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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM036230: 17alpha,20alpha-Dihydroxycholesterol
53477898 -OEChem-03232314543D 76 79 0 1 0 0 0 0 0999 V2000 -1.7845 -1.4095 1.9166 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4169 -0.6604 -1.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8967 1.3549 0.1953 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 -0.4648 -0.0366 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4481 -1.5318 0.1195 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8139 -1.0781 -0.4095 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8799 -1.2726 0.4920 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2540 0.2211 0.3255 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2349 0.7523 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -2.7922 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6418 0.7509 -0.2163 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1351 1.2975 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6806 -2.6758 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2527 -0.6798 0.1896 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8668 -2.1793 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8867 -0.0268 -1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6415 -0.4031 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2074 1.7766 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 -1.6961 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4827 1.4397 -1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3943 0.7761 0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0965 -0.0355 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6624 2.1754 0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3578 -1.5846 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5684 0.9496 0.5098 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8312 1.2520 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6387 1.2369 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0872 1.7496 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7867 1.8301 -1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9205 0.9275 0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 -1.7349 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 -0.8852 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 -0.0695 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 1.5774 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 0.4948 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0354 -2.8385 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 -3.7018 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4183 2.0983 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0199 1.7698 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2519 -2.8272 -1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 -3.4702 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7685 -2.6340 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -2.9774 -0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 -0.8376 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0426 0.3136 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5599 0.8299 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 2.6889 0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1396 1.3569 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0313 -2.4703 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 2.3632 -1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 0.7871 -2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 1.7243 -2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8765 -0.5473 2.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9377 1.4831 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8982 0.9137 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7441 -0.9216 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2486 0.3918 -1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0006 2.8453 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7548 2.7584 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3603 -1.3304 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2271 -2.6207 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3697 -1.5907 1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5927 0.4543 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6325 0.2324 -1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7998 2.2793 1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3092 0.6496 1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1182 1.8737 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6894 0.2448 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1835 1.9785 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0418 2.7741 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7896 2.2581 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2208 2.4633 -2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8841 0.8374 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9374 -0.1297 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9553 1.2859 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5288 1.0010 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 53 1 0 0 0 0 2 14 1 0 0 0 0 2 64 1 0 0 0 0 3 25 1 0 0 0 0 3 69 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 21 1 0 0 0 0 14 24 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 22 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 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 26 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 25 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 25 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 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53477898 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 26 4 37 25 38 48 28 46 50 2 10 44 33 47 36 11 7 5 16 20 22 6 31 19 30 1 23 24 43 52 14 3 51 17 35 9 15 18 40 45 13 32 12 21 8 55 39 49 56 27 41 29 42 53 54 34 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 11 0.14 14 0.28 15 0.14 17 -0.28 19 -0.29 2 -0.68 22 0.14 25 0.28 3 -0.68 49 0.15 53 0.4 64 0.4 69 0.4 7 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 3 28 29 30 hydrophobe 4 21 26 27 28 hydrophobe 5 4 5 7 10 13 rings 6 11 17 18 22 23 25 rings 6 4 5 6 8 9 12 rings 6 6 8 11 15 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0330020A0000001A > <PUBCHEM_MMFF94_ENERGY> 111.8804 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.013 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18113338605059031345 10006869 2 18042391440144392205 10835480 77 18271805757072546072 11578080 2 16843859040574161296 12236239 1 17346888866220715050 12633257 1 16950563341641989898 12788726 201 17203057296325692480 12838862 33 18343006797266408232 14117953 113 18410860954267527564 14394314 77 18129672885631022833 14790565 3 18270970041750066696 15142383 8 17967531259977137276 15183329 4 17489583442624374933 15196674 1 18341898506435335146 15238133 3 17894920654434382380 15510800 12 11311767419241470221 15840311 113 18339930307918149005 15849732 13 18186804673639976373 18335252 114 18342452599870578852 18608769 82 18340491162344417035 20105231 36 12468632808265734160 20157964 124 18272371936313567270 20511986 3 18059847398722231258 20554085 129 18058995238350369114 20567600 254 18187363204214227721 20715895 44 18411139134523929332 21033648 144 18335696114599226479 21033648 29 18340758351505566344 21133410 127 17689982853817335649 21150785 3 16200429169764416069 21279426 13 18271535238388348902 21298829 104 18342743979237611545 21421861 104 18113887231729245498 21521721 280 18342461405239188515 21792934 111 18339348662061661522 21859007 373 17895748478899470093 23559900 14 18130786802409342656 23576562 1 17202750639982832245 2838139 119 18202283564013199465 3009799 131 16917065555749567713 335352 9 18342181025595481742 34934 24 18413669128191705538 350125 39 18411141325389734436 3633792 109 18131074779380736296 4073 2 18187933914477714850 4093350 32 18130508539456337007 5104073 3 18335427854361712403 5385378 56 18114458968389357466 6009941 240 18186523223710188313 6086070 43 17346310552736467499 > <PUBCHEM_SHAPE_MULTIPOLES> 599.78 19.34 2.62 1.2 12.3 1.02 -0.18 -15.05 -1.2 -0.08 -0.03 0.91 -0.22 1.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 1255.737 > <PUBCHEM_SHAPE_VOLUME> 338.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM036230: 17alpha,20alpha-Dihydroxycholesterol
