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Showing structure for CHEM025642: 24-Methyl-lanost-9(11)-en-3-beta-ol
157009885 -OEChem-03242319153D 84 87 0 1 0 0 0 0 0999 V2000 7.7945 -0.7553 -0.5752 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0106 0.8399 -0.7882 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8087 -0.1767 0.0805 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5340 0.8042 -0.4459 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2612 0.1481 -0.3541 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5323 -0.7500 0.2560 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0312 -0.6181 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7812 2.1378 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 0.6170 -0.0085 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2602 1.6908 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3171 -1.5969 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0383 1.7867 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 1.7793 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8431 0.6133 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0743 0.5457 -2.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 -1.6785 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2075 -1.8504 -0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6748 0.0371 1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3887 -0.3534 0.5409 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3898 -0.5776 -0.7549 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7212 -1.9102 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5608 -1.1597 1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4044 0.5748 1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 1.9294 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7518 0.0978 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3002 -1.8751 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8960 0.0081 0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2345 0.3948 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5682 1.8563 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0511 -0.4876 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3928 -0.1222 -0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7227 -1.9493 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 1.1094 -1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4382 -0.2834 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6197 2.8866 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5221 2.6131 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0955 0.8262 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7541 2.1940 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7798 1.9875 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6122 -1.9253 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7262 -2.3305 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6046 1.5772 1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7307 2.8078 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9423 2.7358 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8309 1.7689 1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4093 -0.3975 -2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4362 1.3381 -2.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 0.5159 -2.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5714 -2.6718 0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 -1.6787 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8006 -2.8399 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 1.0353 1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 -0.1000 1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2653 -0.6813 2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3005 0.0936 1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2305 -0.3602 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9905 -2.2417 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1225 -2.6865 -1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5636 -1.3656 2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1203 -0.3932 2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9961 -2.0833 1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 1.3168 2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3077 -0.4028 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4781 0.8009 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9857 2.0880 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4801 1.9058 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1346 2.8042 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7102 1.1357 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9886 -0.5052 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 -2.3673 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5443 -2.1832 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2390 -2.2886 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0830 -1.4625 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6799 0.6687 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9601 -0.9913 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9054 2.0372 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3315 2.2236 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6814 2.4740 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1301 -0.8988 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8065 0.8092 -0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3172 -0.0407 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6967 -2.2134 -0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3945 -2.5659 0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8546 -2.2285 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 73 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 18 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 7 16 2 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 13 1 0 0 0 0 9 14 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 16 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 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 20 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 17 21 1 0 0 0 0 17 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 25 1 0 0 0 0 19 26 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 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 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 27 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 28 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 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 31 1 0 0 0 0 30 32 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157009885 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 19 14 12 7 10 15 13 6 16 18 17 9 11 20 4 2 8 5 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 11 0.14 16 -0.29 20 0.28 27 0.14 28 -0.28 29 0.14 30 -0.28 31 0.14 32 0.14 4 0.14 49 0.15 6 0.14 7 -0.28 73 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 26 hydrophobe 1 29 hydrophobe 3 14 23 24 hydrophobe 3 30 31 32 hydrophobe 4 19 25 27 28 hydrophobe 5 2 3 5 8 10 rings 6 2 3 4 7 11 16 rings 6 4 6 7 9 12 13 rings 6 6 9 14 17 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 095BC7DD00000001 > <PUBCHEM_MMFF94_ENERGY> 135.5032 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.927 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18411419553540234260 10299344 5 18131914858342171207 10580692 12 18413671318514087721 11578080 2 16700592719142383890 11719270 70 17346600759951669615 12107698 1 16056881320987509904 12236239 1 17132112459520931356 12516196 113 18411418414688040113 12664476 115 18334575738110204996 12838862 33 18187069673011148555 13617811 41 16877664552230874324 14118638 360 16443338728949206373 14170010 4 18411700993587351440 14251764 18 18410856560278171137 14294032 229 16082200789602020701 14341114 176 18410578374998586688 1454969 45 18408606963476838135 14856354 85 16056875854465040285 15131766 46 16556193878225426912 15142383 8 16226044496794299527 15183329 4 18334011680002304987 15198563 99 17531523179573427805 15301273 46 18113338613237353077 15461852 350 18060138765499150743 15840311 113 18261395588990364653 15849732 13 18410575098344806695 16087824 20 18187360975670183253 16120349 18 18334857255324627053 18608769 82 18410291427858825652 19301679 30 17202212807340465030 20771845 140 16558464189864953382 20771845 171 16558764420678755628 21033648 29 18341883122105035496 21130935 74 18271810086452561603 21150785 3 13840268087352436333 21267235 1 18340492171629920454 21792934 111 18343012256280221680 21792961 116 16443056171308700503 22224240 67 18412543219225371475 23559900 14 18336264651630288600 23569917 315 18338243760398803843 23569943 247 18116993274447197875 24771293 8 18408045113214789029 249057 25 17846232072160114361 249057 3 18411982485759807591 255183 451 18055924191159158086 3009799 131 16732702753381924781 335352 9 18410296921137958262 34797466 226 18341337738699587052 350125 39 18410295813194949924 3633792 109 18341335509553414739 4073 2 18187652460859822163 4093350 32 17703793591544182550 4325135 7 17988924470582305039 58260988 393 15430027743591928172 59755656 215 18186522085723475483 59755656 520 14261343640384840453 6009941 240 17095248046945425179 6081469 158 16805600344128218550 6523845 18 15984819307475673836 > <PUBCHEM_SHAPE_MULTIPOLES> 652.68 23.72 2.1 1.27 33.57 0.05 0 -1.87 0.63 -0.67 0.08 -0.52 0.07 0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 1355.846 > <PUBCHEM_SHAPE_VOLUME> 369.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025642: 24-Methyl-lanost-9(11)-en-3-beta-ol
