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 BMDB0012170 (4alpha-hydroxymethyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol)
25203290 -OEChem-03232317243D 79 82 0 1 0 0 0 0 0999 V2000 6.0405 1.6478 1.2304 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6034 -2.0210 1.8069 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2269 -0.4257 -0.5357 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0147 -1.1710 -1.1385 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7923 1.5251 -0.5004 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0152 0.6199 -0.9098 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2080 -1.5982 -0.2831 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4924 0.7037 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2962 -0.4078 -1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7896 0.2998 0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6957 -0.1943 0.2699 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0644 -2.4946 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 -2.7316 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3962 1.2412 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6592 -0.2186 -2.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3383 -0.9773 -2.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1751 2.3548 0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9676 0.7387 1.4871 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3829 -1.3018 0.6396 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8285 0.5782 -1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7332 1.5304 1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 2.5733 -1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8707 -1.3965 0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0541 -0.7673 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4721 -0.5200 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9226 -2.6074 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8663 -0.5175 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8574 0.3137 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6211 1.3283 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5558 2.0457 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6429 1.8502 1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2608 -1.4127 -2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7994 1.3159 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5938 -1.9497 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5052 -0.4238 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6139 0.8874 1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8143 -2.4603 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 -3.3177 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7053 -3.7198 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 -2.7017 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7966 1.4708 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 2.1845 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4624 -0.9153 -2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6009 0.4567 -3.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5422 -2.0140 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9154 -1.0361 -3.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 2.9579 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9406 3.0915 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3044 0.1546 2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0739 -0.6966 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3946 0.0770 -2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0416 1.1575 -2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 1.3103 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9985 2.2175 2.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9634 0.8602 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4261 3.1310 -1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7643 3.3050 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 2.1169 -2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7231 -2.1436 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8992 -1.1049 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6614 -1.1355 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6483 -0.0043 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9203 -1.6033 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5695 -0.9151 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1629 0.5242 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2583 -3.2932 0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 -3.1291 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7707 -2.4208 1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1813 2.1748 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7752 -0.1953 1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2679 -1.5375 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0784 -2.7782 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9550 0.0308 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5889 1.9543 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2985 3.1088 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5153 1.6457 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3408 2.9028 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6558 1.7786 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9810 1.3122 2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 69 1 0 0 0 0 2 23 1 0 0 0 0 2 72 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 22 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 33 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 7 34 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 18 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 21 1 0 0 0 0 18 49 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 27 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 28 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 29 2 0 0 0 0 28 73 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 25203290 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 117 17 128 19 103 192 105 74 165 29 40 7 141 14 113 149 118 15 41 154 55 84 125 16 130 43 131 111 97 12 44 188 148 93 71 104 163 121 6 176 108 120 129 78 18 189 147 53 116 175 126 45 102 170 2 144 181 146 24 9 57 70 178 127 68 23 184 35 20 153 13 173 56 58 52 145 11 65 42 59 136 152 142 36 122 114 89 186 161 33 143 119 87 31 5 183 30 151 124 66 172 137 96 98 8 75 169 34 150 48 160 64 100 79 179 139 25 162 99 187 157 90 109 80 47 177 94 27 82 185 107 132 168 22 69 158 190 4 106 138 21 191 26 72 156 73 164 166 61 54 86 32 133 135 49 62 112 88 123 174 155 39 92 85 77 171 140 10 110 115 3 134 83 167 60 38 95 159 67 101 76 50 182 81 180 63 46 28 91 51 37 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.68 14 0.14 16 0.14 18 0.28 2 -0.68 23 0.28 27 0.14 28 -0.29 29 -0.28 30 0.14 31 0.14 4 0.14 5 0.14 69 0.4 72 0.4 73 0.15 8 -0.28 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 3 29 30 31 hydrophobe 4 19 25 27 28 hydrophobe 5 3 4 7 12 13 rings 6 3 4 8 9 10 14 rings 6 5 6 11 17 18 21 rings 6 5 6 8 9 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 0180925A00000001 > <PUBCHEM_MMFF94_ENERGY> 103.029 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.035 > <PUBCHEM_SHAPE_FINGERPRINT> 11456790 92 18338797814724804475 11796584 16 18260839223417291578 12107183 9 18259981561529484803 12236239 1 16153708760605789047 12422481 6 17967252001372226767 12778500 126 17749390342942462315 12788726 201 18129680680410400456 13224815 77 16773523299379061774 13583140 156 18191846003098595764 13782708 43 18268157637832487555 14767858 380 12175904359681812281 15142383 8 18113898255939518332 15183329 4 18409735045754652569 15238133 3 18336270140487313852 15352257 5 11891337547889995113 15721738 202 13551187784401942061 17349148 13 17988926716591854942 1813 80 16370994227254840318 18335252 98 7781513728897978376 19302320 297 18260842479830865597 19319366 153 11599725039174253829 20157964 124 17275109426985890647 20511986 3 16271918337628236943 20715895 44 18343867723138741521 20775530 9 17533470402208811850 21033648 29 18340496655280417219 21774942 28 17417540090656010833 21859007 373 18410289177813356341 2303208 19 11530477857397114103 23522609 53 16516551987365596223 23559900 14 18198926819153272774 24771750 20 8789724097206000482 24893992 56 18410013244182740265 2838139 119 17917711297659875561 350125 39 18260829280620034599 3633792 109 16056610802799385951 3680242 22 18334580118449137715 4093350 32 17274267141413819439 4144715 1 17896610681395189009 4340502 62 18411699859805474519 5104073 3 17677615443994900673 5381727 24 10447929452476265260 5385378 56 18335703789490052035 563151 248 15502665918851191753 57724786 102 17968943127048336181 6086070 43 17632005460002348347 6371009 1 18342179934563415033 8509985 295 18335417989064062086 > <PUBCHEM_SHAPE_MULTIPOLES> 626.23 18.57 2.75 1.76 36.36 0.36 -0.14 -10.13 4.65 0.89 0.51 -1.68 -0.24 0.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 1304.443 > <PUBCHEM_SHAPE_VOLUME> 354.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0012170 (4alpha-hydroxymethyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol)
