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 BMDB0004309 (Triterpenoid)
451674 -OEChem-02282314113D 86 90 0 1 0 0 0 0 0999 V2000 -5.4977 2.9196 -0.2798 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2457 -1.4136 1.3839 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8659 1.4385 0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0046 -0.7368 -2.9602 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0906 -2.1344 -1.4087 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7231 3.8981 0.7708 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0857 3.3015 -1.6178 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9049 2.9094 0.0744 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1114 -0.5621 -0.7666 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5244 -1.0537 0.5894 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9936 -1.6715 0.5252 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4306 0.3405 -0.4129 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8937 -0.6440 -0.2559 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9338 0.2537 -1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3240 -0.3817 -1.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4448 -0.9002 -0.2017 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3798 -0.4612 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8822 -0.1593 0.5244 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4874 -1.8890 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 -1.7864 1.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 0.8129 -1.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4527 0.2093 -0.8658 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5262 -1.7768 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 1.2813 -1.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8684 -1.0507 1.2891 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0200 -3.0923 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9137 -1.4398 1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0400 -2.0684 2.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 1.6320 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 0.8825 1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9270 0.6635 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 1.2582 1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1998 0.3362 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9120 -2.1025 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2007 1.6996 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4812 -1.0261 -1.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8795 2.4346 2.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5483 0.0792 2.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -0.1396 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7542 0.3051 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5667 0.4350 -2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 1.2421 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9512 0.3220 -2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2913 -1.2897 -2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3872 -1.0849 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4724 -2.9409 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 -1.8588 2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3450 -0.8515 2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0096 -2.5756 2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5609 1.6302 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 0.0240 -2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 -2.3682 -1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 -2.4609 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8475 -1.4671 -2.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 1.5415 -2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 2.2130 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7570 -0.0986 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1059 -3.6563 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8172 -3.7157 0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 -3.0868 -1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6118 -1.9829 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2770 -3.0847 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3484 -2.0486 3.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7007 1.4202 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9048 2.3091 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2925 2.2304 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6503 1.8010 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 0.5072 2.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2555 1.0875 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5783 -0.2045 -0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2855 0.1885 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9474 0.5380 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6180 -3.0617 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0055 -2.1297 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5233 -2.0499 -2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 1.9101 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 2.6434 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7771 -0.6281 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9301 2.7358 2.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3078 3.3107 2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5299 2.1652 3.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2100 -0.2200 3.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4897 -0.8047 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6064 0.3543 2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0315 -1.5246 -3.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6819 3.5702 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 2 25 1 0 0 0 0 2 78 1 0 0 0 0 3 33 1 0 0 0 0 4 36 1 0 0 0 0 4 85 1 0 0 0 0 5 36 2 0 0 0 0 6 86 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 26 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 25 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 27 2 0 0 0 0 18 22 1 0 0 0 0 18 30 1 0 0 0 0 18 45 1 0 0 0 0 19 27 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 28 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 31 1 0 0 0 0 22 36 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 32 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 35 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 35 1 0 0 0 0 32 37 1 0 0 0 0 32 38 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 451674 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 1.67 12 0.14 17 -0.28 18 0.14 19 0.14 2 -0.68 22 0.06 25 0.28 27 -0.29 3 -0.46 33 0.28 36 0.66 4 -0.65 5 -0.57 6 -0.68 61 0.15 7 -0.65 78 0.4 8 -0.65 85 0.5 86 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 32 37 38 hydrophobe 3 4 5 36 anion 4 1 6 7 8 anion 6 11 13 16 20 25 28 rings 6 12 17 18 21 22 24 rings 6 18 22 30 31 32 35 rings 6 9 10 11 13 14 15 rings 6 9 10 12 17 19 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 38 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 0006E45A00000001 > <PUBCHEM_MMFF94_ENERGY> 150.6823 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.318 > <PUBCHEM_SHAPE_FINGERPRINT> 10554248 39 15984829198822702292 10674148 151 17895208671369166590 11007060 377 17917141805891202439 12236239 1 15068895404064384486 12422481 6 16877930616949640626 12616971 3 15647049369919924358 12633257 1 17168137953314379798 12788726 201 17822015319883705340 13583140 156 17560242573329791822 13726171 33 17170144605696933812 13782708 43 18043256940311040283 13811026 1 18273210876575704393 14068700 675 17533786159561451755 14294032 229 17604145913866105236 14790565 3 17749683968381666742 14856354 85 16950573228435809019 14950920 106 15430330117911772681 15021287 119 15068611695820503638 15183329 4 17240203261277205758 15238133 3 18187363220782400988 15274700 147 16182954962314759448 15484559 13 14465491952630037737 15799311 1 14996291344078214434 16112460 7 17604426285025079907 19377110 9 16587743140112368444 21033648 144 17775006838061499711 21033648 29 18412547608945419167 21814621 53 18343027653105455434 21859007 373 18341046341873947848 22149856 69 17749116569390876587 23522609 53 16661231181471603108 23559900 14 18041284270954742846 23569914 152 17051903931977100621 23569914 2 17626338490568057088 3004659 81 16226040120523532706 32027 91 17774450360988369150 350125 39 16226035739525002470 3680242 22 16877938330889908114 392239 28 16008744714887486235 44249763 50 18130209541229206281 504579 68 13973965402381023049 5104073 3 17968085396119461283 6086070 43 17703780401630745907 6697151 62 17415567506618824614 > <PUBCHEM_SHAPE_MULTIPOLES> 744.79 17.36 3.25 2.38 0.49 2.44 0.08 9.77 4.18 -5.94 0.45 2.83 -0.28 2.68 > <PUBCHEM_SHAPE_SELFOVERLAP> 1568.199 > <PUBCHEM_SHAPE_VOLUME> 423.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0004309 (Triterpenoid)
