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 BMDB0002644 (N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]-Glycine)
21252319 -OEChem-03232313373D 80 83 0 1 0 0 0 0 0999 V2000 -0.3814 4.1110 0.1256 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1236 2.6376 -0.3596 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9358 -3.1620 -1.5317 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6324 -1.7956 -1.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1495 5.1064 -1.0528 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8316 4.1092 0.0757 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3052 4.4671 1.3534 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0171 0.4741 1.4957 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0277 -2.3788 0.5704 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3356 -3.9908 1.4861 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0137 -0.9480 -0.3421 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4072 0.1939 -0.1750 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5214 -0.4981 -1.2021 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9400 -0.8775 -0.7044 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3803 0.0027 0.5021 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9146 -0.1110 0.8204 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6487 0.4299 -1.0890 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2829 1.4784 0.3683 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8294 1.4262 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2790 -1.6220 1.0062 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3813 -1.5310 -1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2409 -2.3493 -0.4010 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7699 -0.8706 -1.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7348 -2.5286 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7985 0.5170 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7956 -0.7338 1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9453 0.8100 -0.3868 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7992 -1.8478 1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1849 0.6320 2.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2991 0.3301 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6852 -1.1321 0.1653 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1078 1.0433 -1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7312 2.0702 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4342 1.3608 -0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8534 0.2739 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4015 -2.1551 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2228 -2.9417 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 0.2571 -1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5770 -0.6249 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 -0.3954 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4118 1.2235 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 1.6245 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2028 1.8238 -0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2122 2.0596 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7960 -1.9698 1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 -2.4594 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0342 -1.7814 -2.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 -2.7001 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5169 -1.5592 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 -0.6463 -2.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2817 -2.3654 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9216 -3.5800 0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5614 0.0862 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5939 1.5913 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 -1.6132 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 -0.2137 1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 -1.1175 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2322 0.0046 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0079 -2.9249 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0859 -1.5053 2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4822 0.3107 2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1901 0.4520 2.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0913 1.7169 2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8431 0.7393 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6059 0.9163 0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7290 -1.1794 0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 1.8759 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2317 0.1670 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 -4.0859 -1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 2.9384 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 1.9417 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6466 2.3328 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4104 2.3225 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2213 1.4492 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9074 -2.7174 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0893 4.9768 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8797 -1.0128 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0412 -1.8931 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9524 -2.7756 -0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2798 -2.9137 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 2 18 1 0 0 0 0 3 22 1 0 0 0 0 3 69 1 0 0 0 0 4 31 1 0 0 0 0 4 75 1 0 0 0 0 5 76 1 0 0 0 0 8 35 2 0 0 0 0 9 37 1 0 0 0 0 9 80 1 0 0 0 0 10 37 2 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 77 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 16 29 1 0 0 0 0 17 23 1 0 0 0 0 17 27 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 24 1 0 0 0 0 20 28 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 30 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 27 58 1 0 0 0 0 28 31 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 32 34 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 35 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 36 37 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21252319 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 8 22 1 83 47 32 86 60 94 26 34 28 24 114 50 106 73 4 87 56 90 80 5 96 27 20 93 10 39 31 55 37 105 35 23 108 69 9 117 115 57 6 79 19 82 65 3 74 16 102 17 51 104 88 33 66 49 81 113 111 11 21 99 63 72 91 97 107 14 29 15 58 45 116 64 30 70 59 13 95 25 84 38 68 61 109 2 85 41 77 54 36 92 62 52 48 98 46 103 7 71 44 53 76 110 43 40 18 101 12 78 67 100 42 112 89 75 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 1.67 10 -0.57 11 -0.73 18 0.28 2 -0.46 22 0.28 3 -0.68 31 0.28 34 0.06 35 0.57 36 0.36 37 0.66 4 -0.68 5 -0.68 6 -0.65 69 0.4 7 -0.65 75 0.4 76 0.5 77 0.37 8 -0.57 80 0.5 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 18 1 10 acceptor 1 11 donor 1 3 acceptor 1 3 donor 1 33 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 9 10 37 anion 4 1 5 6 7 anion 5 12 13 17 21 23 rings 6 12 13 14 15 18 19 rings 6 14 15 16 20 22 24 rings 6 16 20 25 28 30 31 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 37 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 2 > <PUBCHEM_CONFORMER_ID> 014448DF00000008 > <PUBCHEM_MMFF94_ENERGY> 130.1172 > <PUBCHEM_FEATURE_SELFOVERLAP> 91.594 > <PUBCHEM_SHAPE_FINGERPRINT> 10675989 125 17399234150015032669 10930396 42 18199163218590383528 11456790 92 18337686265295565585 117089 54 17979642230672175902 12166972 35 17822297919609298997 12236239 1 18041283265599300327 12422481 6 17988370273693137566 12633046 712 18116713109266427559 12788726 201 18338532854308685892 13533116 47 18334016090854687282 13560911 43 18270686489059464283 13583140 156 18115315617423914459 13782708 43 17531248413171751307 14068700 675 18114457847513500698 14347332 77 18262518087878817512 14394314 77 18410577309482596752 14400156 260 18122651387169028737 14955137 171 18337394953904723513 15183329 4 18271535268120856206 15775530 1 17625840270192340740 16728300 4 18264199215082616630 17349148 13 17989212590173992399 17492 89 18264770957398108178 18681886 176 17987236806270164825 19319366 153 18119258509070993836 21033648 29 16630539392772519355 23559900 14 18127692841303038369 25019877 29 16773804713778098181 3178227 256 18266757921012123907 3633792 109 18113890543033212855 4409770 3 18263357002261057109 44880168 125 17346601829709834558 463206 1 18263081192562552370 5104073 3 18341629100564698635 513202 73 18041561334440143721 6086070 43 18265877224967119775 9896288 288 17908700627581241562 > <PUBCHEM_SHAPE_MULTIPOLES> 707.49 15.66 4.84 1.51 3.11 4.75 -0.05 -11.63 3.81 2.26 0.53 0.17 -0.43 -1.73 > <PUBCHEM_SHAPE_SELFOVERLAP> 1465.876 > <PUBCHEM_SHAPE_VOLUME> 405.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0002644 (N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]-Glycine)
