Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
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 CHEM025648: 31-nor-Lanosterol
129728407 -OEChem-03242320373D 78 81 0 1 0 0 0 0 0999 V2000 7.6146 -0.3450 0.2983 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0209 -0.4807 -0.3409 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1674 0.5170 -1.1986 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4053 -0.3693 -1.0237 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2301 0.6470 -0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 -0.3658 0.5153 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1096 1.7381 -1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8365 -0.4423 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3586 -1.8577 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5301 1.1418 -1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 0.8011 -0.1972 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1126 -1.7909 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 1.9996 -0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6019 -0.9125 -0.2520 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2707 2.1182 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1465 -0.0683 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0606 0.0912 -2.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5505 0.9351 0.1253 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0784 -1.6711 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1054 -0.1657 2.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2501 -0.4189 -0.1010 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5591 -1.5671 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8979 -0.6834 -1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 -2.3928 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9091 1.5746 1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1955 -1.1368 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4077 -0.4810 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9656 0.7156 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5033 1.6753 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0936 1.1947 2.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 -0.9075 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 2.4270 -2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 2.3220 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3981 -2.2584 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 -2.6101 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1952 1.6645 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9268 1.2900 -2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0257 0.5534 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6659 -2.5542 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 -2.0958 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 2.2296 -1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2532 2.7779 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7098 -0.3702 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8237 2.9326 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 2.4119 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6196 -0.8515 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 0.8413 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 0.1258 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8695 -0.0812 -3.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -0.8179 -2.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5955 0.8774 -3.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9684 1.6271 -0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0069 -1.9442 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6475 -2.5072 0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -0.1142 2.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 -1.0024 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5409 0.7412 2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2449 -0.6345 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6856 -1.4619 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0607 -2.5100 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8206 -1.2108 -2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0072 0.3790 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0061 -2.9518 -0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7142 -2.5282 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 -2.8807 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9539 1.9075 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3038 2.4602 1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8173 0.8826 2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2234 -2.2244 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0398 -0.9104 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0218 -1.2091 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0490 -1.0726 1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5732 1.8416 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9869 2.6378 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3762 1.3190 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5463 2.1335 2.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1460 1.3667 2.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6961 0.4734 3.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 71 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 31 1 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 18 52 1 0 0 0 0 19 22 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 26 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 27 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 28 2 0 0 0 0 27 72 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 129728407 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 17 8 10 11 16 9 12 2 5 13 3 6 15 1 14 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 12 0.14 13 0.14 21 0.28 26 0.14 27 -0.29 28 -0.28 29 0.14 3 0.14 30 0.14 5 -0.28 6 0.14 71 0.4 72 0.15 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 24 hydrophobe 3 28 29 30 hydrophobe 4 14 23 26 27 hydrophobe 5 2 3 4 7 10 rings 6 2 3 5 8 9 12 rings 6 5 6 8 11 13 15 rings 6 6 11 18 19 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 07BB7F9700000004 > <PUBCHEM_MMFF94_ENERGY> 104.4088 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.787 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18333734585992592673 10076449 9 17821451249038362222 10554248 39 14333418847830512488 10906281 52 18187942710618086095 11089746 13 17132110247950306217 11135609 12 17313114063405718281 11181472 205 17059790935664040152 11456790 92 18408881815851336544 11646440 116 17458349645472692177 11963148 33 16081079415751970546 11991303 11 14261057823280628805 12011746 2 17894904144627634214 12035758 1 17603584157607019241 12236239 1 17846495971576189590 12422481 6 18260832579782561431 12778500 126 18060703888210210288 13533116 47 18060698390894930550 13668630 136 12829481537020100424 13685833 64 16081370760742464765 13782708 43 16588292852839407682 14341114 176 18334853922408457996 14849402 71 18340208617040576505 15021287 119 17313388967931935415 15131766 46 16555630941362577248 15142383 8 16702302343637736072 15183329 4 18334007307340611871 15238133 3 17775573039637343625 15352257 5 14851606583504889681 15461852 350 17131825491993030829 18608769 82 16009038301835547771 20105231 36 17821736013486008810 20567600 254 14045741517109940671 20715895 44 12679458703381114828 21033648 29 17702927224026620592 21130935 74 18341328976328720522 21150785 3 11602543130319433731 21267235 1 18261108553027692974 21521721 280 17749113326664102864 21859007 373 15697997388444394219 22122407 14 17703516600797997377 23522609 53 18265357142718900085 23559900 14 18187916348166585716 23569943 247 17823122446320290315 23845131 108 17470441834027676525 24771293 8 18267293413050126652 27425 322 14619924112098026654 2838139 119 16343982486572307177 3178227 256 17967255286510498746 335352 9 18333726948665242543 350125 39 18408319986399069084 4073 2 18041844037936133890 4093350 32 17846221033914756654 5028188 123 18201163260474630718 5104073 3 18262517121405895699 59755656 215 17967805050930476678 6086070 43 17131535212017007817 7226269 152 18131635565567536945 999808 66 16877947122804157227 > <PUBCHEM_SHAPE_MULTIPOLES> 611.52 19.11 2.08 1.74 12.74 0.04 0.22 -2.96 9.82 -0.03 0 1.65 -0.55 -0.99 > <PUBCHEM_SHAPE_SELFOVERLAP> 1274.75 > <PUBCHEM_SHAPE_VOLUME> 347.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM025648: 31-nor-Lanosterol
