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 CHEM019986: Flugestone
3034658 -OEChem-10091914353D 55 58 0 1 0 0 0 0 0999 V2000 -0.9295 -0.0425 -1.4247 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4126 -0.2375 -1.9473 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 2.2064 1.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 1.7780 -0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1480 -0.1204 -1.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1962 0.2305 0.1377 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3279 -1.0338 -0.0464 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0714 -0.9113 0.5760 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8212 0.2900 -0.0822 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5101 -0.2646 -0.5262 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4738 1.3929 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3089 0.4396 0.4385 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0243 1.5982 -0.0758 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2443 -2.1627 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 -1.7282 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8619 -2.2134 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 0.5781 1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0173 -0.9183 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2824 -2.1056 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0380 1.4944 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4065 0.8784 1.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7177 0.5696 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5526 1.4494 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2397 -1.0896 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0571 0.0665 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0418 -0.1441 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 -1.1973 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 -0.7487 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 1.2020 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 2.3201 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4411 2.3174 -0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9644 -3.1265 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 -2.2736 1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -1.8545 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9892 -2.3819 -0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 -3.0440 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 -2.4707 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1597 -0.1210 2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8931 1.5803 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5583 0.5666 2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2559 -2.0137 1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8105 -3.0429 0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7854 1.3328 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6951 2.5066 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4148 0.7174 2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7177 0.3248 2.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 1.9451 2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 0.6889 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9935 2.1533 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8888 1.7273 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 3.0396 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7030 -2.0681 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1831 -0.6369 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1148 -0.8636 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8428 0.5897 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 48 1 0 0 0 0 3 13 1 0 0 0 0 3 51 1 0 0 0 0 4 22 2 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3034658 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 6 7 1 5 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.34 10 0.34 12 0.14 13 0.28 18 -0.28 19 0.14 2 -0.68 22 0.45 23 0.06 24 -0.14 25 0.49 26 0.06 3 -0.68 4 -0.57 48 0.4 5 -0.57 51 0.4 52 0.15 9 0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 5 6 7 10 14 15 rings 6 12 18 20 23 24 25 rings 6 6 7 8 9 11 13 rings 6 8 9 12 16 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 10 > <PUBCHEM_CONFORMER_ID> 002E4E2200000002 > <PUBCHEM_MMFF94_ENERGY> 91.8931 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.84 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17917712409133038034 10498660 4 18409171004256954976 10863032 1 18410296878188285154 10906281 52 18271262551009404961 11112241 14 16985730202943909504 11315181 36 18130793373593111232 11370993 70 18334295387476000242 12011746 2 18411417319244428975 12236239 1 18060700563330425476 12403259 415 18410283719110434905 12403814 3 17167860867810063823 12788726 201 18130225930655824209 13140716 1 18120108417956548008 13224815 77 18343305851153572218 13533116 47 18200871781907696411 14787075 74 18413105069640550897 14790565 3 17907303148460937881 15196674 1 18408323259132636291 15238133 3 14273453639445312591 15375358 24 18409451396944098514 15788980 27 16298387976471234632 1601671 61 18187364328662196660 16752209 62 18262235517337468657 16945 1 18187659027837884875 17349148 13 18202003205511155569 1813 80 13973963220779885859 18608769 82 18261678190166436955 18681886 176 18337106873737822960 19862831 5 18410294700940552755 200 152 17989485221591520447 20511986 3 18188755206634530934 20645477 70 18201439130155354206 21029758 11 18342738533287177721 21033648 29 17346021316922788105 21267235 1 18409458002377258330 21279426 13 18265331712174601759 21285901 2 17895186646032970311 221357 26 18341323436542971637 23402539 116 18410571786713758270 23559900 14 18339073916692581169 2871803 45 18410576167490755190 296302 2 17022624173816279171 3004659 81 18187363178149401610 335352 9 18335139791764674438 34797466 226 17989494038632040765 34934 24 18334853939646732546 350125 39 18335991969010295449 3545911 37 18334859419787397983 3633792 109 18336821971081596743 465052 167 11167938095334767149 474 4 17168153346857080854 484989 97 18193274316259842935 5104073 3 18261395515970366818 5283173 99 18336823096115796893 59755656 215 18334580097439090142 9709674 26 18410018727500839942 > <PUBCHEM_SHAPE_MULTIPOLES> 504.32 11.04 2.12 1.23 0.18 0.45 -0.18 -0.99 3.08 -0.05 -0.37 -0.16 -0.22 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 1095.277 > <PUBCHEM_SHAPE_VOLUME> 276.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM019986: Flugestone
