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 CHEM023713: 6-Deoxo-25-methyldolichosterone
157009756 -OEChem-03242318163D 83 86 0 1 0 0 0 0 0999 V2000 6.8403 2.9262 0.5313 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5389 0.2614 0.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8129 -2.2158 1.3538 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2853 -1.5903 0.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 -0.1757 0.0815 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9349 -1.2365 -0.4455 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1766 -1.3946 0.4631 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8648 -0.0446 0.8338 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0326 0.4215 -0.1201 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3565 -1.0125 0.4307 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4208 0.5630 1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9924 -0.7885 -0.3300 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8491 1.0722 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1336 -2.5517 -0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1676 -2.4729 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3299 -2.1458 -0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2605 -1.9776 -0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 1.5615 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 0.8489 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6856 -0.2695 0.4440 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2699 -0.4277 -1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5004 0.9575 -1.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 1.9271 -0.1955 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0315 0.7161 -0.4360 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9029 -1.2205 0.3311 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7875 0.5767 1.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3012 -0.5465 0.3592 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7079 0.4643 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7520 1.5484 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1832 0.4136 -1.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0667 2.4923 -1.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2897 2.4540 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0595 0.8659 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2626 -0.9669 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7823 -1.7923 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 -0.2682 1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2051 -1.4815 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3783 -0.0875 2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1899 1.4374 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3294 -1.1178 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 1.5622 2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 1.8657 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 -3.2188 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4011 -3.0962 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6487 -3.3167 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6593 -2.8910 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6279 -1.8065 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9519 -3.0024 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9674 -2.7987 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8404 -1.7250 -1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2300 2.4638 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1103 1.2722 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5492 1.2987 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0032 1.6753 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 0.3853 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7597 0.4107 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9165 -1.3134 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0322 -0.1616 -2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8347 0.2550 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3038 1.1673 -2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9566 1.8991 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8714 2.3734 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8984 1.0116 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8422 -1.7752 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5338 0.0002 2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7829 0.9965 1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 1.4526 1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4197 -0.0794 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2451 3.6867 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1245 -0.4945 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4463 -2.9200 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2514 -2.0249 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4327 1.1028 -2.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4653 -0.3519 -2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4888 1.9516 -2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8156 3.2405 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1808 3.0474 -1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1834 1.8981 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0081 3.2605 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3213 2.9151 0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9322 0.3060 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4305 0.1734 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8479 1.6067 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 69 1 0 0 0 0 2 24 1 0 0 0 0 2 70 1 0 0 0 0 3 25 1 0 0 0 0 3 71 1 0 0 0 0 4 27 1 0 0 0 0 4 72 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 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 18 23 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 56 1 0 0 0 0 21 24 1 0 0 0 0 21 57 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 22 61 1 0 0 0 0 23 24 1 0 0 0 0 23 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 26 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 28 1 0 0 0 0 27 68 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157009756 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 114 43 36 42 2 18 137 17 94 146 22 120 59 67 130 81 132 96 117 49 69 29 89 77 150 131 110 5 27 62 34 100 58 145 88 40 24 121 47 12 122 57 39 41 31 134 144 151 4 7 16 128 9 109 51 8 30 123 95 20 82 54 113 127 104 66 3 38 56 6 21 87 50 60 55 136 71 143 105 142 44 63 103 139 92 32 112 72 74 83 98 133 138 75 147 28 125 70 126 19 14 116 91 141 119 25 99 79 48 124 11 76 129 86 149 46 15 106 37 102 97 13 135 61 68 65 140 73 64 45 152 101 84 111 148 115 33 85 10 93 78 26 53 107 90 23 52 108 35 118 80 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.68 2 -0.68 23 0.28 24 0.28 25 0.28 27 0.42 28 -0.28 29 0.14 3 -0.68 30 -0.3 4 -0.68 69 0.4 70 0.4 71 0.4 72 0.4 73 0.15 74 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 30 hydrophobe 1 4 acceptor 1 4 donor 4 29 31 32 33 hydrophobe 5 5 6 10 14 16 rings 6 5 6 7 8 11 13 rings 6 7 8 9 12 15 17 rings 6 9 12 18 21 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 095BC75C00000001 > <PUBCHEM_MMFF94_ENERGY> 132.5375 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.25 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17821728317626793737 10066227 112 18410292506154255213 10554248 39 18201718405892531662 10763959 59 18409168835061502856 10835480 77 18410011035208579347 11135609 187 18272649077974043082 11135926 11 18131079203751315979 11578821 258 18265052617101682588 11607047 141 16879901942445145107 11607047 74 12749227161745318091 11719270 70 18342173363400601986 11991303 11 16917060105515106895 12011746 2 18202566176422715195 12236239 1 18261393407816689394 12788726 201 16845028848469916666 12838862 33 17988632009548678362 13383665 225 17896057502751349244 13668630 136 10159705693930036060 13690498 29 17631439241927566007 13782708 43 11095880467206028469 13911987 19 17775565334698239911 14295345 954 18334580165562792548 14856354 85 16371010745572726459 14931854 50 17846227669865679376 14933364 13 18408887330573395919 15064981 113 16557616423424079269 15131766 46 17609221496412181396 15142383 8 18334857217191718696 15183329 4 18271807891612906249 15276724 80 18267020562183188773 15289351 153 18131633358244419288 15510800 12 11887660828251359349 15849732 13 18410294747931875439 16728433 281 18263653861563235076 16994733 274 18040996306340165160 19319366 153 18343301483721322462 20028762 73 8214144066210612616 20511986 3 18411133645191981523 20715895 44 18410576215115112732 21033648 29 18339633529740873547 21130935 74 17967248689261975763 21150785 3 15770055025479544968 21298829 104 18411420600636717197 21792934 111 18271799087341503642 21814621 53 17895202077449830635 21859007 373 18260822683624589012 23559900 14 18271803553484784985 23569914 152 16838267727995480573 23576562 1 18129654348240111605 24771293 8 17968377952449646068 255183 451 17486505793894351350 335507 130 18335988674781468055 3633792 109 18201160966334327088 4058900 60 18410579444467049515 4073 2 18187369860738920939 4093350 32 18200877279307424350 4098825 35 18409729560907102059 4169191 19 18412829062632143665 4760202 170 18059845156665745201 504579 68 16774078458018974441 504843 32 18130786806705161375 552612 73 18335415716894916133 563151 97 17773888502114155523 58260988 393 15936402304282887692 6009941 240 18186805798203879410 6086070 43 17346026874652686187 6328613 192 18411983542353307017 9896288 288 11458961175761806023 > <PUBCHEM_SHAPE_MULTIPOLES> 655.65 22.05 2.67 1.36 10.05 0.07 -0.15 -13.44 -3.05 -0.18 -0.06 0.87 -0.3 1.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 1360.084 > <PUBCHEM_SHAPE_VOLUME> 372.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM023713: 6-Deoxo-25-methyldolichosterone
