Toggle navigation
Browse
Foods
Compounds
Nutrients
Pathways
Search
ChemQuery Structure Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
Reports
Examples
About
About the FooDB
Other Databases
Database Schema
Foodb API
FAIR Compliance
Wishart Research Group
TMIC Wishart Node
Contact Us
foods
compounds
nutrients
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for FDB029314 (1beta,3alpha,7beta-Trihydroxy-5beta-cholanoic acid)
53481636 -OEChem-03252319133D 70 73 0 1 0 0 0 0 0999 V2000 2.4453 3.4903 -0.7449 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3662 -1.9617 1.5138 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8788 -1.2335 -0.1553 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8058 -2.4010 -2.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3487 -0.3789 -0.6406 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1191 -1.8327 0.5957 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 1.4029 0.2693 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2811 1.5982 -0.1431 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1333 -0.0898 0.5047 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7369 0.8735 0.7682 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6484 -0.2863 0.9162 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5661 0.4175 -0.1415 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0266 0.9857 -0.0873 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1371 -0.7224 1.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 -0.5883 1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 2.0897 -0.7207 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0783 1.1245 -1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1879 1.8922 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5575 0.7347 -1.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0418 -1.8033 0.9885 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5787 -0.3141 -1.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9166 1.6112 2.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 0.3398 2.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1834 0.0795 0.3146 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0288 -2.4981 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9383 -1.7896 -1.3731 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5284 0.5118 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6858 -0.4209 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0099 0.0160 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1814 -0.8469 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8601 1.9329 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 2.6766 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 -0.6094 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6002 0.4011 0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 2.0282 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 -0.2704 2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3419 -1.7906 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 -1.0545 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4014 -1.1855 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5543 1.7152 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5172 0.2609 -1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 1.9189 -2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8268 2.3445 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 2.4646 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6543 -0.3017 -1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1358 1.3455 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3826 -2.3378 1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2981 0.1715 -2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6129 -0.2286 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6618 1.1152 2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 1.6607 2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 2.6427 1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9898 0.3546 2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5658 1.3706 2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4317 -0.2385 3.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2725 0.0412 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 -2.5640 -0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3707 -3.5364 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9852 -1.8947 -1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0465 3.8969 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4515 0.5366 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7627 1.5305 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5363 -2.9150 1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4192 -1.8624 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4067 -1.9399 -3.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7902 -0.4556 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4696 -1.4450 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2319 1.0463 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9297 -0.0231 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1145 -0.9281 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 60 1 0 0 0 0 2 20 1 0 0 0 0 2 63 1 0 0 0 0 3 24 1 0 0 0 0 3 64 1 0 0 0 0 4 26 1 0 0 0 0 4 65 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 9 1 0 0 0 0 7 16 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 23 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 12 34 1 0 0 0 0 13 19 1 0 0 0 0 13 24 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 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 19 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 45 1 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 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 27 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 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> 53481636 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 122 178 86 22 111 130 192 190 119 150 154 117 77 145 168 137 194 107 136 21 24 95 191 84 185 105 172 7 71 23 33 56 175 30 197 26 67 92 155 118 63 48 114 153 156 169 13 139 140 87 97 208 40 29 131 98 108 8 142 51 76 88 166 100 182 47 144 12 50 57 121 110 52 15 138 58 123 83 177 143 66 120 106 72 113 183 64 173 135 31 62 187 79 195 201 186 94 70 133 93 80 115 132 104 20 170 193 53 89 46 65 198 59 37 164 124 128 82 126 159 55 17 35 25 85 61 60 68 181 203 176 19 96 14 32 36 134 125 16 146 158 49 28 54 184 141 11 91 18 188 189 174 147 90 205 112 38 109 196 3 202 4 207 75 163 204 148 179 73 165 69 116 180 39 102 200 2 151 27 152 162 42 160 6 127 157 74 45 99 199 206 43 129 103 101 149 10 210 171 81 209 41 78 34 161 44 5 167 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.68 16 0.28 2 -0.68 20 0.28 24 0.28 26 0.28 29 0.06 3 -0.68 30 0.66 4 -0.68 5 -0.65 6 -0.57 60 0.4 63 0.4 64 0.4 65 0.4 70 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 5 6 30 anion 5 8 10 13 17 19 rings 6 11 12 20 21 25 26 rings 6 7 8 9 10 14 15 rings 6 7 9 11 12 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 033010A400000001 > <PUBCHEM_MMFF94_ENERGY> 96.4016 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.416 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 13614234902330699467 10316853 100 18335139791142916123 11408170 132 16878491355764713967 117089 54 17343242735324059142 11719270 70 17560804325598949767 11796584 16 18335984276434159683 11961588 58 14707222023232085172 12236239 1 18409165511642805473 125118 31 10375881779538822035 13533116 47 17775286057974482514 13617811 41 16008749121766551517 13782708 43 18413385458845045591 13835254 42 18131351873544664104 14251757 52 12829208880302520255 14347424 109 16415756431757820707 15183329 4 18260830393623271033 15475509 35 16773515465264171350 1813 80 18268996397652679236 20397935 70 18131913749713159726 21033648 29 13830138269841162401 21344244 181 18342746204104880859 21344244 78 18130777954534509848 21360443 126 14273740685891054433 221357 26 18040996219812857292 23522609 53 16807025238368346853 23559900 14 18410858802156420472 29717793 49 18411417319798342869 3004659 81 18341897389368960495 3472631 163 12757443764430413810 34797466 226 18409449210811240725 4073 2 17314232344578700529 4340502 62 12319736964563558701 46194498 28 18261110789756465676 465052 167 17418095412219571149 59755656 215 17312818286873779033 70251023 43 17895748479431849642 9831232 110 18336825304340832607 > <PUBCHEM_SHAPE_MULTIPOLES> 582.17 18.46 2.47 1.79 51.16 0.27 -0.04 -11.36 3.13 -3.5 0.58 -2.46 -0.3 0.52 > <PUBCHEM_SHAPE_SELFOVERLAP> 1218.038 > <PUBCHEM_SHAPE_VOLUME> 325.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB029314 (1beta,3alpha,7beta-Trihydroxy-5beta-cholanoic acid)
