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 CHEM025825: 24-Methylcholest-7-en-3-beta-ol
157009915 -OEChem-03242318593D 77 80 0 1 0 0 0 0 0999 V2000 -7.7624 -1.6368 0.5125 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6162 0.8268 -0.3080 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5684 1.7824 -0.5772 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2436 0.0155 0.3424 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5871 -0.7575 0.0249 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7147 1.8366 0.1175 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9284 1.1231 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2631 -0.1829 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 -0.9329 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4814 2.8289 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6604 0.3067 -0.3596 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9806 2.8528 1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9413 1.2472 0.8018 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0742 -1.5144 1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 0.0827 -1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2519 1.0796 -1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 1.5592 -1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0741 -0.2722 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3837 -1.7857 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4815 -2.0935 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4989 -1.0271 0.7547 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6856 0.2283 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9044 2.3685 1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1177 -0.0518 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8479 -1.1361 -0.4434 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3996 -1.0359 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3145 -2.5143 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9762 -1.0989 1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0745 -2.0985 -1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3674 2.3103 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 0.5297 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 2.3829 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1629 0.3242 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0649 -0.9191 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8897 -1.5563 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 -1.6167 1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1264 2.5824 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7971 3.8139 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7084 1.0358 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3997 3.8587 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 2.5889 2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6458 0.7394 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0702 -0.8305 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3861 -2.3297 1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5813 0.7316 -2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1476 -0.2660 -2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6273 -0.8128 -1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9099 1.9504 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3826 0.4703 -2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5645 2.3469 -2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7924 0.5362 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1498 -0.9278 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8574 -1.3510 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.1863 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7980 -2.6473 -0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4902 -2.9098 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7862 -2.5556 2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6265 -0.3149 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7303 0.5861 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1387 -0.7142 -0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3456 2.8558 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4055 3.1436 1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7101 2.0049 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7099 0.8647 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 -0.3279 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0219 -2.1056 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5685 -0.9896 -1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6724 -0.0566 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7406 -3.3118 -0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2296 -2.5817 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5433 -2.7347 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0648 -0.9766 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5728 -0.3008 1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7603 -2.0575 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9781 -3.1026 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6475 -2.1048 -2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1453 -1.8872 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 66 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 31 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 17 2 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 42 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 21 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 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 22 24 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 67 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157009915 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 567 672 183 15 562 466 137 50 22 19 36 241 113 224 580 21 29 419 460 225 90 572 440 100 250 175 584 187 494 145 293 308 135 264 436 425 316 595 40 344 45 167 79 205 77 328 165 127 384 152 153 228 357 487 43 359 81 363 331 243 199 315 371 375 418 164 53 269 9 377 55 514 126 159 176 211 537 631 116 380 226 94 61 325 193 497 510 24 507 566 464 332 541 324 278 63 158 130 85 20 256 6 535 528 16 258 184 246 64 139 341 663 281 174 519 132 41 408 583 617 348 48 516 2 364 365 131 125 570 474 664 603 297 5 283 479 49 372 208 518 242 83 214 527 73 641 642 92 613 373 39 74 605 4 488 58 7 51 493 35 235 302 171 582 144 28 598 206 267 624 265 93 579 540 180 635 342 62 521 44 54 563 573 472 374 34 538 124 448 659 428 234 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 16 0.14 17 -0.29 21 0.28 3 0.14 4 0.14 50 0.15 66 0.4 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 27 hydrophobe 3 26 28 29 hydrophobe 5 13 22 24 25 26 hydrophobe 5 2 3 6 10 12 rings 6 2 3 4 7 8 9 rings 6 4 5 7 11 16 17 rings 6 5 11 14 18 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 095BC7FB00000001 > <PUBCHEM_MMFF94_ENERGY> 87.9464 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.981 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 11887954358478283863 10076449 9 18410300211736852516 11273773 42 12396289336556058991 11456790 92 17489040335731299907 11524674 6 17775566455268545103 11578080 2 15938070212626830263 117089 54 17606978457910014291 12166972 35 17894635868038133596 12236239 1 15357961392211070213 12516196 113 18342737404164244986 12645989 146 18340764949018464055 12760667 363 18273211971992876900 13150687 139 11746933166781081160 13288520 33 18260267443189814765 13402501 40 18408042913706236619 13533116 47 18130786802346130040 13668630 136 18411703162783355742 13673619 4 18334013903893634716 13685833 64 18412263943719913066 13690498 29 18186795868244642397 13782708 43 18335420231464440331 14068700 675 18040437681318448028 14202776 33 15502647149227163615 14294032 229 16806716288818153413 14341114 176 18340485672753941185 14420673 8 18408326614172131051 14767858 380 13623527961254073676 14840074 17 17489300854945355510 14856354 85 16660366991481996651 14955137 171 18337955696556444265 15131766 46 17056946692114776945 15183329 4 16370724812366707870 15510800 12 18200320922999337910 15961568 22 10879999051147277035 17980427 23 12463560790463405217 18335252 98 18409167745178825424 18603816 31 17489015059464024167 18608769 82 18261109695014564914 18643901 69 18113340799687034255 20105231 36 17240207655825426435 2026 5 18410292471943177894 20511986 3 13973693784971240357 21033650 10 17023182665567916781 21130935 74 18129100203075128747 21150785 3 16081090376866964342 21267235 1 18409169913113585801 21279426 13 18336536140776497885 21365058 113 17967818283640684197 21682296 61 18413110563156916979 21792934 111 18272928327899680097 21927370 108 18060146397318822272 2260408 40 16343433825616240476 2297311 6 17894629262541760845 23198884 109 15719396114114791966 23559900 14 18335976545757043576 23569917 315 18191875729233292803 23569943 247 18341891857800282499 24771293 8 10952058849215454491 25269216 80 16008752416338899683 3004659 81 18113053840348309728 3178227 256 18131633392087270454 335352 9 17967808337529407215 3383291 50 18411416211518127922 34797466 226 17458625678747302028 4107672 100 17458339689796601021 437815 12 18411421717275116152 439807 62 18186522086061124490 4461854 278 17489587862431053886 465052 167 18273498979303988644 5104073 3 18060137630815941120 54039377 194 18411706470103339830 59755656 215 17894346687874477491 636775 8 18339371786524825038 6608658 132 15213291980958831364 8863177 126 18337670918491173394 999808 66 18410578374645256407 > <PUBCHEM_SHAPE_MULTIPOLES> 590.94 20.34 2.85 1.36 20.1 0.89 -0.23 -18.1 0.42 1.2 0.51 -0.4 0.05 2.65 > <PUBCHEM_SHAPE_SELFOVERLAP> 1221.901 > <PUBCHEM_SHAPE_VOLUME> 336.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM025825: 24-Methylcholest-7-en-3-beta-ol
