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 CHEM023195: [6]-Dehydrogingerdione
131750873 -OEChem-09042102063D 43 43 0 0 0 0 0 0 0999 V2000 1.2603 -0.3630 -1.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 -2.0138 -1.4508 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2439 2.5351 0.5814 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5318 3.1720 -0.8635 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8990 0.0117 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3017 0.1293 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0795 -1.1052 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0858 1.2745 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6658 -1.1881 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7817 -2.2958 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4659 1.4210 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6226 -2.3424 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 -2.8577 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9292 -0.7076 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7191 -2.0854 0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9799 0.2773 0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0771 -0.3878 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1783 1.5819 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3262 1.9017 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2756 0.9169 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0996 2.1255 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9769 -0.1636 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 0.9671 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2216 0.2983 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8426 -0.8142 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0093 -0.9439 1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -2.0701 0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5373 2.2159 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1911 1.0966 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 -3.2562 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7236 -2.1625 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0533 0.5064 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0095 2.2441 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3937 1.6341 1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5433 -3.8490 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4822 -2.4783 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1139 -0.0160 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8254 -1.1450 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1743 1.1522 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3765 3.2058 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5360 3.0087 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3723 1.7900 2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4941 1.3839 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 12 2 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 19 1 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 20 2 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 39 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131750873 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 54 25 10 26 74 41 35 2 49 16 75 21 27 11 6 53 50 43 68 46 77 24 15 32 71 52 33 34 18 14 13 48 45 44 39 58 62 36 40 28 3 70 51 57 67 17 42 5 19 20 64 31 12 72 61 63 66 76 55 47 30 9 56 69 73 4 23 29 60 65 38 59 22 37 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.57 10 0.12 12 0.49 13 -0.14 14 0.03 15 -0.18 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.57 20 -0.15 21 0.28 3 -0.36 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.45 7 0.06 9 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 10 anion 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 4 5 6 7 8 hydrophobe 6 14 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 146 > <PUBCHEM_CONFORMER_ID> 07DA5BD900000001 > <PUBCHEM_MMFF94_ENERGY> 49.7453 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.601 > <PUBCHEM_SHAPE_FINGERPRINT> 100830 39 18410576189641273120 10411042 1 17832990829351695075 10498660 4 18269276772384253140 10675989 125 17399228655992277005 10730089 173 18341615949659303976 10759866 29 18261951856549562826 11135609 187 18265891359700001689 11370993 70 18190176780880334133 11961588 58 18187914059096573333 12035758 1 18190768447718495763 12107183 9 17971743381939291202 12596602 18 17676484004049699530 13402501 40 18271805760797476384 13403585 85 18339924939388279240 13994607 96 18341890800889122470 14251764 30 11599135786845938653 14251764 38 18126004854277532946 14251764 75 18053389794743974785 14739800 52 18337094736344699082 14765038 42 18058185959174705921 14790565 3 17334217828367522673 17492 54 18128514047550284799 18336668 15 18187929555470998732 20101258 96 17907019826036431706 20511986 3 17676753319652390784 20715895 44 17468183454360464685 22956985 138 16529774988631660155 23198884 109 15339125658478300518 23559900 14 18054221025771670746 445580 37 18336278933356403644 526903 126 18195530277579515065 6299153 45 18262231120235275106 9981440 41 18261115140711499299 > <PUBCHEM_SHAPE_MULTIPOLES> 408.69 12.41 3.44 1.03 28.61 0.24 -0.01 7.57 -0.86 -3.06 0.16 -0.4 0.04 0.76 > <PUBCHEM_SHAPE_SELFOVERLAP> 826.558 > <PUBCHEM_SHAPE_VOLUME> 237.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM023195: [6]-Dehydrogingerdione