Toggle navigation
BMDB
Browse
Metabolites
Biospecimens
Classes
Pathways
Proteins
Reactions
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About the Bovine Metabolome Database
Citing the BMDB
Wishart Research Group
TMIC Wishart Node
Contact Us
metabolites
pathways
proteins
reactions
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 BMDB0000371 (1,3,12-Trihydroxycholan-24-oic acid)
20849394 -OEChem-03232311483D 69 72 0 1 0 0 0 0 0999 V2000 -0.2570 -1.6450 -1.4168 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1201 -1.5970 1.6676 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6283 -0.7268 -2.5033 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3549 -1.3765 0.8892 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2585 0.5452 1.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1898 0.0536 0.0966 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2296 1.1505 -0.4217 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0840 1.2192 0.3680 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8136 -0.1605 0.2645 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2071 -0.1588 1.0144 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3896 0.3250 -0.8500 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4940 -1.3160 -0.0481 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0726 1.0351 0.4757 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8717 -1.3312 0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 2.3995 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 2.3642 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 1.8668 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3316 2.3804 0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -1.5001 0.7929 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6096 0.2452 1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7011 -0.3590 -0.4921 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5793 0.8023 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0035 0.0120 2.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4762 -1.6961 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3194 -0.5210 -1.1274 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8844 0.3877 -1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6546 -1.8333 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2413 -0.2737 -0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5987 -0.2918 0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0426 0.9184 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 1.4338 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0216 -0.3146 -0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 0.0254 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0941 -2.1164 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9672 1.1224 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7066 -1.3185 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3589 -2.2835 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1465 2.9154 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7392 3.1153 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 2.2917 -1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4799 3.3264 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7983 2.2298 -1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2083 2.2578 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1936 2.6572 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 3.1746 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3549 -2.3484 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 -0.6072 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2079 1.1475 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7530 0.3159 2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8657 -0.3275 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7586 0.8406 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2503 1.6212 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 -0.8801 2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 0.1718 3.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3691 0.8638 2.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6263 -1.8491 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0793 -2.6102 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2658 -0.4907 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1367 -2.5337 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 1.4149 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7283 0.4476 -2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5762 -2.3559 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8673 -2.3914 -0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5179 -1.9377 -1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5309 -2.4666 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1683 0.0264 -2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 -1.2860 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0233 0.3005 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5869 -1.3971 1.8421 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 19 1 0 0 0 0 2 65 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 14 1 0 0 0 0 9 32 1 0 0 0 0 10 13 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 14 1 0 0 0 0 12 34 1 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 13 35 1 0 0 0 0 14 36 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 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 24 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 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 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> 20849394 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 31 51 33 5 42 50 44 35 2 19 32 39 41 40 16 12 10 43 46 52 4 14 37 34 21 7 17 25 6 45 20 22 9 28 8 11 24 23 30 27 29 18 13 47 3 49 26 38 36 48 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 12 0.28 19 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 65 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 13 19 22 24 25 rings 6 6 7 8 9 12 14 rings 6 8 9 10 13 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 013E22F200000001 > <PUBCHEM_MMFF94_ENERGY> 103.8492 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.232 > <PUBCHEM_SHAPE_FINGERPRINT> 10554248 39 12535342381207683337 11488393 25 17843124705960089791 11796584 16 16056602105290236356 11963148 33 18260258651567035451 12166972 35 18131073744600145129 12236239 1 17775005708949174937 12422481 6 18273214184333343543 12616971 3 18201710782715568293 12778500 126 16056610815547325715 12788726 201 18187921738419542761 13533116 47 17060339626151783174 13782708 43 17095796634138123715 14341114 176 18409445899544215245 14840074 17 18409731772720366255 14955137 171 18338524148647704405 15142383 8 15554448461863056984 15183329 4 18343861121932315447 15537594 2 18260264166145877899 15840311 113 17988645225190065137 17349148 13 17846498136197554165 173720 79 11600005440265708573 18335252 98 16660656167181685635 18608769 82 18114184197713735610 19319366 153 17458336442981063210 21150785 3 15574720218200887695 21267235 1 18336262358486725330 21781051 124 18186811283099253530 221357 26 18411418393308233908 2303208 19 17894629262662969553 23522609 53 17970373454343218285 23559900 14 17988359368781716124 23569943 247 17559400158560952055 3004659 81 18273214209770837732 350125 39 18412543180818696029 4093350 32 17561085838993053348 4340502 62 16370717154055144664 46194498 28 18272373075181657684 465052 167 18335419066995397195 5104073 3 18270108149678812507 59755656 215 17917998230801482967 8863177 126 17822578321640445931 > <PUBCHEM_SHAPE_MULTIPOLES> 567.46 15.12 2.18 1.68 17.39 0.71 -0.21 -4.81 0.45 -1.15 0.18 -1.37 -0.36 0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 1190.231 > <PUBCHEM_SHAPE_VOLUME> 317.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0000371 (1,3,12-Trihydroxycholan-24-oic acid)
