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 CHEM024187: Natsudaidain
3084605 -OEChem-09042102413D 52 54 0 0 0 0 0 0 0999 V2000 -0.1479 -0.4613 -0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 2.1762 0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 -2.7141 0.0474 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3469 -0.1263 0.2487 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0819 -2.5729 0.2635 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1806 3.0896 -0.4148 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5485 3.2414 -0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2588 -0.0886 1.7464 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4030 -0.4759 -0.7568 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8512 0.9088 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 -0.3278 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2421 0.9845 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9597 -1.4998 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 0.6838 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0388 2.1285 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 -0.1888 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 -1.4287 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 1.9398 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3536 0.3809 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1403 0.2874 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9286 0.1859 -1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5010 -0.0007 0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0752 -0.1955 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2890 -0.1023 -1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1159 2.8024 1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9422 -3.2286 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0937 -0.1573 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 -3.5128 -0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5952 0.1237 2.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7792 -1.8515 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6402 0.4475 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3284 0.2549 -2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7298 -0.2520 -2.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1195 2.8487 -0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4271 3.8355 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9137 2.2863 1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2034 2.8098 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8116 -3.3633 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 -4.2023 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2164 -2.5622 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1563 -0.0969 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8356 0.6970 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9153 -1.0921 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7106 -3.0383 -1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 -4.2976 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9664 -3.9804 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1981 1.1416 3.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8307 -0.6386 3.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3475 0.0161 3.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3244 -2.3851 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8668 -1.9107 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4848 -2.3185 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 25 1 0 0 0 0 3 13 1 0 0 0 0 3 26 1 0 0 0 0 4 16 1 0 0 0 0 4 27 1 0 0 0 0 5 17 1 0 0 0 0 5 28 1 0 0 0 0 6 18 1 0 0 0 0 6 34 1 0 0 0 0 7 15 2 0 0 0 0 8 22 1 0 0 0 0 8 29 1 0 0 0 0 9 23 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 31 1 0 0 0 0 21 24 2 0 0 0 0 21 32 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 33 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3084605 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 7 14 17 15 1 12 9 6 18 5 16 8 13 10 3 11 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.16 10 0.09 11 0.08 12 0.08 13 0.08 14 0.05 15 0.47 16 0.08 17 0.08 18 0.09 19 0.03 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.28 31 0.15 32 0.15 33 0.15 34 0.45 4 -0.36 5 -0.36 6 -0.53 7 -0.57 8 -0.36 9 -0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 10 11 14 15 18 rings 6 10 11 12 13 16 17 rings 6 19 20 21 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 002F113D00000007 > <PUBCHEM_MMFF94_ENERGY> 153.3731 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.969 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18195804064728893790 10622 236 17915149465374064351 10673678 19 17241628271913779324 11421498 54 17560806502319239003 11796584 16 16370443367148943889 11963148 33 18335974346254350782 12107183 9 17912654505907183521 12236239 1 17846217800073057117 12422481 6 17630052555178231783 12553582 1 18411692175755599428 12596602 18 17774723164551838665 13140716 1 18194399129149082568 13402501 40 17967819366309487347 13533116 47 18272645775444905107 13540713 4 18193256534678389500 13544653 18 18261958453344834189 13692114 37 18198047274328710930 13782708 43 17530968008090199563 13862211 1 18409162204058785086 13911987 19 18041574614695125996 14739800 52 16558170726837486568 14790565 3 17903929099167258028 14849402 71 17774435114170940672 15361156 5 18040438772414195213 17492 89 18123464986902761686 17844677 252 18411138026475504517 1813 80 18271537398487906453 20028762 73 18272649073616435110 20511986 3 17917702527067761689 20645477 70 18261664935321848045 21033648 29 17967800665805739085 21133410 230 14671788767138488227 21197605 99 18194401323550881635 21267235 1 18413671309781507868 21623969 137 18260271862431685075 21641784 216 17969236563926087836 23522609 53 18056791821449397896 23557571 272 17168135707379015061 23559900 14 16515687779763370253 23569943 247 17913783721413552518 314194 84 18409735040673688851 335352 9 18409730695253176630 345986 75 17916861318545590200 34797466 226 16805327703682659805 3633792 109 18341039771480840015 3737641 26 18269000778018278198 4073 2 18187364389662235203 46194498 28 17603861256471303765 508706 21 17241051015334909755 5104073 3 18194678168984650152 59755656 215 18334576837247409734 70251023 43 18268426832827363714 7970288 3 18267861684115113327 > <PUBCHEM_SHAPE_MULTIPOLES> 564.56 14.11 3.41 1.5 11.64 0.67 0.85 4.38 -0.54 -4.77 0.25 2.52 0.08 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 1225.489 > <PUBCHEM_SHAPE_VOLUME> 309.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM024187: Natsudaidain
