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Showing structure for CHEM026153: 6beta-Hydroxystigmasta-4,22-dien-3-one
157009979 -OEChem-03242319373D 77 80 0 1 0 0 0 0 0999 V2000 3.7723 2.7172 -1.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6941 -0.8383 0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7522 -0.2039 -0.2373 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2805 0.1152 -1.3425 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6453 0.6110 -0.8139 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2368 -0.2922 0.2985 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8354 -0.9544 -1.0564 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1209 -1.0788 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6305 0.2207 0.8394 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3203 -1.1636 -2.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1912 -0.5121 1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 -1.8376 -2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.7804 -1.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 1.0814 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5605 0.5654 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9789 1.3623 -1.4819 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8602 -1.7455 -0.2533 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2648 -0.9224 1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 1.4713 1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7368 -0.7034 2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 0.1967 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3541 -2.9471 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9447 -0.8159 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5160 -0.5010 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1172 -0.5351 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1442 0.4128 0.2424 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6098 1.8689 0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6719 -0.1210 1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1107 2.4247 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6095 2.8499 1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3023 -1.5055 1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 0.9115 -1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 1.6044 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4229 -1.2757 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 -0.2212 -1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 -2.0934 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 -1.1870 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1108 -1.8517 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5085 -0.9224 -3.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9843 0.4273 1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 -1.2121 2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5502 -1.9417 -2.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8473 -2.8409 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 1.4396 -2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8470 -0.1870 -2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5468 1.7569 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9638 0.8767 1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 1.6398 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6743 1.3875 -2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 -2.1919 0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1698 -1.8753 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7275 -1.0490 2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0241 1.2202 2.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8519 2.2406 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 1.9342 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1305 -1.5887 2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8915 0.1631 2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4771 0.4409 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6598 -2.6658 -2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6164 -3.7527 -1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2329 -3.3918 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7404 -0.3575 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4247 3.1999 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3587 -0.9819 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9916 0.4401 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7418 1.8525 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8779 -0.1385 2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4537 0.5444 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7238 3.4424 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9218 2.4593 -1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2987 1.8222 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8030 2.6159 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2212 3.8740 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5616 2.8360 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0948 -1.5185 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7473 -1.7885 2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5644 -2.2709 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 63 1 0 0 0 0 2 24 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 34 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 16 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 49 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 50 1 0 0 0 0 18 20 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 24 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 24 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 25 2 0 0 0 0 23 62 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 65 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 66 1 0 0 0 0 28 31 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 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 M END > <PUBCHEM_COMPOUND_CID> 157009979 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 621 62 260 224 645 711 659 593 579 257 703 28 343 488 142 360 652 353 556 41 633 301 665 45 444 219 715 199 35 523 156 123 60 307 423 127 658 482 434 705 507 653 594 512 293 177 7 103 639 297 481 583 650 369 470 152 546 245 522 5 258 88 361 136 727 438 31 160 537 324 320 119 413 319 667 483 17 187 167 61 235 654 138 571 695 264 365 655 405 310 137 564 649 630 382 484 151 275 163 282 430 84 40 322 269 416 677 552 684 315 392 32 105 229 170 124 634 431 302 99 228 14 30 241 278 239 449 513 36 286 25 256 141 348 619 624 57 192 521 367 265 157 208 248 525 266 112 180 50 464 232 185 604 121 364 98 38 64 66 201 19 253 309 182 547 15 341 675 270 37 389 12 26 704 334 349 76 53 326 238 732 97 6 262 39 468 3 299 8 87 2 184 111 72 9 194 355 4 54 415 44 10 83 176 515 606 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.68 15 -0.28 16 0.42 17 0.14 2 -0.57 20 0.06 21 -0.14 23 -0.29 24 0.49 25 -0.29 26 0.14 58 0.15 62 0.15 63 0.4 64 0.15 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 22 hydrophobe 1 31 hydrophobe 3 27 29 30 hydrophobe 4 25 26 27 28 hydrophobe 5 3 4 7 10 12 rings 6 3 4 5 6 8 11 rings 6 5 6 9 13 15 16 rings 6 9 15 18 20 21 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 095BC83B00000001 > <PUBCHEM_MMFF94_ENERGY> 91.5051 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.213 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18341337781522548721 10100884 174 17605564469030247635 105312 117 17917990569091282999 10533779 1 17842837725563722121 10554248 39 15985105232592865132 10674148 151 18408603652917013050 11135609 149 15337452064115721148 11135609 187 12319735856055697636 11796584 16 18131350843421996790 11963148 33 12324243896669547985 12107183 9 18407757032198146654 12166972 35 17676491661122404300 12236239 1 18334012821851630284 12373685 5 11959737040676804412 12422481 6 18114738235937195613 12596602 18 17531248383607932169 12616971 3 18187358869727270783 12778500 126 18334014969599321124 12838862 33 14189279454067660410 12969540 114 16558751213458693173 13673619 4 15213299724711181342 13685833 64 16588021312533469938 13726171 33 17771080576443972928 13782708 43 14852150785915215530 14849402 71 17749398112987415420 14955137 171 14923947868495936167 15021287 119 17603584127711319941 15142383 8 18131346402504225672 15183329 4 18260540130399791135 15238133 3 18343302569709075648 15274700 147 14896294270394259689 18608769 82 13190346768268862184 19246450 95 18044920295344998881 20567600 254 16702296836962291198 20715895 44 16056599884997923930 21033648 29 16917073308218466279 21150785 3 10664098952295862475 21267235 1 17240479192189725978 21792964 463 17677635183591923260 21859007 373 17774996856610478912 2260408 40 16299236692279482203 23522609 53 17896057540788746268 23559900 14 16988018179535660422 23569943 247 16443889575463203826 2838139 119 17917704713031788537 3009799 131 14549024277401113227 335352 9 13614524083122362784 3459 39 18343016671475082917 3633792 109 16877931764592300843 4093350 32 18410296943730886126 437815 12 14418139517321797693 46194498 28 14201115713725606406 5104073 3 18040714817802942688 5385378 56 17560530516564336311 563151 248 17894919576598772523 58083652 198 17531235201699329301 6086070 43 16844710002613698891 7226269 152 17989485212927843793 > <PUBCHEM_SHAPE_MULTIPOLES> 626.23 19.11 2.38 2 7.07 0.55 0.13 4.24 -8.96 3.93 0.6 -1.19 -0.23 -1.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 1304.71 > <PUBCHEM_SHAPE_VOLUME> 354.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026153: 6beta-Hydroxystigmasta-4,22-dien-3-one
