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0324 1.4681 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9704 1.0506 -1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7949 3.8646 1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2788 4.5487 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2078 0.7200 -2.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 1.1374 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3574 0.7635 -1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9601 -0.9298 -1.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 -2.6194 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 -4.2003 2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -3.8899 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -2.4983 2.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 0.2982 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1378 -2.2135 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3105 0.3922 -1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0354 -0.8267 -2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6764 -1.1667 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0866 -2.9936 1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2179 -3.7750 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2585 -2.1630 -2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0524 -3.3198 -2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5384 -4.2107 -2.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8724 -2.9696 -3.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2863 -4.9669 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 -4.7994 2.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -2.1327 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8692 -0.7656 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6675 2.0237 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6876 -0.2825 -3.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5045 0.7363 2.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6446 4.6986 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9679 1.7681 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0714 1.0169 -2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7521 4.1630 1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4816 2.5597 3.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 5.7121 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 0.3841 -3.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1329 1.4611 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0329 -1.2566 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9442 -1.0282 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2512 -1.5631 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 25 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 18 1 0 0 0 0 4 60 1 0 0 0 0 5 19 1 0 0 0 0 5 61 1 0 0 0 0 6 25 1 0 0 0 0 6 29 1 0 0 0 0 7 20 1 0 0 0 0 7 62 1 0 0 0 0 8 21 1 0 0 0 0 8 63 1 0 0 0 0 9 23 1 0 0 0 0 9 64 1 0 0 0 0 10 24 1 0 0 0 0 10 65 1 0 0 0 0 11 30 2 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 71 1 0 0 0 0 13 40 1 0 0 0 0 13 72 1 0 0 0 0 14 41 1 0 0 0 0 14 73 1 0 0 0 0 15 42 1 0 0 0 0 15 74 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 25 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 36 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 67 1 0 0 0 0 37 42 1 0 0 0 0 37 68 1 0 0 0 0 38 41 2 0 0 0 0 38 69 1 0 0 0 0 39 40 2 0 0 0 0 39 70 1 0 0 0 0 41 43 1 0 0 0 0 42 43 2 0 0 0 0 44 75 1 0 0 0 0 44 76 1 0 0 0 0 44 77 1 0 0 0 0 M CHG 1 11 1 M END > <PUBCHEM_COMPOUND_CID> 101394434 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 74 40 93 15 17 72 37 70 89 14 68 98 59 66 55 104 58 41 77 63 48 57 56 20 76 100 38 71 73 32 60 78 27 65 8 62 39 97 88 83 54 26 67 52 82 33 53 35 87 21 46 10 47 75 102 43 2 103 84 9 105 25 42 16 51 19 94 13 31 3 91 69 85 29 90 11 95 96 6 44 12 28 34 80 30 92 5 99 81 61 22 86 4 24 7 64 101 45 50 36 49 18 79 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 58 1 -0.56 10 -0.68 11 -0.87 12 -0.53 13 -0.53 14 -0.53 15 -0.53 16 -0.36 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.56 23 0.28 24 0.28 25 0.56 26 0.28 27 0.28 29 0.09 3 -0.56 30 0.85 31 -0.18 32 0.03 33 0.09 34 0.92 35 0.08 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 0.08 41 0.08 42 0.08 43 0.08 44 0.28 5 -0.68 6 -0.36 60 0.4 61 0.4 62 0.4 63 0.4 64 0.4 65 0.4 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.68 70 0.15 71 0.45 72 0.45 73 0.45 74 0.45 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 26 1 1 acceptor 1 10 acceptor 1 10 donor 1 12 donor 1 13 donor 1 14 donor 1 15 donor 1 16 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 17 18 19 20 25 rings 6 11 29 30 31 32 34 rings 6 3 21 22 23 24 27 rings 6 32 34 35 36 39 40 rings 6 33 37 38 41 42 43 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 44 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <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> 36 > <PUBCHEM_CONFORMER_ID> 060B280200000001 > <PUBCHEM_MMFF94_ENERGY> 145.4907 > <PUBCHEM_FEATURE_SELFOVERLAP> 132.118 > <PUBCHEM_SHAPE_FINGERPRINT> 10190108 129 18265357086989489377 10190206 1 18335714853515372900 10653451 467 17334474490484890409 10675989 125 18263641943423646352 11285246 1 18270132330028125557 11421498 54 18408882945026664891 11513181 2 18200313208610541070 11578080 2 14129064690691891432 12156800 1 17415542243198845294 12788726 201 18341896251640879897 13111901 51 18263636269381724384 13636023 20 17985247815146606387 13782708 43 17560813126002522860 140371 6 17692265448535327808 14114206 34 18412257363888518989 17627616 140 18192160286787180936 19311894 1 18196381530965004339 20764821 26 18264745737154954071 21458453 9 9439123105221549494 23536364 44 18338241569315525679 513532 50 17700394052036189442 563151 248 17343260439167618561 6608658 132 18341887524172427727 > <PUBCHEM_SHAPE_MULTIPOLES> 811.59 13.12 6.82 2.83 7.86 0.29 -1.8 -2.21 -11.01 -4.96 2.76 -0.19 -0.81 -3.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 1757.905 > <PUBCHEM_SHAPE_VOLUME> 438.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM041544: 4'-Methyldelphinidin 3-rutinoside
