Toggle navigation
Browse
Foods
Compounds
Nutrients
Pathways
Search
ChemQuery Structure Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
Reports
Examples
About
About the FooDB
Other Databases
Database Schema
Foodb API
FAIR Compliance
Wishart Research Group
TMIC Wishart Node
Contact Us
foods
compounds
nutrients
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 FDB023812 (Mesterolone)
15020 -OEChem-09032121123D 54 57 0 1 0 0 0 0 0999 V2000 -5.3012 1.1494 0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5793 -0.1897 0.6163 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0766 0.3843 0.1509 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7816 -0.8782 -0.1932 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5572 0.2735 -0.3875 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1738 -0.7017 0.4242 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9083 0.5431 -0.1110 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1665 -1.0613 0.1640 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6490 1.6974 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 1.7830 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1057 -2.1596 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 -1.8165 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2440 0.3875 0.6415 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4667 1.4741 0.0905 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3258 -2.2928 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5492 -1.1209 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5478 0.2786 -1.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -1.2753 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1512 0.5429 -1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 1.2817 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 -0.0694 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4085 1.7698 1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 0.4002 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8886 -0.9712 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0241 -0.5764 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 -1.0000 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 1.8068 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1023 2.5646 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0572 1.8835 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5706 2.6946 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 -3.0381 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0995 -2.1719 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 -2.6387 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1964 -2.2355 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1297 0.6779 1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 2.3880 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7731 -3.1903 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3231 -2.4558 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2781 -1.3509 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9785 -1.4722 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 0.0776 -2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8747 -0.4712 -2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 1.2526 -2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7334 -1.4751 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0361 -2.1409 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 0.4904 -2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7739 -0.2967 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6651 1.4610 -1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5663 2.0604 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0629 1.3666 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0662 2.6107 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4045 2.0595 1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7284 0.9169 2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1102 0.9238 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 54 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 20 1 0 0 0 0 14 22 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 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 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15020 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.68 13 0.28 18 0.06 2 -0.57 20 0.06 21 0.45 54 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 6 7 12 13 16 rings 6 3 4 5 8 11 15 rings 6 3 4 6 7 9 10 rings 6 5 8 14 18 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 00003AAC00000001 > <PUBCHEM_MMFF94_ENERGY> 79.7942 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.611 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18342168973109945505 10646746 165 18410576180122488460 10967382 1 18410295783029640234 11089746 13 17846774096948213025 11132069 177 18260270767684301871 11595378 159 16009019545571103325 12011746 2 18412267220827452254 12236239 1 12901554529085483351 12403259 226 18411133653950675712 12403259 415 18409725188050568108 12403260 363 18339076094113879764 12403814 3 17603587439653058509 12507557 5 18202281424486067856 12633257 1 18341886403270002512 13134695 92 17632290151893934048 13140716 1 18339078319134052522 13224815 77 18334857229549184423 13675066 3 18186808001812089691 14178342 30 18335991887074010017 14223421 5 18337955584454297311 14341114 176 18411143511016385354 14787075 74 18337110184498283626 14790565 3 17615135816149032524 14866123 147 16759738348408213818 15196674 1 18409451413875989451 15209289 33 18412546521949415282 15295992 7 18059010717364764552 15536298 74 18413112740352044646 15788980 27 17240482515766334813 16945 1 18191865617560322894 17349148 13 18040152941601758126 1813 80 16950281793814411414 18186145 218 18410009935686421767 19591789 44 18339080509361917802 19784866 9 18409450262898769826 200 152 18060414716535806973 21033648 29 18261938700484804260 21267235 1 18336838549333950042 21279426 13 18267023843537761214 21421861 104 17969501494113293266 22854114 111 18408608066998525007 23402539 116 18343297084893167245 23493267 7 17676196966351926793 23557571 272 18342183309995875879 23559900 14 18410856572973311732 26918003 58 18410011031098442857 2748010 2 18409451426871849567 296302 2 15985385590292133246 335352 9 18410294683444088366 34934 24 18410571748159448043 350125 39 18409732867911022756 351380 180 18343581849909823928 3545911 37 18408043992122257791 4214541 1 18408605863949295033 5104073 3 18409450318643473112 59755656 215 18336268946449891606 633830 44 18131066073466592764 69090 78 18341893017124219974 7364860 26 18270403767687591670 9709674 26 18410582772734296687 > <PUBCHEM_SHAPE_MULTIPOLES> 441.01 9.55 2.17 1.12 0.6 0.46 -0.32 -0.67 1.29 -0.02 0.29 -0.11 -0.31 0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 935.957 > <PUBCHEM_SHAPE_VOLUME> 244.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB023812 (Mesterolone)
