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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 FDB005684 (23-Dehydro-beta-sitosterol)
91750002 -OEChem-03242319173D 78 81 0 1 0 0 0 0 0999 V2000 8.2149 -1.2623 -0.5719 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2874 0.4547 0.5130 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6773 1.3596 -0.2791 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1448 1.1775 0.1210 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5585 -0.3093 -0.0822 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6300 0.9368 -0.0889 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0760 -1.0013 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0578 -0.5576 0.3550 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0505 2.7457 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5426 -1.3064 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 2.4728 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0529 2.0969 -0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2491 0.6806 2.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8952 0.5144 0.6439 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9708 0.5608 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5226 -1.9176 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4995 1.7245 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 -0.6057 1.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4602 0.3076 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0259 -2.1718 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8234 -1.0311 -0.7669 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1409 1.1003 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9634 -1.0151 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4153 0.3919 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2732 -0.2589 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5261 -0.9616 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0654 -0.3772 -1.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1445 -2.0961 0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5514 -0.0354 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2650 -1.6167 -2.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 1.0835 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 1.4523 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5095 -0.4872 -1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6926 0.5652 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0793 -1.2035 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5233 -1.7293 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3399 3.3966 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3463 3.2442 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6387 -1.3224 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7678 -2.3229 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9308 2.9858 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9274 2.8628 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 3.1279 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7491 2.0914 -1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5852 1.6836 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7548 0.5613 2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8863 -0.0335 2.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8977 0.9077 1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2474 -1.9619 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 -2.7492 0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1955 2.4708 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 -1.4779 2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7775 0.2893 2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2380 -0.6763 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0179 1.1030 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8154 0.3389 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 -2.3137 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2766 -3.1140 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6392 -0.9912 -1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9864 1.0740 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2484 2.1591 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9427 -1.3879 1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7166 -1.4979 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3012 -1.3878 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6520 0.4358 1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4306 -2.1159 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0411 -1.4331 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5702 0.5124 -2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0373 -0.4026 -2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7009 -1.7195 1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4268 -2.7812 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0296 -2.6816 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1514 0.4221 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8445 0.7700 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4553 -0.5908 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1829 -1.6951 -3.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2512 -1.5747 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7460 -2.5294 -1.9986 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 7 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 17 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 48 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 25 2 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 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 67 1 0 0 0 0 27 30 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 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> 91750002 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 162 465 323 463 62 220 30 502 428 230 434 485 262 531 351 109 515 190 227 24 165 197 551 84 457 474 413 481 356 297 80 554 263 281 305 213 184 494 134 149 191 271 119 7 247 508 157 59 280 206 75 401 447 497 47 301 325 252 222 67 309 431 3 36 479 144 295 507 120 154 155 210 361 241 239 533 145 302 320 441 35 530 85 236 4 335 96 449 127 366 384 339 156 333 364 348 106 512 43 131 432 396 359 71 557 55 73 153 294 82 344 25 477 16 83 92 42 159 293 221 511 48 442 235 484 12 468 342 126 87 93 20 97 350 17 108 146 209 445 6 279 56 18 81 414 256 211 142 11 9 314 499 10 276 340 98 483 37 143 2 77 532 558 99 95 26 174 517 23 54 565 394 161 539 422 304 104 254 31 28 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 12 0.14 15 -0.28 17 -0.29 19 0.14 21 0.28 22 0.14 24 -0.29 25 -0.28 26 0.14 27 0.14 51 0.15 65 0.15 66 0.4 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 30 hydrophobe 3 26 28 29 hydrophobe 5 2 3 6 9 11 rings 6 2 3 4 5 7 10 rings 6 4 5 8 12 15 17 rings 6 8 15 16 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0577FE7200000001 > <PUBCHEM_MMFF94_ENERGY> 88.4636 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.767 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 18202285801500736727 11135926 11 18272926108129588575 11524674 6 15626219131175103453 11963148 33 18408315584222212291 12166972 35 18202282506913220344 12236239 1 18131634469459572888 12516196 113 18343300370585807889 13533116 47 18272368689972679088 13668630 136 18408604751246797367 13685833 64 18409168814066201241 13690498 29 18335693915507964421 13782708 43 17846208960349639463 13811026 1 18259989305492507202 14068700 675 17489867163832039081 14118638 360 15430304821033739091 14856354 85 17060339643843355509 14931854 50 17531530880639127202 15082195 135 17822868596826304892 15142383 8 12031790262321953746 15183329 4 18040432188049514243 15198563 99 17676763168007679197 15419008 47 16950278521076109037 15461852 350 13623536779549952361 17134984 74 17603584140596196010 18681886 176 18410852153604990832 20028762 73 18343299237089280598 20105231 36 17603594045677069091 2026 5 17986116206765481782 20281389 69 9871752395236083595 21033648 29 8501789434632445878 21150785 3 16443067196821928871 21267235 1 18409172103969075337 21792961 116 17168147810438332960 221357 26 18334296440476295244 22149856 69 18343028765734120241 22224240 67 11239998945438271477 22956985 138 17270902545412276326 23035841 295 17418374701522216679 23522609 53 18057071140537292041 23559900 14 18113340838373693768 23569917 315 18342186556770437318 23576562 1 14346661425735781695 24771750 20 17246972022483807509 249057 3 18187086178338546850 3004659 81 18113054943479749688 335352 9 18261399953742299142 3383291 50 18335420197089411171 397830 11 15266479868421466859 4073 2 17532098365661236683 4098825 35 17894345563130927429 4325135 7 18343302556787114295 465052 167 18343305876649219036 484989 97 18041852821043878099 5385378 56 10952057736354733332 54039377 194 18412547635311620951 59755656 215 17676487233237371210 999808 66 18261399975233362659 > <PUBCHEM_SHAPE_MULTIPOLES> 611.52 22.44 2.33 1.38 15.7 0.56 0.17 -12.38 3.47 -1.16 0.3 1.46 -0.39 -0.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 1266.993 > <PUBCHEM_SHAPE_VOLUME> 349.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB005684 (23-Dehydro-beta-sitosterol)
