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Showing structure for CHEM025943: 25-Dehydrositostanol
6321371 -OEChem-03242319103D 80 83 0 1 0 0 0 0 0999 V2000 -8.2202 0.2819 -1.4052 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 0.3016 0.9131 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5318 -0.9817 0.4890 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0476 -0.8864 0.6957 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5915 0.3054 -0.1578 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1555 0.4428 -0.0449 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6677 -0.1545 0.6324 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2823 1.4504 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7758 -0.9286 -0.4668 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8103 1.6184 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 -2.0953 1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 -2.2016 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7041 -1.6073 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2705 -2.0900 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6837 1.5230 -1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 0.6796 2.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 0.7133 1.2072 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3083 -0.8985 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5701 0.8502 1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2097 1.5577 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8009 0.1920 -1.4738 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1862 0.1407 0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 2.1581 0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 0.0347 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0138 -0.4874 -0.7677 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2260 -0.7954 -2.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0765 0.4493 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5642 -1.4574 -2.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1834 1.8386 -0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9006 0.0465 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3731 -1.1346 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2483 -0.7032 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 0.0546 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7914 -0.2024 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1503 2.4144 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 1.2641 -1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4389 -1.1372 -1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1021 2.3812 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 2.0203 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 -2.2360 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1374 -3.0543 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 -2.5052 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4236 -3.0034 1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1256 -1.6724 2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3143 -2.2407 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5916 -1.9714 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7070 -3.0325 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2688 1.3379 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3412 2.5204 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 -0.0777 3.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5191 1.6268 2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0231 0.8061 2.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6892 0.7386 2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7414 -0.7639 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6927 -1.8665 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2142 1.8563 1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6555 0.8676 1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1772 0.1722 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5059 2.2786 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6486 1.9436 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5398 -0.0765 -2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9098 0.7833 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2840 -0.8469 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 2.2165 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 2.6962 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9050 2.7183 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8814 -0.6594 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4441 1.0022 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4639 0.5035 -0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0800 -1.4511 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4325 -1.4731 -2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1280 0.1167 -2.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4029 -0.7875 -2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6161 -1.7281 -3.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6923 -2.3712 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3979 1.8079 -1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9876 2.4121 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2548 2.3952 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8357 -0.9519 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6596 0.7057 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 69 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 11 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 6 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 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 15 20 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 53 1 0 0 0 0 18 21 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 21 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 22 24 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 25 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 70 1 0 0 0 0 26 28 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6321371 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 7 3 2 5 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 21 0.28 25 0.14 27 -0.28 29 0.14 30 -0.3 69 0.4 79 0.15 80 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 28 hydrophobe 5 2 3 7 11 13 rings 6 17 22 24 25 26 27 hydrophobe 6 2 3 4 5 8 10 rings 6 4 5 6 9 12 14 rings 6 6 9 15 18 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 006074DB00000001 > <PUBCHEM_MMFF94_ENERGY> 92.9639 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.762 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 10737287943946432486 10076449 9 18410295835492277691 10299344 5 13110963145798564440 10554248 39 17532628196969552079 10670039 82 18335978688655638865 10835480 77 18342177834603839104 11007060 377 18409736140232809569 11315181 36 18130787888988485081 11456790 92 12180113312195355444 12011746 2 18341323453654100027 12120059 9 17988351638179025110 12166972 35 15051727616380451354 12236239 1 17168137940524417370 12539765 74 15574716863731619202 12954195 1 18201446817740658040 13383668 362 8429440525098762735 13540713 4 18124027103167674427 13540713 5 18049717417385028545 13685833 64 16056878039669521980 13782708 43 15410896232594339888 13811026 1 18202002114911508326 14251764 18 12679177241083766384 14294032 229 17822847555370129972 14840074 17 16515402971491234983 14849402 71 14129352813734911095 14856354 85 17603592962707363435 14931854 50 18340200804694790949 15183329 4 18335141982081710186 15198563 99 18201162044351266496 16994733 274 16660357061232784885 18603816 31 14836110084172084421 18608769 82 18042131006724752979 18681886 176 18335411417859304785 19841028 212 15195298486387560036 19958102 18 18271253737926840166 2026 5 16844737426027643758 20567600 247 16343982494492367718 21150785 3 18202278108681533845 21267235 1 18337391647439366707 21279426 13 18411139160262026296 21307412 95 18201169805625683022 21637258 2 15482670165163821074 21792934 111 9511465524342092627 21792961 116 18411420600520608154 22122407 14 15140974936942993204 22224240 67 12612753510525462753 22393880 68 18337945791997720235 23559900 14 18272930565915082584 23569943 247 17415292641496996998 23576562 1 18042128828400438709 249057 3 18409164441610353733 2838139 119 15864068789103911830 335352 9 18335411392542778725 4058900 60 17458910340315245219 4073 2 17385722483274630187 4325135 7 17749102283765004279 437815 12 17989208148613910368 44880568 143 18343308028929741348 58902169 19 16950564411268786198 59682541 52 17917712427057056008 59755656 215 18411133619501169166 59755656 520 15574713612303777978 > <PUBCHEM_SHAPE_MULTIPOLES> 611.52 22.53 2.04 1.82 15.88 0.24 0.43 -1.11 14.81 -0.47 -0.08 1.59 0.23 1.86 > <PUBCHEM_SHAPE_SELFOVERLAP> 1258.438 > <PUBCHEM_SHAPE_VOLUME> 351.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025943: 25-Dehydrositostanol
