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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB021938 (3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid)
5283896 -OEChem-03232311453D 70 73 0 1 0 0 0 0 0999 V2000 -0.4909 -1.5184 -1.6171 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 2.2941 -1.0642 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5040 1.4900 -1.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3951 -1.0732 -0.3297 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6377 -1.1966 0.6599 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6366 0.8011 1.0643 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3038 -0.0875 0.2108 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2956 1.0354 -0.1298 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0381 0.9009 0.6227 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6866 -0.4779 0.2620 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0700 -0.6845 0.9941 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5076 0.4116 -0.6329 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6868 -1.4387 -0.2055 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0236 0.5113 0.6491 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6868 -1.6553 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9887 2.0796 0.3385 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1051 2.3184 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5316 1.9356 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3711 1.8777 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7658 -2.0184 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6805 -0.1507 1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 0.4414 -0.8049 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8470 -0.2581 -0.3623 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8817 -0.7617 2.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2697 -2.0533 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2241 -0.8982 -1.1278 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9444 0.3729 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7320 -1.7702 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3152 -0.2891 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8589 -0.1383 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0739 0.9734 -1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 0.9247 1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8890 -0.4666 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2701 0.2756 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3015 -2.2908 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 0.4516 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 -2.5669 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 -1.8441 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5614 3.0004 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7139 3.1395 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0987 2.6501 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2396 2.2145 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8187 2.4774 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.9812 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0367 2.6868 0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 -2.8763 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6269 -2.1860 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1864 0.7563 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3495 -0.9912 1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8104 -0.2859 2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7576 0.5879 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1354 -0.0960 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8526 -0.8162 3.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 0.1029 2.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3224 -1.6563 2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7848 -3.0077 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4258 -2.0208 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -0.9103 -2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1379 -2.4016 -1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0460 1.4402 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6500 0.3048 -2.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9528 1.4672 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2183 -2.0136 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2373 -2.2555 0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7035 -2.2673 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8104 1.4294 -1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7970 -1.9225 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0279 0.2128 -1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3062 -1.3392 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9905 -1.1076 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 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 22 1 0 0 0 0 3 66 1 0 0 0 0 4 26 1 0 0 0 0 4 67 1 0 0 0 0 5 30 1 0 0 0 0 5 70 1 0 0 0 0 6 30 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 11 24 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 25 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5283896 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.68 13 0.28 16 0.28 2 -0.68 22 0.28 26 0.28 29 0.06 3 -0.68 30 0.66 4 -0.68 5 -0.65 59 0.4 6 -0.57 62 0.4 66 0.4 67 0.4 70 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 5 6 30 anion 5 7 8 12 17 18 rings 6 11 14 20 22 25 26 rings 6 7 8 9 10 13 15 rings 6 9 10 11 14 16 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 12 > <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> 0050A03800000001 > <PUBCHEM_MMFF94_ENERGY> 112.7093 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.384 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 18339092523081315651 11796584 16 16128655288333480238 11963148 33 18335130999814742987 12011746 2 18187646890413313126 12166972 35 18131914862347345961 12236239 1 17632294592900550505 12422481 6 17988921146493779191 12596602 18 13551185576793896493 12730499 353 17967814955013973498 12788726 201 18335132043174414585 13224815 77 18334851710801104216 13533116 47 17775564256165524600 13782708 43 16878215351933305619 14294032 229 16700076854725557881 14341114 176 18410009931818696293 14840074 17 18341892996255766071 14955137 171 18337677529084327121 15131766 46 14187568711598455834 15183329 4 18272364274756348255 17349148 13 17418093225928191223 18335252 98 16081377341112352339 18608769 82 18187086204039811587 19319366 153 17894905218264665098 21150785 3 14707214327304825059 21267235 1 18411702066928066910 221357 26 18413106139298501596 22393880 68 18262790770841481436 23522609 53 18198650811570144369 23559900 14 18341606066275054112 3004659 81 18409442596281724533 3472631 163 12540990594198818818 34797466 226 16588317072059944855 350125 39 18341896260236017505 4093350 32 16845576452415790464 4340502 62 16370721534852980994 46194498 28 17676486172428396812 465052 167 18412545401089753039 484989 97 18041855002824142755 5104073 3 18340193086406705673 53794403 172 17824267213775597844 59755656 215 18409729534673393079 70251023 43 18118120273891664786 > <PUBCHEM_SHAPE_MULTIPOLES> 582.17 15.47 2.27 1.44 18.74 0.51 -0.45 -3.45 1.68 -1.53 0.24 -0.58 -0.21 -0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 1224.447 > <PUBCHEM_SHAPE_VOLUME> 323.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB021938 (3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid)
