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 CHEM020189: Mestanolone
10633 -OEChem-10091914423D 54 57 0 1 0 0 0 0 0999 V2000 -5.0473 -0.9425 0.2873 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8290 -0.0292 -0.9684 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8513 0.7530 -0.2520 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4207 0.8273 0.2998 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6124 -0.5100 0.2059 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3713 -0.4316 -0.1798 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8693 -0.4071 0.3075 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0220 -0.2316 -0.4027 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8521 -1.7345 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3845 -1.7490 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5059 0.9311 -0.1918 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8166 1.8883 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2803 2.1212 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2151 1.2900 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 2.1650 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 -1.5687 -0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 -0.6343 1.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.5532 1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9971 1.0479 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1818 -0.5668 -1.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1739 -1.5135 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7455 -0.1518 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7560 0.7337 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4646 0.8407 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 -0.3742 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -1.7381 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3478 -2.6615 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3494 -1.9659 1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1098 -2.5902 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4318 0.9320 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6464 2.7634 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7166 2.2137 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2387 2.9915 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2306 2.2198 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8597 1.4897 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6899 1.7745 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 3.0740 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 2.2492 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5103 -1.5466 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -2.5397 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2447 -1.5654 2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7648 -0.6504 2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3051 0.1876 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 -1.5372 2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9754 -0.4573 2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3576 0.1976 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 1.1297 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4104 1.9457 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4460 -0.0626 -2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1066 -1.6472 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1794 -0.2803 -2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6785 -2.2593 -0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 -1.7480 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9064 -0.6275 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 54 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 21 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10633 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.68 19 0.06 2 -0.57 21 0.06 22 0.45 54 0.4 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 3 5 8 12 14 rings 6 3 4 5 6 9 10 rings 6 4 6 7 11 13 15 rings 6 7 11 16 19 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0000298900000001 > <PUBCHEM_MMFF94_ENERGY> 82.7193 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.61 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17676485068616045625 10967382 1 18411135857089199672 12011746 2 18407755937139696389 12236239 1 17821729421085131582 12403259 226 18341043116627919169 12403259 415 18272926124834521737 12553582 1 18411408527361848033 12788726 201 18196651791697807000 13140716 1 17978225298567380609 13221675 6 18335419088517531168 13224815 77 18040432191869734073 13288520 33 18272374165343415773 13583140 156 16805324417969393937 13862211 1 18412258428860845478 14790565 3 17547579175532296240 15099037 51 18410573972287706895 15196674 1 18410856529580325748 15209294 21 11819267815889100583 15375358 24 18408884044707266658 15536298 74 18343016722608671016 15788980 27 18131632279210511052 15848702 151 17917720058548939422 1601671 61 18410293580033320252 16752209 62 18338224986267571289 16945 1 18267307706004533273 17349148 13 17988921180157405847 17357779 13 18335409167122342605 17804303 29 18413109467676733253 18186145 218 17894623739050131757 19862831 5 18259983777605586318 200 152 18202845452375949313 20645477 70 18335979878039391300 20775438 99 16907172356582450815 20871999 31 18408603634650258900 21029758 11 18342454837474914177 21033648 29 18041265643506993877 21267235 1 18411428322892677470 221357 26 18411978061874921013 221490 88 18264495159566023754 22393880 68 18334844026935787309 23402539 116 18343299241230578380 23493267 7 18040155114828804210 23559900 14 18272079543656889680 2871803 45 18334575720566104820 296302 2 15213018245555313560 3004659 81 18260833636492761334 335352 9 18267584615467983837 34934 24 18409725179977137026 350125 39 18411422783097340473 4214541 1 18411982438182851397 4280585 95 17407407932108739166 4340502 62 16154000057713750560 474 4 17386013926849016980 4921388 177 16226342494172555857 5104073 3 18411136909382665824 633830 44 18334852784442772911 7364860 26 18270959171583914560 9709674 26 18337107985743871555 9981440 41 17254277238153005840 > <PUBCHEM_SHAPE_MULTIPOLES> 441.01 10.09 2.05 1.16 3.07 0.52 0.21 -1.07 -2.48 0.06 -0.01 -0.54 -0.29 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 938.334 > <PUBCHEM_SHAPE_VOLUME> 244.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM020189: Mestanolone
