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Showing structure for CHEM040366: 4-alpha-Methyl-5-alpha-cholest-7-en-3-one
440345 -OEChem-03232316483D 75 78 0 1 0 0 0 0 0999 V2000 6.8624 1.9753 0.7385 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0249 -0.7220 -0.7064 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3091 -0.7998 0.6580 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7333 0.4147 -0.2792 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2892 0.3227 -0.5653 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4989 -0.7652 -0.2334 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1933 -0.7686 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 0.6043 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8996 0.6940 -1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 -1.9398 1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 -0.1236 0.7602 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4984 -1.8201 0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5453 -1.0423 -1.3035 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8185 1.7282 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 -1.9134 -1.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4955 -1.5129 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0031 -1.6393 1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 -0.0636 0.6893 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5875 -0.6728 -1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3338 1.7978 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9793 1.3140 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9844 -1.0385 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 -0.0035 -2.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2101 -0.3742 2.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4289 0.2484 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8381 0.1633 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3107 1.4793 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2860 2.6566 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4362 1.8009 2.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 0.1107 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5762 1.2879 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7098 0.2078 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9492 1.4536 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 0.7446 -2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1731 -0.0013 -2.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 1.6965 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9695 -1.8501 2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6408 -2.9215 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 0.5947 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -2.7985 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1527 -1.5057 1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3867 -2.0339 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4974 2.4595 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 2.0514 -1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0947 -1.7665 -2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3871 -2.0607 -1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 -2.8595 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 -1.6974 2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 -2.3063 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5856 -2.4610 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9269 -0.7923 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3036 -0.2549 -2.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -0.9190 -1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0468 -1.6168 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6395 2.8344 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7075 1.1941 -1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6846 -1.2497 -1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0946 -1.8759 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3064 1.0147 -2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3506 -0.0008 -3.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6390 -0.2493 -3.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8400 0.2906 2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0299 -1.4086 2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2966 -0.2442 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7286 0.4752 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3754 1.0702 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8760 -0.6461 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5436 -0.1083 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3422 1.3321 1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2684 2.9613 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7775 3.5275 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8236 2.4103 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4158 2.0802 2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8605 2.6448 2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3852 0.9485 3.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 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 24 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 22 25 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 27 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 28 1 0 0 0 0 27 29 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 M END > <PUBCHEM_COMPOUND_CID> 440345 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 5 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.57 16 0.14 17 -0.29 18 0.06 20 0.06 21 0.45 3 0.14 4 0.14 50 0.15 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 23 hydrophobe 3 27 28 29 hydrophobe 5 13 22 25 26 27 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> 8 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0006B81900000001 > <PUBCHEM_MMFF94_ENERGY> 86.5649 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.692 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 16370725967127497733 10554248 39 17702093674112061335 10693767 8 11527675145848839036 10906281 52 18261402177712698470 11456790 92 18260541226070535904 11475781 23 17131835343646031713 11646440 116 17385722504190186420 11963148 33 12107776432528198929 12035758 1 16805324400995350483 12236239 1 18341044194305903854 13690498 29 15410315781224194933 13782708 43 13045940209511262617 14251764 18 18261109716520796479 14341114 176 17313092060974173422 14849402 71 18115030839132628205 14856354 85 17916865859202202687 14955137 171 15574720209547897111 15082195 135 14476955727065144386 15188451 53 12179846121852355657 15196674 1 17458898353662816938 15238133 3 18272085015397362312 15840311 113 18264492798141171485 16728433 281 16772971223729577401 16994733 274 18131346427477737289 18222031 100 11527950040819198206 21033648 29 17489579086809891170 21130935 74 18259981600142434578 21267235 1 17313096416134458202 21424621 283 18131072619487089475 21623969 137 16877663457114440195 21637258 2 11314029089068972307 21756936 100 18411699907514526495 21781051 124 15647345104409786434 21781055 127 18335711546786485964 22122407 14 18340498862582793953 23522609 53 18115042899258130605 23559900 14 17676754462709439482 23569914 152 13538565227785917589 23576562 1 14835822033463656657 3009799 131 15195286430440700235 3178227 256 16877946035512883776 335352 9 17603854629732559886 350125 39 17313374631135850966 3680242 22 17676202494322924724 392239 28 17530966895514054867 397830 11 14273745109000480589 4093350 32 18343585123308374038 4340502 62 17530964687368387698 439807 62 9799394630746218333 465052 167 14057003831945925238 5104073 3 18261379100626707034 5385378 56 18040996211254747018 999808 66 15357696379695877057 > <PUBCHEM_SHAPE_MULTIPOLES> 590.94 19.13 2.19 2.03 14.11 0.44 0.08 13.13 -9.39 0.62 -0.44 1.1 0.04 -2.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 1227.033 > <PUBCHEM_SHAPE_VOLUME> 336.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM040366: 4-alpha-Methyl-5-alpha-cholest-7-en-3-one