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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB022088 (5a-Cholestane-3a,7a,12a,25-tetrol)
53477702 -OEChem-03232312453D 79 82 0 1 0 0 0 0 0999 V2000 -0.0405 1.2725 1.8251 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8664 -2.6290 0.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3781 -1.2439 2.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2208 -0.4895 1.9618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 1.0429 -0.5875 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1136 -0.3927 -0.6210 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6196 -0.4322 -0.9235 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3751 0.3935 0.1736 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9357 0.3904 -0.0611 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9585 0.6901 -0.3550 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2386 1.8275 0.5402 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7697 1.8151 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4012 -1.0993 -0.1189 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8317 -1.1420 -1.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 -1.8706 -1.0351 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2081 -0.5020 -1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6869 -1.8906 -1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6712 1.0651 1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 1.8166 -1.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9580 1.8219 -0.5452 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9296 -1.2481 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2997 1.1617 -1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1973 0.9166 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6453 -0.5353 0.9249 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3806 1.3118 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9358 2.7708 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 0.3674 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3665 -0.1246 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0419 -1.1391 0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4356 -1.5421 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1826 -2.3830 0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 -0.8474 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 0.0344 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2041 -0.1247 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0726 0.2948 0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 2.8703 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 2.2831 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0259 2.4455 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1159 -1.5671 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8473 -2.2160 -1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5381 -1.0171 -2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6944 -2.3806 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6166 -0.1975 -2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8797 -1.2500 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0397 -2.9296 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9454 -1.4917 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4396 2.1359 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3098 0.6342 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6134 2.8578 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 1.3760 -2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7536 1.8596 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 2.4230 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2901 -0.8655 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1823 -2.3157 -0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 0.7966 -2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3635 1.0920 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 2.2295 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5972 1.5114 0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6159 1.3395 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7277 -0.5767 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 1.8364 2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0434 2.1829 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4077 0.8336 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 -3.5365 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0561 3.4149 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8015 3.4425 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9679 2.2302 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0769 0.9003 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3304 -0.4841 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8630 -0.7973 2.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2849 -0.5751 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0192 0.7530 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9290 -2.2075 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3901 -2.0498 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0813 -0.6622 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9120 -2.8671 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7186 -3.1145 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2685 -2.1466 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6251 -1.1276 2.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 61 1 0 0 0 0 2 15 1 0 0 0 0 2 64 1 0 0 0 0 3 24 1 0 0 0 0 3 70 1 0 0 0 0 4 29 1 0 0 0 0 4 79 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 52 1 0 0 0 0 21 24 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 27 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 28 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 29 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53477702 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 19 13 27 5 16 20 24 12 21 7 15 22 11 23 8 9 25 1 10 17 3 26 18 14 4 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.68 11 0.28 15 0.28 2 -0.68 24 0.28 29 0.28 3 -0.68 4 -0.68 61 0.4 64 0.4 70 0.4 79 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 3 29 30 31 hydrophobe 4 20 25 27 28 hydrophobe 5 5 6 10 14 16 rings 6 5 6 7 8 11 12 rings 6 7 8 9 13 15 17 rings 6 9 13 18 21 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0330014600000002 > <PUBCHEM_MMFF94_ENERGY> 112.0533 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.213 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18342172297715196024 10693767 8 13335000695741805904 10763959 59 9655566422597680458 11456790 92 16988555759355316762 11646440 116 17704069594895893776 11963148 33 18187639206622914827 12035758 1 17917704712451299400 12166972 35 16732986435486770117 13073987 5 18059857203568215017 13685833 64 18410293618598212177 13782708 43 17967532346139451139 13811026 1 18409727349283755287 14028597 1 16917356909299038243 14251757 52 13470684862772760250 14251764 18 17060053774735266837 14461889 52 18411698772846848339 14849402 71 17059767953062295025 15131766 46 12174460740039208762 15183329 4 10665221558400626175 15188451 53 17822009813592881735 15347590 135 18201998819927794563 15510800 12 17894927243294432331 18335252 114 11314023595589698299 18335252 98 18410013247691717262 18608769 82 18341611555106231743 190975 80 18343580767857841531 20105231 36 17774730783866559694 21130935 74 18264483988994812850 21267235 1 18201725016247795302 21424621 283 12967136012473337469 21521239 73 13334735738755101499 21521721 280 17917144004987953672 21623969 137 18272090491522959983 21781051 124 18411711980483336942 22149856 69 18058745627883453817 23559900 14 17270320873542923694 23576562 1 8790299141675564371 249057 3 11025800894486385761 2747138 104 18343871004172015433 3178227 256 18202282532471663473 3383291 50 18409729569307990323 4073 2 18338517435450459313 4093350 32 15410901747448302100 4340502 62 18342457036809250302 439807 62 18186239537653533803 465052 167 18186237338144994516 5104073 3 18129384791607366209 59682541 35 18343016730887090274 6081469 158 18040711494637556591 6086070 43 16199568214344341633 6328613 192 11455886983720032827 6376802 90 17972028142450036133 > <PUBCHEM_SHAPE_MULTIPOLES> 614.49 19.43 2.5 1.58 21.39 0.03 0.15 9.64 9.29 0.93 0.06 -0.47 0 1.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 1274.46 > <PUBCHEM_SHAPE_VOLUME> 348.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022088 (5a-Cholestane-3a,7a,12a,25-tetrol)