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Showing structure for FDB022350 (4a-Methyl-5a-cholesta-8,24-dien-3-one)
22298939 -OEChem-03232313323D 73 76 0 1 0 0 0 0 0999 V2000 7.2040 0.9232 0.7551 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0876 -0.2545 0.4031 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0544 -1.4033 0.4634 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3335 -0.9981 0.9380 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1595 0.7453 -0.2209 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3240 -0.9878 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 0.8577 1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7513 0.2821 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8018 -2.5594 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2646 -2.3750 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1313 -0.4902 -0.2909 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8368 1.3325 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 -2.0633 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6732 -0.3018 0.7476 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5240 -1.5976 -1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3299 0.2999 -1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 1.7560 0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5709 -0.1054 -0.7177 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9777 1.4367 -1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 2.1764 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8207 -1.3340 0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0905 0.9717 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8364 0.8105 1.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5332 -1.2970 -0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2329 -0.7771 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3738 -0.0799 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7994 1.1743 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2412 2.1648 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8621 1.6932 -2.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 -1.7105 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1921 -1.1932 2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 0.5010 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2112 1.7330 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4116 -3.5335 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7287 -2.5108 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8736 -2.4309 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5742 -3.1795 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2093 -0.8973 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 2.1497 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 1.7624 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 -2.8255 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6394 -2.5588 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7290 0.1570 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -2.4735 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4048 -1.2520 -2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3991 0.5652 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9377 1.2113 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8457 -0.4170 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1776 2.6685 0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7869 1.3113 1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5744 0.3259 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 0.7995 -2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3964 2.3614 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 1.7124 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2353 2.7818 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6149 2.7862 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8035 -1.8270 1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7014 -2.1265 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8494 1.2204 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6292 0.4513 2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1884 1.6604 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5623 -0.9705 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2803 -2.0081 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5241 -1.8260 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9375 -1.6188 0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5236 -0.1478 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0960 -0.6955 -1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5681 3.0286 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2529 2.5191 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2644 1.7594 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8894 1.9724 -2.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2242 2.5767 -2.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5269 0.9522 -3.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 30 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 21 1 0 0 0 0 14 23 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 22 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 22 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 25 1 0 0 0 0 21 57 1 0 0 0 0 21 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 2 0 0 0 0 26 67 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22298939 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 14 9 12 10 11 15 20 21 3 13 7 19 22 2 17 16 4 18 5 6 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.57 12 0.14 13 0.14 18 0.06 20 0.06 22 0.45 25 0.14 26 -0.29 27 -0.28 28 0.14 29 0.14 3 0.14 5 0.14 6 -0.28 67 0.15 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 23 hydrophobe 3 27 28 29 hydrophobe 4 14 21 25 26 hydrophobe 5 2 3 4 9 10 rings 6 2 3 6 7 8 12 rings 6 5 11 17 18 20 22 rings 6 5 6 8 11 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 0154413B00000001 > <PUBCHEM_MMFF94_ENERGY> 84.3123 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.713 > <PUBCHEM_SHAPE_FINGERPRINT> 10554248 39 18343024397841823604 10763959 59 18040159521528852165 10835480 77 18341893038915808112 11719270 70 18272932713567840382 12236239 1 16988853764969714730 12516196 113 9727635003203753391 12838862 33 18131339839921045072 13533116 47 17846788386462603794 13690498 29 17845075455195810175 13878862 14 18059282254156982128 13914758 101 17894346670266768459 14294032 229 16371561467168642581 15131766 46 17317618917823663836 15142383 8 17821444660563895604 15183329 4 18272367547642876817 15196674 1 18200321038805010450 15238133 3 16732706055705367052 20105231 36 10737283520341757824 20511986 3 18343012333073193974 20715895 44 18409168822413490708 21033648 29 18040151837779319518 21150785 3 15985101929177153337 21279426 13 18341900700894636927 21859007 373 18114173112329545332 22121540 332 18117258303587430389 23559900 14 17987796444450302249 2838139 119 17821443578322035637 3004659 81 18410017650086125290 335352 9 18272661151865837486 34797466 226 14045750356849026720 3633792 109 18201159854143551761 4073 2 18191594249501873554 5104073 3 18341068349028099162 59755656 215 18409451371337942094 6004065 56 17561078159000528880 > <PUBCHEM_SHAPE_MULTIPOLES> 590.94 19.38 2.41 1.44 11.22 0.38 -0.38 -8.85 -4.44 0.26 -0.18 1.58 -0.54 2.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 1234.172 > <PUBCHEM_SHAPE_VOLUME> 334.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022350 (4a-Methyl-5a-cholesta-8,24-dien-3-one)
