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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB024062 (17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione)
65554 -OEChem-09032121243D 56 59 0 1 0 0 0 0 0999 V2000 -3.0710 0.2607 -1.9504 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4743 -2.4969 0.7645 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0946 0.2578 0.8084 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9122 -0.3846 -1.8575 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9907 -1.9717 -0.3938 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 1.2066 -0.2126 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4537 1.1062 0.4665 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8725 0.0518 0.1788 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1271 -0.2377 0.0741 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5450 -0.4215 0.7285 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1565 0.5193 -0.5518 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4357 0.8489 0.4732 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7550 2.4606 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3552 2.2799 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 -1.2557 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1967 2.0429 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7146 2.1770 0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 -1.4213 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2353 -1.6846 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1196 -0.0518 1.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0596 0.8229 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 -0.6161 2.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7358 -1.5275 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4131 -0.1741 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9886 -0.3670 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7867 -1.4243 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7395 1.1641 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3122 1.1478 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2827 -0.2091 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2772 0.8230 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4258 3.2995 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6941 2.7822 1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 3.2291 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4798 2.3145 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1517 -1.2858 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 -2.1166 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8561 2.3366 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5324 2.5839 -1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 3.0181 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5803 2.2984 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7847 -1.9130 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0626 -2.5669 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8042 -0.8774 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2016 -0.2552 2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5567 0.8595 2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6543 1.7280 -1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3029 0.7519 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8545 -1.4997 2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4342 -0.7507 2.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9786 0.2416 2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -2.4383 -0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2635 -1.3497 0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7725 0.7627 -2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0048 -2.1768 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9410 -1.2055 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6999 -1.3312 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 53 1 0 0 0 0 2 18 2 0 0 0 0 3 24 2 0 0 0 0 4 25 2 0 0 0 0 5 26 1 0 0 0 0 5 56 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 11 16 1 0 0 0 0 11 24 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 19 23 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 65554 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 5 4 6 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.68 11 0.34 15 0.06 18 0.45 2 -0.57 21 0.06 23 0.06 24 0.45 25 0.45 26 0.34 3 -0.57 4 -0.57 5 -0.68 53 0.4 56 0.4 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 5 6 8 11 13 16 rings 6 10 12 19 21 23 25 rings 6 6 7 8 9 15 18 rings 6 7 9 10 12 14 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 27 > <PUBCHEM_CONFORMER_ID> 0001001200000001 > <PUBCHEM_MMFF94_ENERGY> 85.1619 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.939 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17967534588191462321 10498660 4 18187078417253606420 11405975 8 13470401201657455279 11578080 2 16412931928230878274 11796584 16 15339121234345507740 11961588 58 17313108604961201444 12011746 2 18260834799415593869 12236239 1 17775570866404977761 12403259 226 18411409588240492833 12403259 415 18333725814904827613 12553582 1 18340195332537275117 12916754 54 18343580750683227761 13140716 1 18265884933731731139 13224815 77 18335692836816616233 13533116 47 17846217833668002049 13583140 156 15502386641953873416 13862211 1 18410007732505706154 13944108 23 15953552190491352573 14787075 74 18186802487169365123 14790565 3 18337401434900161945 15142383 8 15123520167907473363 15163728 17 16082475667176310381 15196674 1 18411132519915759769 15375358 24 8358254860608076057 16752209 62 18338229367456090088 16945 1 18338218385134822521 17349148 13 18040433274317569675 1813 80 17846227618231282124 18186145 218 18340759407745682816 18608769 82 18190187960590762282 19591789 44 18410852140229380763 19862831 5 18411418384765706840 200 152 17917991685086434321 20028762 73 18201430415561839263 20645477 70 18410288155516129016 20775438 99 17552888004286392679 21267235 1 18340773727968546439 21857420 4 15617160447414649902 221357 26 18412825785028621980 22393880 68 18336819814676010141 22950370 63 18342741814610374237 23522609 53 18124629489443241993 23559900 14 18343013423889346752 2637199 183 18334299747342436074 296302 2 14201119002789099280 350125 39 18338521841928733985 4280585 95 17331120499537606974 46194498 28 18131638902477661708 465052 167 18202286939208362119 474 4 16733562597466228428 5104073 3 18271799103767077137 59755656 215 18408884027738582663 633830 44 18271796934755863853 9709674 26 18337668719209383593 > <PUBCHEM_SHAPE_MULTIPOLES> 505.72 11.23 2.37 1.38 1.89 0.47 -0.17 -3.85 3.98 0.35 -0.11 -0.71 -0.18 -0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 1086.96 > <PUBCHEM_SHAPE_VOLUME> 276.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB024062 (17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione)