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 FDB022094 (5a-Tetrahydrocortisol)
92748 -OEChem-09232116253D 60 63 0 1 0 0 0 0 0999 V2000 -0.1207 1.9380 1.4210 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -0.3133 -1.9163 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4235 0.3510 -1.9352 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3988 -0.4270 0.4653 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8472 2.1021 -0.5362 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0709 0.2519 -0.1209 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4237 -1.0717 0.4094 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9859 -1.2036 -0.1867 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9238 -0.0320 0.1798 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5695 0.4053 0.3575 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3373 -0.8641 -0.1414 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1517 1.4955 0.0724 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3011 1.2571 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2265 -0.5251 -0.5083 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2764 -2.3008 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 -2.4406 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7439 -2.1528 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2582 -2.0432 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2248 1.6468 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8567 -0.7935 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 0.1062 1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6821 0.5551 1.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7384 1.7349 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4705 0.4666 -0.5132 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4726 0.1822 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5197 1.6749 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1226 0.1303 -1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 -1.0374 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8559 -1.2159 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2033 -0.9226 -1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 2.3257 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2936 1.2165 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8979 2.1288 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8709 -3.1944 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 -2.4836 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4897 -3.3193 -0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 -2.6898 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2963 -3.0210 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8464 -2.1756 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9150 -2.3177 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5854 -2.6128 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0330 1.6265 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7689 2.5702 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3241 -1.6787 -0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0822 -0.8347 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7567 -0.7188 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7012 1.0305 1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 0.1271 2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0740 -0.1724 2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3795 1.5507 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7082 0.4277 2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9440 1.9371 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1212 2.5907 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5263 0.5420 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7246 2.6959 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9338 -0.7751 -2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1321 2.2008 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9395 1.9542 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9334 -0.4389 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 1.6917 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 55 1 0 0 0 0 2 14 1 0 0 0 0 2 56 1 0 0 0 0 3 24 1 0 0 0 0 3 59 1 0 0 0 0 4 25 2 0 0 0 0 5 26 1 0 0 0 0 5 60 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 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 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 92748 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 12 0.28 14 0.34 2 -0.68 24 0.28 25 0.45 26 0.34 3 -0.68 4 -0.57 5 -0.68 55 0.4 56 0.4 59 0.4 60 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 5 8 9 14 16 18 rings 6 10 11 19 20 23 24 rings 6 6 7 10 11 15 17 rings 6 6 7 8 9 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 00016A4C00000001 > <PUBCHEM_MMFF94_ENERGY> 93.6376 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.065 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17489587874239210490 10411042 1 17328589930249585674 10498660 4 18410581681928063412 10906281 52 18130523963168894465 11961588 58 18187072975635173385 12011746 2 18272086093391929279 12236239 1 17676203585102232162 12403814 3 17603585222869691583 12788726 201 17703231689599731281 13140716 1 18267031724322513184 13224815 77 18272093772751289130 14528608 73 18412827997221648596 14787075 74 18343581858378549720 14790565 3 18410296903984787297 15196674 1 18410294687850052427 15238133 3 15068622634785851823 15375358 24 18410014325222301234 15788980 27 16660364779103905246 1601671 61 18407758131577821109 16752209 62 18264768766505669449 16945 1 18336276677359005530 17349148 13 18131069303793260411 17980427 23 17386572513173584324 18608769 82 18335986480269477235 19862831 5 18341612594883845751 200 152 17846775196586057915 20511986 3 18115012095810211454 20715895 44 18117554033528856437 21267235 1 18411147917442315050 21421861 104 17750504088614500178 21857420 4 12703887248752698005 23227448 37 18336267945785347605 23402539 116 18343014480334873870 23558518 356 17697331615551936153 23559900 14 18342176605931845322 296302 2 18040716961228798595 3004659 81 18262237707939860838 3298306 158 17626663061657870760 335352 9 18409167693544240254 34797466 226 17775015629991605436 34934 24 18408884048838852946 350125 39 18339085994746720339 4340502 62 16732988608856019403 465052 167 10015578436800997189 474 4 17458635565993586628 5104073 3 18261117339607725667 5283173 99 18336824199985682437 542803 24 17775288253093160937 59755656 215 18337958879428144662 9709674 26 18269845232976478878 > <PUBCHEM_SHAPE_MULTIPOLES> 505.72 11.62 2.37 1.22 0.19 0.52 -0.12 -3.73 2.93 0.57 -0.04 -0.35 -0.23 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 1076.75 > <PUBCHEM_SHAPE_VOLUME> 276.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB022094 (5a-Tetrahydrocortisol)
