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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB022013 (3b,7b,12a-Trihydroxy-5b-cholanoic acid)
5283873 -OEChem-03232312193D 69 72 0 1 0 0 0 0 0999 V2000 0.6563 -2.0272 0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5259 3.3373 0.7616 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2014 -1.3586 1.4167 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4069 -1.2406 2.5709 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2129 0.2217 1.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.1837 -1.0245 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2346 0.9811 0.0611 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2647 1.1498 -0.2617 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9069 -0.2733 -0.3971 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4563 -0.2072 -0.6819 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4285 0.2549 -0.4204 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3964 -1.2292 -1.1458 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1244 -1.1751 -1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1524 0.6478 0.4261 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1092 2.2181 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0003 1.9917 0.8005 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5490 1.7144 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5107 2.0332 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1229 -1.6138 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9603 0.8601 -2.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.1603 -1.3345 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1955 -0.0656 1.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7386 0.4218 -2.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1354 -2.3150 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8119 -1.4607 1.7223 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9219 0.0067 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3579 -1.5961 -1.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0159 -0.7767 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3237 -0.5229 1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2827 0.4163 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3442 1.6882 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7768 -0.7548 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4239 -0.3839 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8122 -1.7737 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5097 -2.1984 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3011 -0.8322 -2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1932 0.8241 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9836 2.6409 1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8779 3.0045 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 1.5997 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0598 2.3565 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1124 1.7673 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7226 2.6356 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9877 2.5857 1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6381 -2.2664 -1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1574 -1.5200 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 0.2536 -3.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0592 1.0022 -2.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4357 1.8457 -2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6184 0.4910 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1915 -0.1480 2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7873 0.5476 2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8154 0.5635 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2675 1.3990 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3879 -0.2234 -2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6747 -3.2640 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 -2.5595 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7344 -1.9539 2.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2731 -2.9071 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7318 -0.3139 -1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1122 1.0698 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9754 3.8282 1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0208 -2.2713 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6808 -1.6368 -2.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3048 -2.0038 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3176 -0.8806 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 -0.4793 1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9394 -1.8515 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2547 -1.0835 3.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 59 1 0 0 0 0 2 16 1 0 0 0 0 2 62 1 0 0 0 0 3 25 1 0 0 0 0 3 66 1 0 0 0 0 4 29 1 0 0 0 0 4 69 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 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 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5283873 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 6 4 5 8 7 1 9 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 12 0.28 16 0.28 2 -0.68 25 0.28 28 0.06 29 0.66 3 -0.68 4 -0.65 5 -0.57 59 0.4 62 0.4 66 0.4 69 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 29 anion 5 6 7 11 15 17 rings 6 10 14 19 22 24 25 rings 6 6 7 8 9 12 13 rings 6 8 9 10 14 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 11 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0050A02100000003 > <PUBCHEM_MMFF94_ENERGY> 104.2885 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.23 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18201719570308502104 10319926 262 18199469862265384430 10906281 52 18129952286242815660 11796584 16 17531800264940111986 12035758 1 17989488541406126762 12166972 35 17676211320143322612 12422481 6 17775299239197380973 12596602 18 18113897169935330608 12633257 1 17988926720765450884 12892183 10 18271247106323054046 13140716 1 18056764445000071463 13224815 77 18337968873552687669 13540713 4 17843696460500840172 13583140 156 18187634808754783799 13782708 43 17458628942611048202 14251751 18 17530962484350799834 14790565 3 17190392322555221449 15183329 4 11674875585611996216 15209289 33 18338812181622640815 15685185 35 17467650612703497252 15788980 27 16660365870141753774 17349148 13 17968673673521276750 17780758 139 18335136484033162465 17980427 23 16487252209455385972 1813 80 17895202069545327908 18927931 339 18342742914079797805 19377110 9 18409452514126316300 20028762 73 18130511945635091047 20567600 247 16732696156365101290 21033648 29 17775289317902146209 21304303 282 17829313706160024837 21344244 181 14418141750509860321 21637258 2 16950560000125739720 22182313 1 17702120083254274997 22393880 68 11097865124238307912 23559900 14 17915756271269199436 23569914 152 13554793056985640770 23569914 2 14258506758429816442 2838139 119 13326564182029779978 3886686 26 17183051454926299586 392239 28 18342177799230867722 5104073 3 18272377434045721528 531348 171 16515953757949294623 > <PUBCHEM_SHAPE_MULTIPOLES> 567.46 13.87 2.4 2.01 14.8 0.98 0.06 -5.41 9.23 -1.83 0.41 0.76 -0.59 0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 1190.939 > <PUBCHEM_SHAPE_VOLUME> 316.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022013 (3b,7b,12a-Trihydroxy-5b-cholanoic acid)
