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 BMDB0002180 (5b-Cholestane-3a,7a,12a,25,26-pentol)
5284194 -OEChem-03232312573D 80 83 0 1 0 0 0 0 0999 V2000 0.1334 0.6761 1.5807 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 0.7407 -2.4788 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1239 3.8462 0.1901 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4240 2.2193 -1.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0397 1.4714 1.7346 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1159 -1.4643 0.3602 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5994 -0.9000 -0.8896 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1290 -1.0301 -0.8194 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6467 -0.2568 0.4401 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2161 -0.3497 0.5768 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5858 -1.2453 -0.0855 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3423 -0.6694 1.5997 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8800 -0.6644 1.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8818 0.1780 -0.7378 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1344 -1.5614 -2.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8154 -0.5499 -2.1130 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5897 -1.6811 -1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3419 -0.5327 -1.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 0.4760 1.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1660 -2.9722 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6554 -1.9451 0.7406 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7920 1.7120 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6727 -1.8121 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6317 1.9833 1.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3337 2.4461 0.3398 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0518 -1.6663 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 -1.5098 2.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4103 -0.1770 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 0.0293 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2776 1.4971 -0.5749 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2013 2.1578 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6998 1.5544 -1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 0.1739 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 -2.0900 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3938 0.8008 0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7643 -0.1632 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0339 -1.1134 2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1452 0.0310 2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2039 -1.6584 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9560 -0.0545 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0708 -0.9628 -2.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2766 -2.5520 -2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5468 -1.2188 -2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 -2.7137 -1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2489 -1.0375 -2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7705 -0.0569 -2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7025 -1.5686 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8313 0.2499 1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2892 0.1707 2.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 -3.6048 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2308 -3.1867 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 -3.3274 1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5203 -3.0332 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7707 2.0574 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3532 2.0355 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7673 -1.8801 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3231 -2.5095 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3241 -2.1825 1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0704 2.4916 2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5779 2.2862 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4141 2.2770 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1668 1.1081 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1283 -2.1050 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8024 -2.1872 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0537 1.2283 -1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4904 -1.7428 2.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -2.0702 2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3903 -0.4351 2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 0.3839 -0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3857 0.2267 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4946 4.2846 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7730 -0.3660 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5263 -0.5778 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5464 3.1967 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1793 2.2044 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0405 2.5929 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7316 1.1371 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4141 1.0041 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 1.7981 -2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9662 1.9374 2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 62 1 0 0 0 0 2 16 1 0 0 0 0 2 65 1 0 0 0 0 3 25 1 0 0 0 0 3 71 1 0 0 0 0 4 30 1 0 0 0 0 4 79 1 0 0 0 0 5 31 1 0 0 0 0 5 80 1 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 33 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 10 14 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 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 53 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 26 28 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 29 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5284194 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 10 5 8 7 9 3 1 6 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 12 0.28 16 0.28 2 -0.68 25 0.28 3 -0.68 30 0.28 31 0.28 4 -0.68 5 -0.68 62 0.4 65 0.4 71 0.4 79 0.4 80 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 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 4 donor 1 5 acceptor 1 5 donor 4 21 26 28 29 hydrophobe 5 6 7 11 15 17 rings 6 10 14 19 22 24 25 rings 6 6 7 8 9 12 13 rings 6 8 9 10 14 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 11 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0050A16200000004 > <PUBCHEM_MMFF94_ENERGY> 118.2006 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.325 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 16515404092878372046 10319926 262 14562801111221673906 10369192 42 18342466966499371239 10554248 39 17630600124653559838 10692045 39 17023169502204824458 11135609 201 18410298012513137225 11796584 16 8935010252042080706 12422481 6 18187088325706469356 12954195 1 14261086349899429458 13690498 29 16486113171538666943 13782708 43 10592041345615742664 14068700 675 10519993638830140854 14211702 104 10809348823624318800 14251764 30 9655571894580577262 14840074 17 18343023306856910948 14856354 85 18129666434336474855 15183329 4 16773802502354775182 15575132 122 18060140933592692600 15840311 113 18262524663347426837 17349148 13 11314610661926930931 17913733 40 17603579712669679346 19958102 18 14836411315697597748 20567600 247 10519981548286121764 21033648 29 16660640705278294855 21223535 225 18273493486231480872 21298829 104 18411699911751965276 21756936 100 18341049709191566022 22122407 14 18261966231800100312 22393880 68 16056584457169707999 23559900 14 18056767520102463166 23569914 152 12676396369971757257 23569914 2 17903310975990319988 2748736 6 18335698373578366240 2838139 119 18342455972016043896 392239 28 16950284017932419492 4058900 60 18130233657328648798 4173938 77 18268716193876363064 4258327 124 18201434741268632701 474113 269 12757155718813351609 5104073 3 15936961925636608640 56638632 10 18041845128931673812 6608658 132 17632305531797723608 > <PUBCHEM_SHAPE_MULTIPOLES> 629.2 17.14 2.96 2.2 24.84 1.56 -0.31 15.92 -0.33 -0.47 0.34 -0.83 -0.18 -0.93 > <PUBCHEM_SHAPE_SELFOVERLAP> 1305.192 > <PUBCHEM_SHAPE_VOLUME> 356.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0002180 (5b-Cholestane-3a,7a,12a,25,26-pentol)
