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Showing structure for CHEM023003: 24-Methyllathosterol ferulate
157009743 -OEChem-03242317483D 98102 0 1 0 0 0 0 0999 V2000 4.2587 -0.1600 -0.6644 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 2.0534 -0.8367 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7491 -2.1821 1.2225 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8635 -0.5385 0.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4394 -0.0755 -0.1322 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5975 1.1626 0.2411 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4975 0.1010 -0.7516 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0243 -0.3945 -0.4581 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8342 0.5842 -0.2621 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1372 0.8385 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8897 -0.6363 -1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4081 -1.0234 -1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4315 1.8370 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7222 0.7620 0.2759 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8903 1.5754 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.6896 -1.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0282 -0.3589 -0.3015 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4287 -1.1722 0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 1.0876 1.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4261 1.2429 1.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2258 0.5087 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0282 -1.6865 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 -0.9465 -1.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 0.1986 -0.8859 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3560 0.3456 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1454 -1.0001 -1.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5572 -0.6075 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8808 0.0656 0.5097 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.0297 -0.9443 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1508 0.8714 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2520 1.1362 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4072 -1.7494 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2866 -0.3046 1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4979 0.3077 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5583 1.1267 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9466 0.6873 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1998 -0.5531 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0078 1.5119 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5142 -0.9690 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3223 1.0961 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5754 -0.1444 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6093 -2.9640 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6150 1.8613 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 0.8638 -1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8482 1.1979 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0023 0.0961 -2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4094 -1.5431 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3528 -1.9225 -0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0433 -1.3168 -2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2222 2.9098 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2413 1.4002 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6329 1.6612 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4091 1.1676 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3908 2.5059 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5852 0.1616 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 -1.5556 -2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9103 -1.1632 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9630 -0.8660 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4133 -1.4357 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8958 -2.0945 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 2.0278 2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2804 0.3196 2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9113 1.7710 2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6995 1.3919 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 -0.3034 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -1.6116 1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 -1.9238 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3350 -2.5579 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3755 -1.8904 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6747 -1.0844 -2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8363 1.0824 -1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3067 0.8126 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5213 1.1490 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3096 -1.6558 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0140 -1.6563 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2186 -0.2437 -2.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7159 -1.0400 -0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3382 -1.4361 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6870 0.5872 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6544 -1.6575 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3013 0.7229 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2198 1.5931 -0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5267 1.9555 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7902 -1.1068 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1914 -2.4766 -0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5569 -2.3164 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8077 0.3282 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0345 0.3071 2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9910 -1.0770 1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5656 -0.7683 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4294 2.1969 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3581 -1.1608 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8293 2.4813 -0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1397 1.7483 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4621 0.1585 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9828 -3.8973 2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0193 -3.2405 0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0068 -2.4751 2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 30 1 0 0 0 0 2 30 2 0 0 0 0 3 39 1 0 0 0 0 3 42 1 0 0 0 0 4 41 1 0 0 0 0 4 95 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 44 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 45 1 0 0 0 0 10 20 2 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 15 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 23 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 20 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 21 24 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 24 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 25 27 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 27 28 1 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 28 79 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 29 80 1 0 0 0 0 30 34 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 31 83 1 0 0 0 0 32 84 1 0 0 0 0 32 85 1 0 0 0 0 32 86 1 0 0 0 0 33 87 1 0 0 0 0 33 88 1 0 0 0 0 33 89 1 0 0 0 0 34 35 2 0 0 0 0 34 90 1 0 0 0 0 35 36 1 0 0 0 0 35 91 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 92 1 0 0 0 0 38 40 2 0 0 0 0 38 93 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 94 1 0 0 0 0 42 96 1 0 0 0 0 42 97 1 0 0 0 0 42 98 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157009743 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 31 77 97 90 35 51 100 53 40 80 81 45 70 92 30 14 56 17 68 75 9 86 12 83 67 19 50 42 41 49 69 82 15 25 59 46 107 44 32 43 13 38 89 47 29 78 105 36 57 88 74 71 5 91 79 72 34 48 21 84 96 65 54 33 66 104 20 52 73 108 93 18 7 4 39 95 23 28 61 55 1 26 102 106 101 63 94 62 10 6 58 16 22 85 76 24 60 103 87 37 64 27 11 8 3 98 99 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.43 10 -0.28 19 0.14 2 -0.57 20 -0.29 24 0.28 3 -0.36 30 0.71 34 -0.14 35 -0.18 36 0.03 37 -0.15 38 -0.15 39 0.08 4 -0.53 40 -0.15 41 0.08 42 0.28 6 0.14 63 0.15 7 0.14 90 0.15 91 0.15 92 0.15 93 0.15 94 0.15 95 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 31 hydrophobe 1 4 donor 3 29 32 33 hydrophobe 5 17 25 27 28 29 hydrophobe 5 5 6 9 13 15 rings 6 36 37 38 39 40 41 rings 6 5 6 7 10 11 12 rings 6 7 8 10 14 19 20 rings 6 8 14 16 21 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 42 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 095BC74F00000002 > <PUBCHEM_MMFF94_ENERGY> 139.4351 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.038 > <PUBCHEM_SHAPE_FINGERPRINT> 10168742 298 14490477440308422522 10580692 12 12757142480959324869 10883706 142 17530965795844301629 12013929 2 13262396669709204220 12089408 11 18342458136985574580 12559415 90 18333729097362258749 12664476 115 17489868241167469936 13947947 74 16128658535365535777 14251920 1 18113337519070407177 14344974 52 13614515272983675207 15247644 1 17530686510832037971 15510794 2 16950000323554686786 16728433 110 17561081418997173449 20105231 36 16153423936224318690 20501277 279 16056881333830401222 21102433 48 18410291410669251578 232437 2 18333731325136403940 24893992 56 17988923397056811040 3092352 35 18260267474024868467 335352 9 17418092131967227237 5028188 123 12175615184288137485 5381727 24 18259985977109039211 59521270 166 7853584496645270227 6201320 215 18267863887786809116 6691757 9 17703796937999069158 9663363 56 15985106314660587489 > <PUBCHEM_SHAPE_MULTIPOLES> 840.86 55.82 1.8 1.42 20.63 0.39 -0.03 12.15 -13 1.76 -0.51 -0.05 0.36 -3.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 1764.547 > <PUBCHEM_SHAPE_VOLUME> 472.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023003: 24-Methyllathosterol ferulate
